Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_dmso.com Output=isavuconazole_2113413_PW6B95D3_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-12250.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= 12252. 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 31-May-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=dmso) ---------------------------------------------------------------------- 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=21,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 2.23267 5.3278 7.76413 F -0.16744 7.34613 1.44808 F 3.06061 10.11467 4.83284 O 2.79307 5.89937 5.09923 H 1.83919 5.73554 5.08435 N 4.78964 6.2553 1.47745 N 4.77344 8.24938 2.54277 N 4.7107 7.23183 3.43082 N 1.92626 7.69826 8.77806 N -0.17192 9.20611 15.9092 C 4.82409 7.60974 1.39354 C 4.70645 6.05563 2.77293 C 4.48306 7.50037 4.8232 C 2.99929 7.29382 5.1916 C 2.09462 8.06316 4.17156 C 1.31023 7.35106 3.26486 C 0.583 8.0418 2.31164 C 0.54927 9.43783 2.29193 C 1.3701 10.09067 3.16874 C 2.15551 9.44895 4.0711 C 2.64719 7.8156 6.51728 C 2.26356 7.0963 7.63701 C 1.75889 5.48605 9.38558 C 1.65294 6.82002 9.75735 C 1.26445 7.30976 11.08585 C 1.0745 6.44093 12.16304 C 0.70507 6.92447 13.40389 C 0.51986 8.29726 13.58826 C 0.71121 9.17421 12.51711 C 1.08049 8.68136 11.27987 C 0.13806 8.80013 14.86934 H 4.89488 8.13909 0.45771 H 4.64344 5.1075 3.27975 H 1.31402 6.27202 3.22615 H -0.16697 9.9402 1.65082 H 2.66063 8.88847 6.64633 H 1.57136 4.61339 9.98922 H 1.22277 5.37633 12.04076 H 0.56074 6.2486 14.235 H 0.56813 10.2357 12.6633 H 1.23186 9.34936 10.44421 H 4.77698 8.52762 5.00931 H 5.07911 6.82423 5.43583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7733 estimate D2E/DX2 ! ! R2 R(1,23) 1.6967 estimate D2E/DX2 ! ! R3 R(2,17) 1.339 estimate D2E/DX2 ! ! R4 R(3,20) 1.3574 estimate D2E/DX2 ! ! R5 R(4,5) 0.968 estimate D2E/DX2 ! ! R6 R(4,14) 1.4126 estimate D2E/DX2 ! ! R7 R(6,11) 1.3575 estimate D2E/DX2 ! ! R8 R(6,12) 1.3134 estimate D2E/DX2 ! ! R9 R(7,8) 1.352 estimate D2E/DX2 ! ! R10 R(7,11) 1.3162 estimate D2E/DX2 ! ! R11 R(8,12) 1.3477 estimate D2E/DX2 ! ! R12 R(8,13) 1.4362 estimate D2E/DX2 ! ! R13 R(9,22) 1.3335 estimate D2E/DX2 ! ! R14 R(9,24) 1.3435 estimate D2E/DX2 ! ! R15 R(10,31) 1.1585 estimate D2E/DX2 ! ! R16 R(11,32) 1.0775 estimate D2E/DX2 ! ! R17 R(12,33) 1.0769 estimate D2E/DX2 ! ! R18 R(13,14) 1.5427 estimate D2E/DX2 ! ! R19 R(13,42) 1.0846 estimate D2E/DX2 ! ! R20 R(13,43) 1.0898 estimate D2E/DX2 ! ! R21 R(14,15) 1.5655 estimate D2E/DX2 ! ! R22 R(14,21) 1.4675 estimate D2E/DX2 ! ! R23 R(15,16) 1.3944 estimate D2E/DX2 ! ! R24 R(15,20) 1.3908 estimate D2E/DX2 ! ! R25 R(16,17) 1.3837 estimate D2E/DX2 ! ! R26 R(16,34) 1.0797 estimate D2E/DX2 ! ! R27 R(17,18) 1.3966 estimate D2E/DX2 ! ! R28 R(18,19) 1.367 estimate D2E/DX2 ! ! R29 R(18,35) 1.0846 estimate D2E/DX2 ! ! R30 R(19,20) 1.3575 estimate D2E/DX2 ! ! R31 R(21,22) 1.385 estimate D2E/DX2 ! ! R32 R(21,36) 1.0807 estimate D2E/DX2 ! ! R33 R(23,24) 1.3889 estimate D2E/DX2 ! ! R34 R(23,37) 1.0775 estimate D2E/DX2 ! ! R35 R(24,25) 1.4682 estimate D2E/DX2 ! ! R36 R(25,26) 1.3969 estimate D2E/DX2 ! ! R37 R(25,30) 1.3974 estimate D2E/DX2 ! ! R38 R(26,27) 1.382 estimate D2E/DX2 ! ! R39 R(26,38) 1.0818 estimate D2E/DX2 ! ! R40 R(27,28) 1.3975 estimate D2E/DX2 ! ! R41 R(27,39) 1.0809 estimate D2E/DX2 ! ! R42 R(28,29) 1.3975 estimate D2E/DX2 ! ! R43 R(28,31) 1.4282 estimate D2E/DX2 ! ! R44 R(29,30) 1.382 estimate D2E/DX2 ! ! R45 R(29,40) 1.081 estimate D2E/DX2 ! ! R46 R(30,41) 1.0805 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.8742 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.1761 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.372 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.0952 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.6548 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.2263 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.491 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.3397 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.4633 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0612 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4742 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4028 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.9939 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.6032 estimate D2E/DX2 ! ! A15 A(8,13,14) 111.0342 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.4888 estimate D2E/DX2 ! ! A17 A(8,13,43) 110.0165 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.2727 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.9818 estimate D2E/DX2 ! ! A20 A(42,13,43) 110.0556 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.8895 estimate D2E/DX2 ! ! A22 A(4,14,15) 110.9862 estimate D2E/DX2 ! ! A23 A(4,14,21) 112.0252 estimate D2E/DX2 ! ! A24 A(13,14,15) 109.5362 estimate D2E/DX2 ! ! A25 A(13,14,21) 113.5078 estimate D2E/DX2 ! ! A26 A(15,14,21) 105.9748 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.8525 estimate D2E/DX2 ! ! A28 A(14,15,20) 120.76 estimate D2E/DX2 ! ! A29 A(16,15,20) 119.1115 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.2514 estimate D2E/DX2 ! ! A31 A(15,16,34) 122.1186 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.4266 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.6519 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.7832 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.4277 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.9896 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.1619 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6725 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.2287 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.511 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.7993 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.5837 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.742 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.2497 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.9907 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.6092 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.499 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.8312 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.5124 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.5598 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.9252 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.6599 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.691 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.6453 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7534 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.1996 estimate D2E/DX2 ! ! A57 A(26,25,30) 119.0469 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.7369 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.4167 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.8445 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.8403 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.4827 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6768 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.813 estimate D2E/DX2 ! ! A65 A(27,28,31) 119.9765 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.2104 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.9327 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6298 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.4374 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.6296 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7501 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.6203 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.899 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9824 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.0967 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 177.1032 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.3082 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.1451 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -164.9337 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -46.7309 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.508 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2624 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.8508 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.8518 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.2275 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.9284 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -172.6792 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.4143 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.1812 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 1.1823 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -178.8929 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 171.9381 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -8.1371 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 98.6695 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -22.0197 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -141.8512 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -71.2467 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 168.064 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 48.2325 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.4901 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.8268 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.747 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.9239 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 69.421 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -49.7599 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -167.976 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.5484 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 69.2707 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -48.9454 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -51.2676 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -170.4485 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 71.3354 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -4.7431 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -178.6552 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 110.6059 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.3061 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -126.5866 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 59.5014 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 5.4414 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -172.9455 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -113.1288 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 68.4843 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 126.617 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -51.7699 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -175.7925 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -1.0577 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.78 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 172.9547 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.0035 estimate D2E/DX2 ! ! D56 D(14,15,20,19) 179.3299 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -170.953 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 5.3733 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.9177 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -4.1855 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 5.1526 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -179.1152 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -177.9412 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.7021 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 6.3741 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -168.9826 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.6991 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 172.4282 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 173.0728 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -3.1288 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 5.2496 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -177.7932 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.3326 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.6246 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.6683 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.9512 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.735 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.5479 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -174.8152 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 5.1293 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 5.9351 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -174.1204 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.8142 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.6978 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.2412 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.2468 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.8196 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.1459 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.2344 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.8001 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.0778 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9012 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.4181 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.4053 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.0952 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9995 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.7296 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.1757 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.1018 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9364 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9932 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0313 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.0646 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9705 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8969 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.068 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= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232672 5.327795 7.764129 2 9 0 -0.167440 7.346127 1.448081 3 9 0 3.060614 10.114670 4.832842 4 8 0 2.793072 5.899374 5.099229 5 1 0 1.839188 5.735541 5.084351 6 7 0 4.789637 6.255296 1.477453 7 7 0 4.773436 8.249377 2.542768 8 7 0 4.710695 7.231826 3.430816 9 7 0 1.926260 7.698256 8.778063 10 7 0 -0.171916 9.206107 15.909198 11 6 0 4.824086 7.609741 1.393542 12 6 0 4.706448 6.055631 2.772930 13 6 0 4.483058 7.500373 4.823196 14 6 0 2.999290 7.293818 5.191599 15 6 0 2.094619 8.063164 4.171557 16 6 0 1.310225 7.351058 3.264859 17 6 0 0.582996 8.041804 2.311644 18 6 0 0.549273 9.437828 2.291933 19 6 0 1.370096 10.090671 3.168737 20 6 0 2.155514 9.448954 4.071097 21 6 0 2.647191 7.815596 6.517276 22 6 0 2.263558 7.096303 7.637008 23 6 0 1.758891 5.486047 9.385583 24 6 0 1.652944 6.820020 9.757347 25 6 0 1.264445 7.309761 11.085853 26 6 0 1.074504 6.440928 12.163044 27 6 0 0.705065 6.924466 13.403894 28 6 0 0.519857 8.297265 13.588258 29 6 0 0.711207 9.174208 12.517107 30 6 0 1.080495 8.681363 11.279869 31 6 0 0.138064 8.800125 14.869337 32 1 0 4.894879 8.139092 0.457714 33 1 0 4.643435 5.107502 3.279747 34 1 0 1.314023 6.272016 3.226152 35 1 0 -0.166970 9.940196 1.650816 36 1 0 2.660625 8.888471 6.646331 37 1 0 1.571363 4.613392 9.989223 38 1 0 1.222767 5.376327 12.040762 39 1 0 0.560742 6.248604 14.235004 40 1 0 0.568134 10.235698 12.663300 41 1 0 1.231865 9.349355 10.444207 42 1 0 4.776982 8.527624 5.009312 43 1 0 5.079112 6.824234 5.435833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.051714 0.000000 3 F 5.673809 5.435234 0.000000 4 O 2.782525 4.918191 4.232170 0.000000 5 H 2.739032 4.454549 4.553231 0.967966 0.000000 6 N 6.849863 5.075765 5.398419 4.150929 4.688817 7 N 6.500287 5.140667 3.414310 3.997480 4.624806 8 N 5.342615 5.266925 3.605445 2.869897 3.635739 9 N 2.596350 7.631265 4.763463 4.185828 4.183699 10 N 9.336246 14.580242 11.574126 11.686790 11.544119 11 C 7.246177 4.998780 4.605788 4.558782 5.103363 12 C 5.617952 5.213002 4.840228 3.016138 3.696797 13 C 4.293416 5.748245 2.976237 2.344236 3.189496 14 C 3.327290 4.903554 2.844235 1.412633 1.945653 15 C 4.517508 3.612253 2.362016 2.455687 2.513218 16 C 5.018758 2.341837 3.627669 2.769681 2.490030 17 C 6.310061 1.338978 4.097780 4.152719 3.819001 18 C 7.047775 2.366638 3.636092 5.043432 4.813357 19 C 6.674328 3.585693 2.372272 4.828937 4.780877 20 C 5.534292 4.086344 1.357438 3.750074 3.862147 21 C 2.813472 5.817155 2.879927 2.388314 2.651937 22 C 1.773340 6.653945 4.196330 2.855407 2.923666 23 C 1.696651 8.377027 6.621638 4.428679 4.309210 24 C 2.556509 8.522587 6.089910 4.883190 4.800799 25 C 3.987418 9.743627 7.084764 6.337630 6.231093 26 C 4.683041 10.824613 8.436402 7.290010 7.154733 27 C 6.057218 11.995021 9.443990 8.624271 8.480246 28 C 6.758104 12.196759 9.296005 9.109391 8.978836 29 C 6.300837 11.253321 8.090248 8.371596 8.266960 30 C 4.993431 10.000213 6.894882 6.990901 6.902023 31 C 8.180980 13.503242 10.535680 10.531782 10.393818 32 H 8.268884 5.218879 5.138986 5.565752 6.043184 33 H 5.096076 5.613462 5.476236 2.713194 3.393351 34 H 4.725326 2.551467 4.516417 2.415547 2.004123 35 H 8.025280 2.601979 4.535750 6.081253 5.787310 36 H 3.756465 6.115438 2.225376 3.368348 3.613241 37 H 2.428733 9.134680 7.685714 5.201765 5.038722 38 H 4.394525 10.863594 8.819506 7.136128 6.992901 39 H 6.746515 12.854579 10.468834 9.411038 9.253762 40 H 7.131625 11.604819 8.218466 8.998290 8.905474 41 H 4.935319 9.322085 5.951256 6.550460 6.492807 42 H 4.929649 6.206900 2.344307 3.294189 4.053639 43 H 3.970203 6.610662 3.907032 2.488905 3.435971 6 7 8 9 10 6 N 0.000000 7 N 2.260867 0.000000 8 N 2.185285 1.352027 0.000000 9 N 7.973705 6.876703 6.046791 0.000000 10 N 15.543473 14.284022 13.544286 7.584790 0.000000 11 C 1.357479 1.316214 2.075130 7.933245 15.434140 12 C 1.313411 2.206804 1.347689 6.818305 14.362642 13 C 3.583044 2.417784 1.436196 4.713528 12.144042 14 C 4.251911 3.328212 2.456238 3.765327 11.339326 15 C 4.217784 3.140651 2.843180 4.624003 12.008985 16 C 4.062244 3.649962 3.406604 5.558369 12.865351 17 C 4.645785 4.201939 4.352759 6.613392 13.668174 18 C 5.364007 4.395326 4.845713 6.855077 13.638318 19 C 5.409603 3.919812 4.404689 6.123521 12.863887 20 C 4.885186 3.260106 3.443046 5.027229 12.067168 21 C 5.694245 4.528333 3.758334 2.375851 9.903993 22 C 6.710327 5.794855 4.868151 1.333463 8.877609 23 C 8.503863 7.971674 6.871691 2.300209 7.753993 24 C 8.872114 7.989411 7.038780 1.343502 6.846079 25 C 10.288840 9.283329 8.395374 2.432041 5.378096 26 C 11.314527 10.464334 9.492060 3.710048 4.820109 27 C 12.624243 11.673521 10.751829 4.846481 3.500218 28 C 13.002779 11.836303 11.039561 5.047252 2.586756 29 C 12.125494 10.809461 10.115801 4.199433 3.505311 30 C 10.757829 9.495334 8.768531 2.817952 4.824373 31 C 14.403328 13.180831 12.418063 6.443243 1.158542 32 H 2.144675 2.091497 3.113903 8.845069 16.295990 33 H 2.141745 3.229770 2.130751 6.657817 14.124065 34 H 3.890774 4.042834 3.535605 5.764782 13.102540 35 H 6.178713 5.297363 5.856218 7.759224 14.277268 36 H 6.179288 4.659575 4.157739 2.549546 9.691485 37 H 9.246803 8.883881 7.728150 3.333054 7.692734 38 H 11.183856 10.539144 9.473103 4.065890 5.619355 39 H 13.440190 12.588021 11.615477 5.808987 3.476570 40 H 12.601106 11.138007 10.555701 4.835099 3.484765 41 H 10.130825 8.728426 8.110107 2.446293 5.644223 42 H 4.199722 2.482191 2.043315 4.797703 11.989973 43 H 4.009521 3.239490 2.078931 4.677060 11.955668 11 12 13 14 15 11 C 0.000000 12 C 2.081300 0.000000 13 C 3.448302 2.518089 0.000000 14 C 4.225509 3.208965 1.542710 0.000000 15 C 3.920835 3.578826 2.538899 1.565506 0.000000 16 C 3.989482 3.668032 3.538019 2.562917 1.394443 17 C 4.360784 4.600057 4.670281 3.833028 2.396818 18 C 4.735297 5.380773 5.063170 4.359751 2.794778 19 C 4.608294 5.250662 4.374633 3.816888 2.375156 20 C 4.203960 4.439273 3.127312 2.571399 1.390760 21 C 5.570808 4.621487 2.517872 1.467530 2.422607 22 C 6.767628 5.541657 3.606521 2.561316 3.601765 23 C 8.819196 7.262210 5.682778 4.732455 5.825831 24 C 8.979590 7.660957 5.728723 4.783637 5.739472 25 C 10.329662 9.084323 7.043911 6.144280 7.004591 26 C 11.463318 10.075401 8.161742 7.282394 8.218038 27 C 12.715522 11.392249 9.393257 8.534734 9.405506 28 C 12.950296 11.812019 9.652373 8.812399 9.550337 29 C 11.962317 10.983463 8.730684 7.901535 8.532084 30 C 10.625550 9.613013 7.393294 6.532541 7.206852 31 C 14.316874 13.218375 11.022399 10.203636 10.900170 32 H 1.077496 3.120343 4.431139 5.168889 4.651865 33 H 3.138727 1.076932 2.851980 3.337419 4.003464 34 H 4.179535 3.429399 3.755289 2.783377 2.170560 35 H 5.514331 6.332392 6.135103 5.437432 3.871972 36 H 5.823015 5.216667 2.927781 2.184916 2.669457 37 H 9.666646 7.998981 6.595488 5.678103 6.783801 38 H 11.459534 9.924223 8.199654 7.331019 8.360838 39 H 13.598968 12.190294 10.272956 9.424551 10.340134 40 H 12.329486 11.507303 9.180189 8.389964 8.897177 41 H 9.891655 9.042668 6.751648 5.910915 6.461019 42 H 3.730753 3.334236 1.084562 2.171565 2.848268 43 H 4.125794 2.796548 1.089848 2.146117 3.469948 16 17 18 19 20 16 C 0.000000 17 C 1.383695 0.000000 18 C 2.424921 1.396570 0.000000 19 C 2.741952 2.356266 1.367019 0.000000 20 C 2.401187 2.747464 2.396989 1.357548 0.000000 21 C 3.547040 4.690353 4.988629 4.244956 2.982180 22 C 4.482123 5.663723 6.082051 5.452519 4.273448 23 C 6.414268 7.612834 8.209727 7.746154 6.641212 24 C 6.523179 7.620764 7.987704 7.361178 6.284689 25 C 7.821237 8.831025 9.075967 8.391981 7.387622 26 C 8.947715 9.992721 10.329381 9.711105 8.700368 27 C 10.166033 11.149052 11.393724 10.734317 9.776397 28 C 10.396757 11.279684 11.353797 10.606867 9.725128 29 C 9.449169 10.268897 10.229853 9.416266 8.573015 30 C 8.127907 9.004754 9.035343 8.237747 7.328796 31 C 11.753198 12.588434 12.600272 11.835855 11.004230 32 H 4.620693 4.694556 4.892378 4.856171 4.719788 33 H 4.017966 5.102403 6.040667 5.963141 5.065984 34 H 1.079743 2.121998 3.388211 3.819498 3.393372 35 H 3.389819 2.145468 1.084624 2.165479 3.390134 36 H 3.952413 4.880871 4.870358 3.899283 2.683488 37 H 7.264990 8.466174 9.141560 8.749864 7.664731 38 H 8.995759 10.107908 10.582488 10.047864 8.998437 39 H 11.050847 12.057470 12.361562 11.742180 10.774532 40 H 9.859135 10.581596 10.402029 9.529475 8.772952 41 H 7.452675 8.262524 8.181279 7.314446 6.440464 42 H 4.055346 5.010285 5.107460 4.175848 2.932779 43 H 4.381231 5.608751 6.102001 5.437475 4.159217 21 22 23 24 25 21 C 0.000000 22 C 1.385047 0.000000 23 C 3.800403 2.430047 0.000000 24 C 3.532387 2.223740 1.388855 0.000000 25 C 4.799974 3.596988 2.541914 1.468232 0.000000 26 C 6.019780 4.725290 3.015704 2.503134 1.396885 27 C 7.210511 5.976236 4.396183 3.769176 2.415507 28 C 7.399753 6.316659 5.205826 4.259345 2.791345 29 C 6.449173 5.526559 4.950416 3.747712 2.414689 30 C 5.087866 4.145177 3.776054 2.471916 1.397416 31 C 8.776214 7.728345 6.609217 5.687541 4.219558 32 H 6.471093 7.717093 9.827508 9.936462 11.261669 33 H 4.669085 5.348352 6.763514 7.337238 8.786513 34 H 3.871882 4.586580 6.225291 6.562902 7.928069 35 H 6.009647 7.059015 9.130991 8.874876 9.898892 36 H 1.080693 2.085898 4.460170 3.869410 4.914367 37 H 4.844165 3.489541 1.077532 2.220277 2.926978 38 H 6.203863 4.840931 2.710986 2.735560 2.156793 39 H 8.146905 6.866712 5.053112 4.644226 3.396823 40 H 6.924809 6.163917 5.892412 4.613917 3.396218 41 H 4.447061 3.744463 4.040246 2.654547 2.138391 42 H 2.704986 3.907783 6.124689 5.934590 7.123585 43 H 2.840169 3.584207 5.330585 5.514901 6.834482 26 27 28 29 30 26 C 0.000000 27 C 1.382029 0.000000 28 C 2.405173 1.397451 0.000000 29 C 2.779958 2.418216 1.397501 0.000000 30 C 2.408232 2.781927 2.406347 1.382038 0.000000 31 C 3.710357 2.446857 1.428215 2.449779 3.713026 32 H 12.429553 13.661385 13.841135 12.806387 11.487499 33 H 9.665829 11.014103 11.551791 10.831867 9.458804 34 H 8.941697 10.216798 10.587992 9.752331 8.409628 35 H 11.148680 12.165111 12.069527 10.928596 9.790786 36 H 6.240222 7.303847 7.288536 6.192567 4.899937 37 H 2.883098 4.213254 5.256390 5.284989 4.295941 38 H 1.081809 2.126706 3.379453 3.861670 3.394475 39 H 2.143352 1.080908 2.148712 3.396022 3.862808 40 H 3.860951 3.395804 2.148348 1.081020 2.142977 41 H 3.382028 3.862299 3.391004 2.144452 1.080489 42 H 8.320969 9.466765 9.579900 8.562452 7.280628 43 H 7.838315 9.090233 9.456144 8.645543 7.320562 31 32 33 34 35 31 C 0.000000 32 H 15.190758 0.000000 33 H 12.971215 4.149413 0.000000 34 H 11.972384 4.896198 3.527598 0.000000 35 H 13.271100 5.503615 7.010588 4.258001 0.000000 36 H 8.601683 6.622118 5.437017 4.511851 5.835802 37 H 6.587761 10.692333 7.395866 6.968241 10.046177 38 H 4.571631 12.461311 9.408965 8.860470 11.432902 39 H 2.662948 14.566139 11.746836 11.034618 13.134657 40 H 2.666914 13.118415 11.443668 10.262889 11.040947 41 H 4.591278 10.705720 8.997867 7.847107 8.923540 42 H 10.900179 4.569672 3.834901 4.501057 6.141459 43 H 10.830932 5.152132 2.790285 4.400401 7.180317 36 37 38 39 40 36 H 0.000000 37 H 5.535135 0.000000 38 H 6.595641 2.216394 0.000000 39 H 8.304599 4.660679 2.452314 0.000000 40 H 6.511333 6.306146 4.942629 4.285700 0.000000 41 H 4.083826 4.769865 4.281825 4.943198 2.480023 42 H 2.699816 7.099065 8.485541 10.396346 8.900306 43 H 3.402273 6.158367 7.784145 9.908200 9.177325 41 42 43 41 H 0.000000 42 H 6.540732 0.000000 43 H 6.801570 1.781780 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392423 0.0583594 0.0556532 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.3526184308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2824.3173142061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.80D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3313 2655. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3302 225. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.01011 SCF Done: E(RPW6B95D3) = -1756.80436758 A.U. after 19 cycles NFock= 19 Conv=0.92D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.32900 -24.89998 -24.89965 -19.35908 -14.57476 Alpha occ. eigenvalues -- -14.51356 -14.50948 -14.49158 -14.47651 -10.42020 Alpha occ. eigenvalues -- -10.40746 -10.39734 -10.38996 -10.38460 -10.38116 Alpha occ. eigenvalues -- -10.37769 -10.37330 -10.37118 -10.36494 -10.36198 Alpha occ. eigenvalues -- -10.35709 -10.35129 -10.34868 -10.34148 -10.34069 Alpha occ. eigenvalues -- -10.33681 -10.33222 -10.32451 -10.31783 -10.29308 Alpha occ. eigenvalues -- -8.11513 -6.05168 -6.04817 -6.04614 -1.26261 Alpha occ. eigenvalues -- -1.25689 -1.12029 -1.10322 -1.02793 -0.94730 Alpha occ. eigenvalues -- -0.94327 -0.91453 -0.89999 -0.87931 -0.86201 Alpha occ. eigenvalues -- -0.85789 -0.83262 -0.79903 -0.79746 -0.77398 Alpha occ. eigenvalues -- -0.76729 -0.74427 -0.69401 -0.68212 -0.65792 Alpha occ. eigenvalues -- -0.65514 -0.64113 -0.63451 -0.62410 -0.61561 Alpha occ. eigenvalues -- -0.59817 -0.58772 -0.57377 -0.56481 -0.55861 Alpha occ. eigenvalues -- -0.54780 -0.53912 -0.52516 -0.51956 -0.51318 Alpha occ. eigenvalues -- -0.49659 -0.49235 -0.48875 -0.48247 -0.47695 Alpha occ. eigenvalues -- -0.47052 -0.46336 -0.45957 -0.45612 -0.45361 Alpha occ. eigenvalues -- -0.44593 -0.44381 -0.43487 -0.43234 -0.42926 Alpha occ. eigenvalues -- -0.42591 -0.40658 -0.40422 -0.39579 -0.38973 Alpha occ. eigenvalues -- -0.38652 -0.38300 -0.37934 -0.36872 -0.35785 Alpha occ. eigenvalues -- -0.35415 -0.34086 -0.33382 -0.32837 -0.32296 Alpha occ. eigenvalues -- -0.31121 -0.30458 -0.29168 -0.28605 -0.27472 Alpha occ. eigenvalues -- -0.26807 -0.25005 -0.19367 Alpha virt. eigenvalues -- -0.15001 -0.06655 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0.56920 0.57372 0.58052 0.58545 Alpha virt. eigenvalues -- 0.59133 0.59711 0.60025 0.60315 0.60827 Alpha virt. eigenvalues -- 0.61454 0.61674 0.62625 0.62984 0.63265 Alpha virt. eigenvalues -- 0.64405 0.64775 0.65518 0.66303 0.66601 Alpha virt. eigenvalues -- 0.66897 0.67457 0.67599 0.68187 0.68976 Alpha virt. eigenvalues -- 0.70891 0.71069 0.71725 0.71880 0.73090 Alpha virt. eigenvalues -- 0.73184 0.73501 0.74280 0.75559 0.76453 Alpha virt. eigenvalues -- 0.76915 0.77257 0.77845 0.78260 0.79151 Alpha virt. eigenvalues -- 0.79290 0.79746 0.80283 0.80364 0.81069 Alpha virt. eigenvalues -- 0.82733 0.82793 0.83386 0.83922 0.84357 Alpha virt. eigenvalues -- 0.84623 0.85023 0.86426 0.86601 0.87146 Alpha virt. eigenvalues -- 0.87446 0.88210 0.88830 0.89148 0.89557 Alpha virt. eigenvalues -- 0.90288 0.90660 0.91211 0.91962 0.93087 Alpha virt. eigenvalues -- 0.93620 0.94400 0.94883 0.95679 0.96920 Alpha virt. eigenvalues -- 0.97909 0.99332 0.99680 1.00677 1.01710 Alpha virt. eigenvalues -- 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-0.000000 0.000000 -0.000966 0.000065 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000007 0.017346 4 O 0.000000 0.000000 0.004852 0.007953 -0.000000 0.002834 5 H 0.000000 0.000000 -0.000187 0.000455 -0.000000 -0.000042 6 N 0.000000 -0.042115 -0.030494 0.000065 0.000000 -0.000000 7 N 0.000000 -0.048693 0.003404 -0.000067 -0.000001 -0.000013 8 N 0.000000 0.005668 -0.042655 0.000035 -0.000000 0.000066 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000647 10 N 0.903926 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.403323 0.005310 -0.000039 0.000001 -0.000000 12 C 0.000000 0.005975 0.391006 0.001296 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001837 -0.000786 0.000001 -0.001808 14 C 0.000000 0.000001 -0.000420 -0.009829 0.000013 -0.024667 15 C -0.000000 0.000003 0.000144 -0.045744 0.000517 -0.009592 16 C -0.000000 0.000010 0.000089 0.357029 0.005706 -0.000248 17 C 0.000000 0.000009 0.000000 -0.015185 -0.043765 0.000010 18 C -0.000000 0.000007 0.000000 0.006539 0.363249 -0.000014 19 C 0.000000 0.000002 -0.000000 0.000029 -0.032033 0.000208 20 C 0.000000 0.000001 -0.000010 0.003661 0.002997 0.000899 21 C 0.000000 -0.000000 0.000044 0.000634 0.000003 0.347226 22 C 0.000000 -0.000000 0.000000 -0.000016 -0.000000 -0.025295 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000045 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000473 25 C 0.001304 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005246 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039673 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242918 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039852 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004815 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.670053 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.532170 -0.000126 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000126 0.495466 0.000139 0.000000 -0.000001 34 H -0.000000 0.000000 0.000139 0.556097 -0.000143 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000143 0.575368 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.494386 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000215 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006205 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006379 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000191 -0.000000 -0.000000 0.000000 -0.000000 0.000091 42 H 0.000000 -0.000020 -0.000090 -0.000002 -0.000000 0.000735 43 H -0.000000 0.000006 0.001114 -0.000009 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.026433 0.000018 -0.000000 -0.000000 0.000103 -0.000019 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 0.011686 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003013 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000216 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000203 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004207 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029767 9 N 0.004145 0.000021 0.000001 -0.000003 0.016665 0.000001 10 N 0.000000 -0.000001 0.000552 0.000528 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000012 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004176 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372584 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028939 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006709 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000127 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.002008 21 C -0.000084 0.000000 0.000000 -0.000000 -0.000046 -0.000626 22 C 0.002267 -0.000003 -0.000000 0.000000 -0.000303 0.000127 23 C 0.359914 0.004654 0.000006 0.000001 0.000610 0.000000 24 C -0.005803 -0.011641 -0.000183 -0.000180 -0.012759 0.000000 25 C -0.005849 -0.036211 0.002927 0.003135 -0.040749 0.000000 26 C 0.002581 0.372043 -0.027409 0.000518 0.004761 0.000000 27 C 0.000100 -0.029747 0.378487 0.004208 0.000451 -0.000000 28 C 0.000001 0.003575 -0.040077 -0.041005 0.003733 0.000000 29 C 0.000002 0.000531 0.004125 0.379145 -0.033029 -0.000000 30 C -0.000198 0.004641 0.000582 -0.027937 0.376296 -0.000000 31 C 0.000000 -0.000215 -0.006205 -0.006379 -0.000191 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000090 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000091 0.000735 37 H 0.457390 0.002428 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002428 0.551946 -0.004707 0.000015 -0.000135 0.000000 39 H -0.000002 -0.004707 0.537660 -0.000136 0.000015 0.000000 40 H 0.000000 0.000015 -0.000136 0.539860 -0.004632 0.000000 41 H -0.000010 -0.000135 0.000015 -0.004632 0.539168 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.508561 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016899 43 1 S 0.000866 2 F -0.000000 3 F 0.000158 4 O -0.001660 5 H -0.000290 6 N 0.000081 7 N 0.002730 8 N -0.035275 9 N -0.000016 10 N 0.000000 11 C -0.000246 12 C -0.000644 13 C 0.383780 14 C -0.038467 15 C 0.006126 16 C 0.000044 17 C -0.000001 18 C 0.000000 19 C -0.000002 20 C -0.000014 21 C -0.002115 22 C 0.000929 23 C -0.000000 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001114 34 H -0.000009 35 H -0.000000 36 H 0.000044 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016899 43 H 0.517825 Mulliken charges: 1 1 S 0.407668 2 F -0.304453 3 F -0.311994 4 O -0.562950 5 H 0.348234 6 N -0.511658 7 N -0.284365 8 N -0.297244 9 N -0.493748 10 N -0.514232 11 C 0.204945 12 C 0.300057 13 C -0.035183 14 C 0.146410 15 C -0.008310 16 C -0.198164 17 C 0.331523 18 C -0.198227 19 C -0.187571 20 C 0.302231 21 C -0.046657 22 C 0.053197 23 C -0.321664 24 C 0.281511 25 C 0.061543 26 C -0.127920 27 C -0.091059 28 C 0.050953 29 C -0.084929 30 C -0.113619 31 C 0.264250 32 H 0.143926 33 H 0.170553 34 H 0.138965 35 H 0.128032 36 H 0.192235 37 H 0.209552 38 H 0.142788 39 H 0.154367 40 H 0.152862 41 H 0.149962 42 H 0.176243 43 H 0.181939 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.407668 2 F -0.304453 3 F -0.311994 4 O -0.214717 6 N -0.511658 7 N -0.284365 8 N -0.297244 9 N -0.493748 10 N -0.514232 11 C 0.348871 12 C 0.470611 13 C 0.322999 14 C 0.146410 15 C -0.008310 16 C -0.059199 17 C 0.331523 18 C -0.070195 19 C -0.187571 20 C 0.302231 21 C 0.145577 22 C 0.053197 23 C -0.112112 24 C 0.281511 25 C 0.061543 26 C 0.014868 27 C 0.063308 28 C 0.050953 29 C 0.067933 30 C 0.036343 31 C 0.264250 Electronic spatial extent (au): = 101774.7341 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7235 Y= -9.6633 Z= 6.4594 Tot= 11.6459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.6451 YY= -319.1314 ZZ= -180.7033 XY= -7.9683 XZ= 41.0656 YZ= -38.1355 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.5148 YY= -92.9715 ZZ= 45.4567 XY= -7.9683 XZ= 41.0656 YZ= -38.1355 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1123.2505 YYY= -5677.1062 ZZZ= -5135.5249 XYY= -540.1464 XXY= -1380.9881 XXZ= -1136.7620 XZZ= 91.3333 YZZ= -2323.9297 YYZ= -2069.6380 XYZ= 214.0774 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7406.3236 YYYY= -81030.3341 ZZZZ= -109818.0388 XXXY= -8267.3029 XXXZ= -5321.2994 YYYX= -10439.7561 YYYZ= -38301.3680 ZZZX= -546.8732 ZZZY= -51844.3079 XXYY= -12307.8312 XXZZ= -12345.7735 YYZZ= -35976.7880 XXYZ= -8925.4964 YYXZ= -826.3994 ZZXY= 239.0077 N-N= 2.824317314206D+03 E-N=-9.757117588085D+03 KE= 1.743636945716D+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 -0.001689275 0.001724850 0.005339759 2 9 -0.002108905 -0.003395128 -0.003587065 3 9 0.003531348 0.003346170 0.003176502 4 8 -0.002629488 0.002231860 0.000086168 5 1 0.002774597 -0.001023545 -0.000346298 6 7 0.000082817 0.001583184 -0.002448400 7 7 0.000319641 -0.001980076 -0.000560264 8 7 -0.001026352 -0.001873444 -0.002031507 9 7 -0.000784310 0.000018259 0.003257693 10 7 -0.000329095 0.000481230 0.001093382 11 6 0.000380093 0.001855717 -0.003221866 12 6 -0.000445130 -0.000008006 0.006102942 13 6 0.001549496 0.000573648 0.004060372 14 6 -0.002396275 -0.005113435 -0.001826387 15 6 0.003217557 0.000909418 0.003210542 16 6 0.000732791 -0.001591085 -0.001757794 17 6 0.000975010 0.004342724 0.003908662 18 6 -0.001334393 -0.007556448 0.000324409 19 6 0.003594511 0.016268110 0.002611450 20 6 -0.008099729 -0.010761475 -0.007629792 21 6 -0.000094512 -0.000000021 0.002337565 22 6 0.000702240 -0.003533389 -0.002376400 23 6 0.002388100 -0.004308143 -0.007159416 24 6 0.000104752 0.007125918 -0.000993191 25 6 -0.000356123 0.000361823 0.000814903 26 6 0.000405027 -0.002188216 -0.000497670 27 6 -0.000345935 -0.000812229 0.001725866 28 6 0.000406279 -0.000797944 -0.001253766 29 6 -0.000245370 0.002453833 0.000062752 30 6 0.000040618 0.000509200 -0.000289791 31 6 0.000504838 -0.000602126 -0.001717992 32 1 0.000097057 0.000004726 0.000029522 33 1 0.000081517 0.000746986 0.000238412 34 1 -0.000419646 0.000282770 0.001062620 35 1 0.000272723 -0.000010263 -0.000716450 36 1 0.000384568 0.000067613 -0.000007344 37 1 0.000338134 -0.000027702 -0.000466876 38 1 -0.000318722 0.000842257 0.000488817 39 1 0.000221913 -0.000098226 -0.000883597 40 1 0.000200062 -0.000452517 -0.000566060 41 1 -0.000323183 0.000239364 0.000910570 42 1 0.000091720 -0.000713629 0.000261880 43 1 -0.000450971 0.000877389 -0.000766864 ------------------------------------------------------------------- Cartesian Forces: Max 0.016268110 RMS 0.002901393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009675139 RMS 0.001513626 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01186 0.01195 0.01213 Eigenvalues --- 0.01411 0.01525 0.01589 0.01623 0.01716 Eigenvalues --- 0.01716 0.01789 0.01839 0.01875 0.01990 Eigenvalues --- 0.02093 0.02122 0.02125 0.02184 0.02191 Eigenvalues --- 0.02192 0.02214 0.02226 0.02226 0.02248 Eigenvalues --- 0.02256 0.02259 0.02264 0.02269 0.02287 Eigenvalues --- 0.02314 0.02357 0.02388 0.02486 0.02519 Eigenvalues --- 0.02549 0.02583 0.04489 0.05538 0.05672 Eigenvalues --- 0.06796 0.07776 0.09240 0.12668 0.15935 Eigenvalues --- 0.15960 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16864 0.17851 0.22000 0.22001 0.22043 Eigenvalues --- 0.22969 0.23129 0.23306 0.23471 0.23662 Eigenvalues --- 0.23917 0.24000 0.24689 0.24851 0.24933 Eigenvalues --- 0.24966 0.24971 0.24977 0.24994 0.24999 Eigenvalues --- 0.25000 0.25000 0.26374 0.27991 0.28280 Eigenvalues --- 0.34830 0.35359 0.35441 0.35449 0.35777 Eigenvalues --- 0.35871 0.35885 0.35911 0.35935 0.35953 Eigenvalues --- 0.36025 0.36037 0.36294 0.36299 0.36368 Eigenvalues --- 0.40112 0.41247 0.42172 0.42897 0.42996 Eigenvalues --- 0.43589 0.44579 0.45354 0.46048 0.46089 Eigenvalues --- 0.46683 0.46996 0.47287 0.47578 0.48191 Eigenvalues --- 0.48732 0.50487 0.51873 0.52534 0.53469 Eigenvalues --- 0.53795 0.54226 0.54395 0.56675 0.57435 Eigenvalues --- 0.59215 0.62866 1.28752 RFO step: Lambda=-1.86923575D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03127652 RMS(Int)= 0.00026214 Iteration 2 RMS(Cart)= 0.00049422 RMS(Int)= 0.00002674 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35113 -0.00196 0.00000 -0.00692 -0.00692 3.34420 R2 3.20621 -0.00626 0.00000 -0.01730 -0.01731 3.18889 R3 2.53030 0.00526 0.00000 0.00912 0.00912 2.53943 R4 2.56519 0.00578 0.00000 0.01077 0.01077 2.57596 R5 1.82919 -0.00255 0.00000 -0.00473 -0.00473 1.82446 R6 2.66949 -0.00120 0.00000 -0.00273 -0.00273 2.66675 R7 2.56526 0.00014 0.00000 0.00069 0.00069 2.56595 R8 2.48199 0.00444 0.00000 0.00712 0.00711 2.48910 R9 2.55496 0.00121 0.00000 0.00182 0.00182 2.55678 R10 2.48728 0.00035 0.00000 0.00063 0.00063 2.48792 R11 2.54676 -0.00307 0.00000 -0.00581 -0.00582 2.54095 R12 2.71402 0.00169 0.00000 0.00420 0.00420 2.71821 R13 2.51988 0.00161 0.00000 0.00281 0.00282 2.52270 R14 2.53885 -0.00380 0.00000 -0.00662 -0.00662 2.53223 R15 2.18933 0.00124 0.00000 0.00096 0.00096 2.19029 R16 2.03617 -0.00002 0.00000 -0.00005 -0.00005 2.03612 R17 2.03511 -0.00055 0.00000 -0.00150 -0.00150 2.03360 R18 2.91530 0.00040 0.00000 0.00140 0.00140 2.91670 R19 2.04953 -0.00061 0.00000 -0.00170 -0.00170 2.04782 R20 2.05951 -0.00122 0.00000 -0.00349 -0.00349 2.05603 R21 2.95838 0.00030 0.00000 0.00113 0.00113 2.95951 R22 2.77323 -0.00010 0.00000 -0.00027 -0.00027 2.77296 R23 2.63511 -0.00087 0.00000 -0.00221 -0.00225 2.63286 R24 2.62816 0.00088 0.00000 0.00195 0.00194 2.63010 R25 2.61480 -0.00039 0.00000 -0.00121 -0.00124 2.61356 R26 2.04042 -0.00032 0.00000 -0.00089 -0.00089 2.03952 R27 2.63914 0.00046 0.00000 0.00092 0.00093 2.64007 R28 2.58329 0.00627 0.00000 0.01245 0.01249 2.59578 R29 2.04964 0.00024 0.00000 0.00067 0.00067 2.05031 R30 2.56539 0.00246 0.00000 0.00496 0.00499 2.57038 R31 2.61736 -0.00277 0.00000 -0.00572 -0.00572 2.61164 R32 2.04221 0.00007 0.00000 0.00020 0.00020 2.04241 R33 2.62455 0.00484 0.00000 0.01014 0.01014 2.63469 R34 2.03624 -0.00030 0.00000 -0.00082 -0.00082 2.03542 R35 2.77456 -0.00009 0.00000 -0.00024 -0.00024 2.77432 R36 2.63973 0.00051 0.00000 0.00110 0.00110 2.64083 R37 2.64073 0.00093 0.00000 0.00198 0.00198 2.64271 R38 2.61166 -0.00047 0.00000 -0.00095 -0.00095 2.61071 R39 2.04432 -0.00093 0.00000 -0.00258 -0.00258 2.04174 R40 2.64080 0.00060 0.00000 0.00132 0.00132 2.64212 R41 2.04262 -0.00065 0.00000 -0.00179 -0.00179 2.04083 R42 2.64089 0.00060 0.00000 0.00130 0.00130 2.64219 R43 2.69893 -0.00065 0.00000 -0.00157 -0.00157 2.69737 R44 2.61167 -0.00096 0.00000 -0.00197 -0.00197 2.60970 R45 2.04283 -0.00055 0.00000 -0.00152 -0.00152 2.04131 R46 2.04183 -0.00060 0.00000 -0.00167 -0.00167 2.04016 A1 1.55115 -0.00040 0.00000 -0.00220 -0.00223 1.54892 A2 1.88803 0.00274 0.00000 0.01694 0.01694 1.90497 A3 1.78673 0.00097 0.00000 0.00589 0.00589 1.79262 A4 1.78190 0.00214 0.00000 0.00768 0.00769 1.78958 A5 1.91384 -0.00017 0.00000 -0.00139 -0.00140 1.91244 A6 2.09835 0.00189 0.00000 0.00860 0.00858 2.10693 A7 2.26004 -0.00170 0.00000 -0.00577 -0.00579 2.25426 A8 1.96070 -0.00171 0.00000 -0.00639 -0.00638 1.95432 A9 2.01521 -0.00240 0.00000 -0.00969 -0.00969 2.00553 A10 2.14782 0.00122 0.00000 0.00495 0.00495 2.15278 A11 2.12013 0.00118 0.00000 0.00473 0.00473 2.12485 A12 1.92689 -0.00054 0.00000 -0.00246 -0.00247 1.92443 A13 2.21646 0.00084 0.00000 0.00475 0.00475 2.22121 A14 2.13983 -0.00030 0.00000 -0.00229 -0.00229 2.13754 A15 1.93791 -0.00122 0.00000 -0.00532 -0.00533 1.93258 A16 1.87603 0.00060 0.00000 0.00595 0.00595 1.88199 A17 1.92015 0.00012 0.00000 -0.00304 -0.00306 1.91709 A18 1.92462 0.00053 0.00000 0.00523 0.00523 1.92985 A19 1.88464 0.00032 0.00000 -0.00077 -0.00079 1.88385 A20 1.92083 -0.00036 0.00000 -0.00209 -0.00208 1.91875 A21 1.83067 -0.00032 0.00000 -0.00126 -0.00125 1.82942 A22 1.93708 0.00019 0.00000 0.00786 0.00784 1.94492 A23 1.95521 0.00113 0.00000 0.00922 0.00920 1.96441 A24 1.91177 0.00082 0.00000 0.00195 0.00190 1.91367 A25 1.98109 -0.00154 0.00000 -0.01463 -0.01463 1.96646 A26 1.84961 -0.00025 0.00000 -0.00272 -0.00278 1.84683 A27 2.09182 -0.00100 0.00000 -0.00324 -0.00324 2.08858 A28 2.10766 0.00202 0.00000 0.00869 0.00869 2.11635 A29 2.07889 -0.00101 0.00000 -0.00477 -0.00479 2.07409 A30 2.08133 -0.00098 0.00000 -0.00635 -0.00644 2.07489 A31 2.13137 -0.00006 0.00000 0.00034 0.00031 2.13168 A32 2.06693 0.00107 0.00000 0.00748 0.00745 2.07438 A33 2.07087 -0.00159 0.00000 -0.00510 -0.00519 2.06568 A34 2.09061 0.00029 0.00000 0.00232 0.00224 2.09285 A35 2.11931 0.00134 0.00000 0.00434 0.00426 2.12357 A36 2.04185 0.00362 0.00000 0.01679 0.01677 2.05862 A37 2.07977 -0.00195 0.00000 -0.00852 -0.00865 2.07112 A38 2.15849 -0.00161 0.00000 -0.00639 -0.00653 2.15196 A39 2.15075 -0.00968 0.00000 -0.03700 -0.03684 2.11390 A40 2.06841 -0.00264 0.00000 -0.01054 -0.01059 2.05782 A41 2.12580 -0.00407 0.00000 -0.01625 -0.01630 2.10950 A42 2.08713 0.00673 0.00000 0.02740 0.02744 2.11457 A43 2.22952 0.00037 0.00000 0.00173 0.00171 2.23123 A44 2.04639 -0.00031 0.00000 -0.00152 -0.00155 2.04484 A45 2.00697 -0.00005 0.00000 0.00011 0.00008 2.00705 A46 1.96540 0.00165 0.00000 0.00649 0.00648 1.97188 A47 2.19037 0.00012 0.00000 0.00033 0.00032 2.19069 A48 2.12636 -0.00178 0.00000 -0.00723 -0.00724 2.11911 A49 1.94626 0.00109 0.00000 0.00456 0.00454 1.95079 A50 2.10417 -0.00101 0.00000 -0.00517 -0.00517 2.09900 A51 2.23272 -0.00008 0.00000 0.00057 0.00058 2.23329 A52 2.00119 -0.00062 0.00000 -0.00238 -0.00239 1.99880 A53 2.08900 0.00124 0.00000 0.00491 0.00491 2.09392 A54 2.19292 -0.00062 0.00000 -0.00248 -0.00248 2.19044 A55 2.12500 -0.00138 0.00000 -0.00557 -0.00557 2.11943 A56 2.08043 0.00039 0.00000 0.00144 0.00145 2.08187 A57 2.07776 0.00100 0.00000 0.00413 0.00412 2.08188 A58 2.10726 -0.00066 0.00000 -0.00268 -0.00268 2.10458 A59 2.10167 0.00076 0.00000 0.00402 0.00402 2.10569 A60 2.07423 -0.00010 0.00000 -0.00134 -0.00134 2.07289 A61 2.09161 -0.00067 0.00000 -0.00271 -0.00271 2.08890 A62 2.10282 -0.00033 0.00000 -0.00274 -0.00274 2.10008 A63 2.08875 0.00100 0.00000 0.00545 0.00545 2.09420 A64 2.09113 0.00155 0.00000 0.00638 0.00638 2.09751 A65 2.09399 -0.00056 0.00000 -0.00236 -0.00236 2.09163 A66 2.09807 -0.00098 0.00000 -0.00402 -0.00402 2.09404 A67 2.09322 -0.00107 0.00000 -0.00464 -0.00464 2.08858 A68 2.08793 0.00106 0.00000 0.00557 0.00557 2.09351 A69 2.10203 0.00001 0.00000 -0.00093 -0.00093 2.10110 A70 2.10538 -0.00014 0.00000 -0.00047 -0.00047 2.10491 A71 2.07258 0.00088 0.00000 0.00522 0.00522 2.07780 A72 2.10522 -0.00074 0.00000 -0.00475 -0.00475 2.10047 A73 3.13983 0.00011 0.00000 0.00576 0.00576 3.14559 A74 3.14128 0.00000 0.00000 0.00020 0.00020 3.14148 D1 -0.00169 -0.00011 0.00000 -0.00763 -0.00762 -0.00931 D2 3.09103 -0.00036 0.00000 -0.01728 -0.01733 3.07371 D3 -0.00538 0.00018 0.00000 0.01054 0.01052 0.00514 D4 3.12667 0.00013 0.00000 0.00590 0.00588 3.13256 D5 -2.87864 -0.00060 0.00000 0.00353 0.00353 -2.87510 D6 -0.81561 0.00028 0.00000 0.00910 0.00907 -0.80654 D7 1.24805 0.00083 0.00000 0.01692 0.01695 1.26500 D8 0.00458 -0.00012 0.00000 -0.00329 -0.00327 0.00131 D9 3.13899 -0.00010 0.00000 -0.00389 -0.00389 3.13510 D10 -0.01487 0.00008 0.00000 0.00296 0.00297 -0.01190 D11 3.12811 0.00018 0.00000 0.00561 0.00561 3.13372 D12 -0.01620 -0.00006 0.00000 -0.00018 -0.00017 -0.01638 D13 -3.01382 -0.00002 0.00000 -0.00895 -0.00900 -3.02282 D14 0.00723 0.00009 0.00000 0.00215 0.00214 0.00937 D15 -3.12730 0.00007 0.00000 0.00274 0.00274 -3.12456 D16 0.02063 -0.00005 0.00000 -0.00200 -0.00200 0.01864 D17 -3.12227 -0.00015 0.00000 -0.00450 -0.00448 -3.12675 D18 3.00089 0.00032 0.00000 0.00944 0.00940 3.01029 D19 -0.14202 0.00022 0.00000 0.00694 0.00692 -0.13510 D20 1.72211 0.00045 0.00000 0.02088 0.02088 1.74299 D21 -0.38432 0.00015 0.00000 0.01387 0.01388 -0.37044 D22 -2.47577 0.00015 0.00000 0.01457 0.01458 -2.46119 D23 -1.24349 0.00025 0.00000 0.00936 0.00935 -1.23414 D24 2.93327 -0.00005 0.00000 0.00235 0.00234 2.93561 D25 0.84182 -0.00005 0.00000 0.00304 0.00305 0.84486 D26 0.00855 0.00002 0.00000 0.00242 0.00239 0.01095 D27 -3.08621 0.00020 0.00000 0.01145 0.01143 -3.07478 D28 -0.01304 0.00015 0.00000 0.00599 0.00597 -0.00707 D29 3.14026 0.00008 0.00000 0.00127 0.00124 3.14150 D30 1.21162 -0.00021 0.00000 -0.01121 -0.01123 1.20040 D31 -0.86847 -0.00067 0.00000 -0.02072 -0.02071 -0.88919 D32 -2.93173 0.00006 0.00000 -0.00932 -0.00930 -2.94104 D33 -2.99408 0.00011 0.00000 -0.00382 -0.00384 -2.99792 D34 1.20900 -0.00036 0.00000 -0.01333 -0.01332 1.19568 D35 -0.85426 0.00038 0.00000 -0.00192 -0.00191 -0.85617 D36 -0.89479 0.00018 0.00000 -0.00375 -0.00377 -0.89856 D37 -2.97489 -0.00028 0.00000 -0.01326 -0.01325 -2.98814 D38 1.24504 0.00045 0.00000 -0.00185 -0.00185 1.24319 D39 -0.08278 0.00055 0.00000 0.03783 0.03783 -0.04496 D40 -3.11812 0.00046 0.00000 0.03067 0.03065 -3.08747 D41 1.93044 0.00076 0.00000 0.04196 0.04199 1.97243 D42 -1.10490 0.00067 0.00000 0.03481 0.03481 -1.07009 D43 -2.20935 -0.00078 0.00000 0.02381 0.02382 -2.18554 D44 1.03849 -0.00087 0.00000 0.01665 0.01664 1.05513 D45 0.09497 -0.00024 0.00000 0.00780 0.00777 0.10274 D46 -3.01847 -0.00051 0.00000 -0.00688 -0.00690 -3.02536 D47 -1.97447 0.00043 0.00000 0.01304 0.01308 -1.96139 D48 1.19528 0.00016 0.00000 -0.00164 -0.00159 1.19368 D49 2.20988 0.00049 0.00000 0.02101 0.02098 2.23087 D50 -0.90355 0.00022 0.00000 0.00633 0.00631 -0.89724 D51 -3.06816 -0.00025 0.00000 -0.01184 -0.01182 -3.07998 D52 -0.01846 0.00023 0.00000 0.00753 0.00753 -0.01093 D53 -0.03107 0.00002 0.00000 -0.00398 -0.00400 -0.03507 D54 3.01863 0.00051 0.00000 0.01538 0.01535 3.03398 D55 0.05242 -0.00008 0.00000 -0.00257 -0.00259 0.04983 D56 3.12990 0.00021 0.00000 0.00727 0.00727 3.13716 D57 -2.98369 -0.00017 0.00000 -0.00976 -0.00980 -2.99349 D58 0.09378 0.00012 0.00000 0.00009 0.00006 0.09384 D59 -3.14016 -0.00041 0.00000 -0.01732 -0.01724 3.12579 D60 -0.07305 0.00026 0.00000 0.00709 0.00711 -0.06594 D61 0.08993 -0.00082 0.00000 -0.03562 -0.03561 0.05432 D62 -3.12615 -0.00015 0.00000 -0.01121 -0.01125 -3.13740 D63 -3.10566 0.00062 0.00000 0.02162 0.02168 -3.08398 D64 0.11697 -0.00007 0.00000 -0.00285 -0.00281 0.11416 D65 0.11125 0.00002 0.00000 -0.00275 -0.00273 0.10851 D66 -2.94930 -0.00067 0.00000 -0.02722 -0.02723 -2.97653 D67 -0.04711 -0.00008 0.00000 -0.00228 -0.00228 -0.04939 D68 3.00944 0.00064 0.00000 0.02337 0.02340 3.03284 D69 3.02069 0.00044 0.00000 0.01418 0.01413 3.03482 D70 -0.05461 0.00007 0.00000 0.00371 0.00370 -0.05091 D71 0.09162 0.00010 0.00000 0.00374 0.00372 0.09534 D72 -3.10308 -0.00007 0.00000 -0.00637 -0.00637 -3.10944 D73 -3.07759 0.00036 0.00000 0.01811 0.01810 -3.05948 D74 0.01090 0.00019 0.00000 0.00800 0.00801 0.01891 D75 0.01166 -0.00021 0.00000 -0.01181 -0.01182 -0.00016 D76 3.14074 -0.00012 0.00000 -0.00671 -0.00673 3.13401 D77 -3.11951 -0.00014 0.00000 -0.00671 -0.00671 -3.12622 D78 0.00956 -0.00005 0.00000 -0.00160 -0.00162 0.00795 D79 -3.05110 -0.00001 0.00000 -0.00100 -0.00100 -3.05210 D80 0.08952 -0.00000 0.00000 -0.00063 -0.00063 0.08890 D81 0.10359 -0.00009 0.00000 -0.00629 -0.00629 0.09729 D82 -3.03898 -0.00008 0.00000 -0.00592 -0.00592 -3.04490 D83 -3.13835 -0.00002 0.00000 -0.00071 -0.00071 -3.13906 D84 0.01218 -0.00005 0.00000 -0.00222 -0.00223 0.00995 D85 0.00421 -0.00002 0.00000 -0.00108 -0.00108 0.00313 D86 -3.12845 -0.00006 0.00000 -0.00259 -0.00259 -3.13104 D87 3.13844 0.00003 0.00000 0.00117 0.00117 3.13962 D88 -0.00255 0.00003 0.00000 0.00129 0.00129 -0.00125 D89 -0.00409 0.00003 0.00000 0.00153 0.00153 -0.00256 D90 3.13810 0.00004 0.00000 0.00165 0.00165 3.13975 D91 -0.00136 -0.00000 0.00000 -0.00008 -0.00008 -0.00144 D92 -3.13987 -0.00001 0.00000 -0.00052 -0.00051 -3.14038 D93 3.13144 0.00004 0.00000 0.00143 0.00143 3.13287 D94 -0.00707 0.00003 0.00000 0.00100 0.00100 -0.00607 D95 -0.00166 0.00002 0.00000 0.00082 0.00082 -0.00084 D96 3.14158 0.00000 0.00000 0.00012 0.00012 -3.14149 D97 3.13687 0.00003 0.00000 0.00123 0.00123 3.13811 D98 -0.00307 0.00001 0.00000 0.00053 0.00053 -0.00254 D99 0.00178 -0.00001 0.00000 -0.00037 -0.00037 0.00141 D100 -3.14048 -0.00001 0.00000 -0.00065 -0.00065 -3.14113 D101 -3.14147 0.00001 0.00000 0.00033 0.00033 -3.14114 D102 -0.00055 0.00000 0.00000 0.00005 0.00005 -0.00049 D103 0.00113 -0.00002 0.00000 -0.00081 -0.00081 0.00031 D104 -3.14108 -0.00002 0.00000 -0.00093 -0.00093 3.14118 D105 -3.13979 -0.00001 0.00000 -0.00053 -0.00053 -3.14033 D106 0.00119 -0.00002 0.00000 -0.00065 -0.00065 0.00053 Item Value Threshold Converged? Maximum Force 0.009675 0.000002 NO RMS Force 0.001514 0.000001 NO Maximum Displacement 0.163591 0.000006 NO RMS Displacement 0.031440 0.000004 NO Predicted change in Energy=-9.546856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234588 5.328170 7.764815 2 9 0 -0.208059 7.370534 1.455881 3 9 0 3.078782 10.106241 4.804284 4 8 0 2.778532 5.893339 5.079175 5 1 0 1.831784 5.707761 5.042496 6 7 0 4.829016 6.235178 1.509287 7 7 0 4.805834 8.233846 2.552185 8 7 0 4.711958 7.227253 3.451372 9 7 0 1.904329 7.705180 8.764453 10 7 0 -0.156896 9.190502 15.908446 11 6 0 4.880247 7.588210 1.407233 12 6 0 4.713825 6.046662 2.807803 13 6 0 4.462787 7.504001 4.840748 14 6 0 2.973315 7.287201 5.182390 15 6 0 2.079643 8.067258 4.159873 16 6 0 1.275672 7.361092 3.267624 17 6 0 0.549477 8.063360 2.323030 18 6 0 0.542483 9.460078 2.292807 19 6 0 1.383478 10.126828 3.150139 20 6 0 2.156971 9.451931 4.042515 21 6 0 2.614952 7.809026 6.506208 22 6 0 2.240387 7.092464 7.627022 23 6 0 1.786175 5.493068 9.383257 24 6 0 1.654111 6.831833 9.749469 25 6 0 1.267856 7.317708 11.079906 26 6 0 1.102898 6.441699 12.156156 27 6 0 0.736097 6.917752 13.400121 28 6 0 0.529895 8.288362 13.583779 29 6 0 0.694992 9.173519 12.514122 30 6 0 1.061194 8.687044 11.274615 31 6 0 0.150975 8.783858 14.867652 32 1 0 4.981448 8.107967 0.468854 33 1 0 4.633890 5.106457 3.325196 34 1 0 1.251625 6.282295 3.246640 35 1 0 -0.160054 9.962958 1.636506 36 1 0 2.629623 8.882134 6.634059 37 1 0 1.625368 4.620291 9.993623 38 1 0 1.266357 5.380832 12.032857 39 1 0 0.610865 6.237169 14.229238 40 1 0 0.535132 10.231795 12.660281 41 1 0 1.191345 9.360589 10.440978 42 1 0 4.751672 8.530873 5.031535 43 1 0 5.050435 6.831689 5.462371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.066853 0.000000 3 F 5.683957 5.431319 0.000000 4 O 2.797847 4.922407 4.232524 0.000000 5 H 2.778013 4.448549 4.578032 0.965461 0.000000 6 N 6.832667 5.163720 5.376379 4.131034 4.663167 7 N 6.498135 5.204451 3.400076 3.996700 4.629010 8 N 5.324440 5.311222 3.575780 2.857833 3.624353 9 N 2.599716 7.615077 4.777799 4.198603 4.224678 10 N 9.324995 14.566796 11.602181 11.694491 11.582452 11 C 7.247492 5.093192 4.596272 4.557736 5.103367 12 C 5.588811 5.273071 4.810352 2.987976 3.662631 13 C 4.271917 5.769917 2.947618 2.342604 3.192077 14 C 3.324520 4.900506 2.846239 1.411186 1.953790 15 C 4.530145 3.609789 2.360296 2.461602 2.531340 16 C 5.027625 2.341786 3.626068 2.773915 2.488562 17 C 6.319326 1.343806 4.089911 4.156202 3.819510 18 C 7.062489 2.372753 3.627376 5.048306 4.827316 19 C 6.711686 3.605642 2.368686 4.856931 4.828058 20 C 5.555803 4.076305 1.363139 3.758269 3.889026 21 C 2.807742 5.802367 2.896356 2.394376 2.677895 22 C 1.769676 6.644937 4.213503 2.866884 2.960428 23 C 1.687490 8.387201 6.627156 4.435099 4.346306 24 C 2.556718 8.517128 6.099696 4.894562 4.842592 25 C 3.985306 9.736682 7.102028 6.349782 6.273776 26 C 4.669534 10.820223 8.448847 7.293292 7.188470 27 C 6.043917 11.990051 9.462719 8.628969 8.515545 28 C 6.747522 12.184945 9.320999 9.117060 9.017090 29 C 6.301824 11.240594 8.123671 8.389228 8.314383 30 C 4.997757 9.987579 6.924591 7.009815 6.950484 31 C 8.169058 13.490811 10.563717 10.539138 10.431739 32 H 8.276687 5.333761 5.138987 5.568885 6.049758 33 H 5.051338 5.662583 5.440947 2.671700 3.341030 34 H 4.721279 2.553773 4.515233 2.416799 1.972758 35 H 8.048089 2.599152 4.532704 6.086794 5.803007 36 H 3.750376 6.095154 2.246833 3.372348 3.639542 37 H 2.416574 9.155235 7.690078 5.205980 5.073347 38 H 4.376806 10.863021 8.824207 7.134635 7.020807 39 H 6.726925 12.849662 10.482847 9.409604 9.282626 40 H 7.134373 11.587827 8.258487 9.018216 8.954264 41 H 4.950819 9.308631 5.990887 6.579507 6.549574 42 H 4.905490 6.223393 2.309110 3.294258 4.061505 43 H 3.935836 6.632803 3.878555 2.487747 3.434999 6 7 8 9 10 6 N 0.000000 7 N 2.254518 0.000000 8 N 2.183944 1.352989 0.000000 9 N 7.959404 6.876808 6.028268 0.000000 10 N 15.521889 14.280532 13.518090 7.582313 0.000000 11 C 1.357843 1.316548 2.082575 7.937156 15.434550 12 C 1.317175 2.203993 1.344612 6.791585 14.326008 13 C 3.583667 2.426495 1.438416 4.688457 12.111139 14 C 4.247594 3.342490 2.454158 3.761464 11.334419 15 C 4.235702 3.169310 2.852483 4.622120 12.012192 16 C 4.121368 3.706156 3.443796 5.543350 12.852602 17 C 4.724286 4.265929 4.393003 6.592105 13.650383 18 C 5.421093 4.443769 4.869528 6.842258 13.636255 19 C 5.450602 3.956444 4.424596 6.136463 12.885025 20 C 4.889230 3.274338 3.438982 5.040998 12.092256 21 C 5.687556 4.540345 3.750722 2.369692 9.899177 22 C 6.697956 5.799848 4.854161 1.334955 8.873033 23 C 8.474019 7.955737 6.837752 2.300069 7.747557 24 C 8.850797 7.981221 7.012332 1.340001 6.839303 25 C 10.268908 9.277856 8.370456 2.432397 5.371413 26 C 11.281951 10.447956 9.455986 3.707065 4.818992 27 C 12.594039 11.660728 10.718249 4.845022 3.500646 28 C 12.980421 11.831427 11.012777 5.045302 2.586430 29 C 12.117359 10.817679 10.102346 4.204585 3.499634 30 C 10.750337 9.503078 8.755694 2.824154 4.817635 31 C 14.381437 13.177289 12.391812 6.441028 1.159050 32 H 2.147808 2.094505 3.121489 8.857079 16.308141 33 H 2.147000 3.226093 2.125980 6.617354 14.070154 34 H 3.977227 4.113785 3.592877 5.735581 13.067630 35 H 6.229233 5.337446 5.874889 7.756730 14.292830 36 H 6.173086 4.670960 4.147800 2.539655 9.688862 37 H 9.211686 8.862739 7.689235 3.332449 7.684297 38 H 11.143068 10.514310 9.429916 4.061043 5.617778 39 H 13.401117 12.567341 11.574179 5.804480 3.483012 40 H 12.599803 11.153667 10.548798 4.841071 3.480485 41 H 10.137847 8.750264 8.111746 2.461598 5.633817 42 H 4.205048 2.497666 2.048882 4.766948 11.951416 43 H 4.003964 3.239608 2.077295 4.643782 11.908013 11 12 13 14 15 11 C 0.000000 12 C 2.089417 0.000000 13 C 3.459825 2.513906 0.000000 14 C 4.240142 3.194836 1.543453 0.000000 15 C 3.955995 3.584664 2.541697 1.566103 0.000000 16 C 4.062707 3.709455 3.557083 2.560035 1.393250 17 C 4.451968 4.652297 4.686767 3.827970 2.390694 18 C 4.806696 5.414493 5.068237 4.356608 2.790833 19 C 4.659366 5.277893 4.384007 3.836809 2.397089 20 C 4.223079 4.433721 3.122242 2.579107 1.391788 21 C 5.583893 4.603194 2.506250 1.467385 2.420439 22 C 6.774983 5.516926 3.587721 2.559557 3.605161 23 C 8.807943 7.219016 5.642915 4.719693 5.830636 24 C 8.976244 7.626603 5.695262 4.775549 5.740291 25 C 10.328753 9.050853 7.012088 6.139236 7.007687 26 C 11.450860 10.029285 8.119885 7.269577 8.218091 27 C 12.706410 11.348054 9.353864 8.524831 9.407905 28 C 12.949287 11.775064 9.618910 8.806586 9.553042 29 C 11.974663 10.960880 8.710008 7.905900 8.540173 30 C 10.637566 9.591675 7.373266 6.536893 7.213939 31 C 14.317069 13.181494 10.989474 10.198523 10.903660 32 H 1.077471 3.129103 4.443787 5.188802 4.695290 33 H 3.146168 1.076137 2.841548 3.310940 3.998400 34 H 4.272672 3.497847 3.787520 2.778702 2.169263 35 H 5.576435 6.361133 6.138753 5.436080 3.870052 36 H 5.836031 5.198465 2.911306 2.183868 2.662348 37 H 9.650330 7.950415 6.551248 5.663685 6.791214 38 H 11.438383 9.870663 8.151775 7.312786 8.358361 39 H 13.581486 12.137535 10.226725 9.408996 10.339180 40 H 12.349075 11.491220 9.165829 8.398466 8.906609 41 H 9.917554 9.036334 6.746245 5.926812 6.474107 42 H 3.747094 3.334325 1.083661 2.175323 2.848591 43 H 4.128612 2.788603 1.088003 2.144833 3.471129 16 17 18 19 20 16 C 0.000000 17 C 1.383039 0.000000 18 C 2.427669 1.397063 0.000000 19 C 2.770328 2.374356 1.373625 0.000000 20 C 2.397656 2.732911 2.380781 1.360188 0.000000 21 C 3.533092 4.672242 4.977333 4.260508 2.996442 22 C 4.472940 5.651031 6.078020 5.475777 4.292171 23 C 6.414912 7.614633 8.219393 7.777252 6.658349 24 C 6.514419 7.608474 7.984059 7.381151 6.299770 25 C 7.812407 8.817877 9.073535 8.413425 7.407449 26 C 8.937625 9.981304 10.330070 9.734847 8.718012 27 C 10.156535 11.137738 11.396199 10.760084 9.798252 28 C 10.384559 11.263014 11.351613 10.628706 9.748691 29 C 9.440329 10.252414 10.226469 9.437531 8.601338 30 C 8.118870 8.987864 9.029923 8.257357 7.354525 31 C 11.740948 12.571613 12.599098 11.858445 11.029684 32 H 4.703584 4.804406 4.985922 4.920414 4.749206 33 H 4.045283 5.141015 6.062958 5.983305 5.053001 34 H 1.079270 2.125620 3.392785 3.848003 3.391116 35 H 3.389920 2.140846 1.084978 2.168048 3.379147 36 H 3.934417 4.856169 4.851458 3.903823 2.695212 37 H 7.271406 8.476453 9.159626 8.787134 7.683946 38 H 8.986147 10.099040 10.584555 10.071785 9.011804 39 H 11.039120 12.045603 12.364069 11.767447 10.793260 40 H 9.849434 10.562248 10.396159 9.548482 8.803660 41 H 7.447289 8.245961 8.174571 7.333510 6.471561 42 H 4.069686 5.021256 5.106988 4.175099 2.925573 43 H 4.398411 5.624153 6.105424 5.445267 4.153769 21 22 23 24 25 21 C 0.000000 22 C 1.382022 0.000000 23 C 3.785227 2.418416 0.000000 24 C 3.520918 2.217302 1.394218 0.000000 25 C 4.793201 3.594295 2.544913 1.468104 0.000000 26 C 6.006481 4.714916 3.009275 2.499637 1.397468 27 C 7.200730 5.968424 4.389486 3.765288 2.413738 28 C 7.393864 6.311807 5.199643 4.252913 2.784984 29 C 6.453148 5.531978 4.953657 3.747894 2.414371 30 C 5.091442 4.151880 3.782104 2.473747 1.398464 31 C 8.771272 7.723547 6.601648 5.680283 4.212367 32 H 6.491479 7.732013 9.824156 9.941302 11.269858 33 H 4.636683 5.308370 6.705151 7.288847 8.738154 34 H 3.848942 4.563088 6.210209 6.538408 7.901418 35 H 6.004504 7.063153 9.153135 8.883429 9.910302 36 H 1.080796 2.083362 4.444689 3.855014 4.905853 37 H 4.827978 3.477166 1.077100 2.225164 2.929826 38 H 6.185361 4.825951 2.702441 2.733060 2.158612 39 H 8.132177 6.853913 5.041684 4.637922 3.393743 40 H 6.933115 6.172276 5.895722 4.613533 3.395052 41 H 4.462781 3.763406 4.053433 2.662132 2.141833 42 H 2.694679 3.887431 6.079466 5.894109 7.084598 43 H 2.824245 3.556696 5.274528 5.469390 6.789758 26 27 28 29 30 26 C 0.000000 27 C 1.381528 0.000000 28 C 2.403457 1.398149 0.000000 29 C 2.785206 2.423876 1.398187 0.000000 30 C 2.412557 2.784576 2.402803 1.380993 0.000000 31 C 3.707300 2.445070 1.427385 2.446813 3.707801 32 H 12.426287 13.662258 13.850996 12.829559 11.509482 33 H 9.603990 10.953433 11.498078 10.793159 9.422208 34 H 8.912183 10.186401 10.554697 9.723952 8.382569 35 H 11.165006 12.184376 12.083775 10.939692 9.798599 36 H 6.227372 7.295467 7.284231 6.197003 4.902324 37 H 2.875248 4.203969 5.248240 5.286814 4.300896 38 H 1.080444 2.124314 3.376605 3.865560 3.398243 39 H 2.140467 1.079958 2.151875 3.401596 3.864516 40 H 3.865402 3.401564 2.151699 1.080216 2.140811 41 H 3.386677 3.864096 3.385909 2.139927 1.079608 42 H 8.272751 9.421265 9.540601 8.535733 7.253968 43 H 7.780867 9.034866 9.408211 8.612853 7.289620 31 32 33 34 35 31 C 0.000000 32 H 15.202488 0.000000 33 H 12.916969 4.157950 0.000000 34 H 11.938055 4.996074 3.581687 0.000000 35 H 13.287221 5.589225 7.029877 4.258245 0.000000 36 H 8.599151 6.643806 5.405682 4.486942 5.824604 37 H 6.577635 10.684024 7.331813 6.958715 10.078354 38 H 4.567354 12.448507 9.340177 8.832353 11.450530 39 H 2.665464 14.558504 11.677387 11.001367 13.154951 40 H 2.667693 13.149572 11.411079 10.233697 11.048945 41 H 4.583713 10.741377 8.976809 7.825473 8.927925 42 H 10.861841 4.587996 3.827805 4.526840 6.140207 43 H 10.783087 5.154499 2.778030 4.431959 7.182707 36 37 38 39 40 36 H 0.000000 37 H 5.518922 0.000000 38 H 6.577585 2.205853 0.000000 39 H 8.292042 4.645852 2.446850 0.000000 40 H 6.521030 6.307825 4.945725 4.292366 0.000000 41 H 4.097584 4.781101 4.286977 4.944050 2.472837 42 H 2.682267 7.049024 8.431410 10.344327 8.880884 43 H 3.381939 6.095375 7.719813 9.844856 9.151972 41 42 43 41 H 0.000000 42 H 6.528891 0.000000 43 H 6.787815 1.778231 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356755 0.0584685 0.0556866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.8692589054 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.8340142536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.033507 0.016713 -0.009756 Rot= 0.999999 -0.000287 -0.000090 0.001081 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2827. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3313 2651. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2827. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3233 1775. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80558283 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000423242 0.001762822 0.002696604 2 9 -0.001583989 -0.001236450 -0.001321673 3 9 0.002469377 0.002043591 0.002914362 4 8 -0.000195601 0.002151877 0.001296116 5 1 0.000508523 -0.000045546 0.000101915 6 7 0.000407134 -0.000870588 -0.001252488 7 7 0.000307547 0.001426500 0.001292252 8 7 -0.000507592 0.000745506 -0.002803056 9 7 -0.000843351 -0.001341957 0.003097285 10 7 -0.000005266 -0.000140351 0.000073644 11 6 -0.000379991 -0.001606351 0.002103042 12 6 0.000072305 0.000539398 0.000338398 13 6 0.000957323 0.000022959 0.001360645 14 6 -0.001937809 -0.002188706 -0.003087241 15 6 0.003247634 0.000379118 0.003046645 16 6 -0.000226404 -0.000606484 -0.000796745 17 6 0.001138822 0.003520967 0.001057275 18 6 -0.000467432 -0.006677500 -0.000105238 19 6 0.001682878 0.009955561 0.001091527 20 6 -0.005674162 -0.007834696 -0.004136699 21 6 -0.000086155 -0.000214080 0.001507356 22 6 0.000821947 -0.001240837 -0.003512141 23 6 0.000537750 -0.002934071 -0.003755878 24 6 0.000262096 0.004856227 0.000115187 25 6 -0.000153948 -0.000116439 0.000403733 26 6 0.000177287 -0.000290781 -0.000656756 27 6 -0.000201956 0.000529848 0.000639690 28 6 0.000180658 -0.000791136 -0.000403281 29 6 -0.000170051 0.000378546 0.000435547 30 6 0.000273733 -0.000659701 -0.000560943 31 6 -0.000055668 0.000450291 0.000086349 32 1 -0.000088399 -0.000050987 0.000197663 33 1 -0.000006784 0.000043530 -0.000299922 34 1 -0.000388387 0.000177090 -0.000088773 35 1 -0.000043203 -0.000030803 -0.000365586 36 1 0.000223016 0.000291604 -0.000414832 37 1 0.000050418 -0.000042218 0.000125158 38 1 -0.000064222 0.000099914 0.000084072 39 1 0.000007156 0.000038668 -0.000051817 40 1 0.000021755 -0.000108541 -0.000025478 41 1 -0.000038948 0.000114243 0.000022826 42 1 -0.000010899 -0.000450766 -0.000319476 43 1 0.000206102 -0.000049269 -0.000129267 ------------------------------------------------------------------- Cartesian Forces: Max 0.009955561 RMS 0.001888708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005741113 RMS 0.000884368 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.22D-03 DEPred=-9.55D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3863D-01 Trust test= 1.27D+00 RLast= 1.46D-01 DXMaxT set to 4.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00269 0.01185 0.01199 0.01215 Eigenvalues --- 0.01382 0.01527 0.01607 0.01643 0.01716 Eigenvalues --- 0.01719 0.01756 0.01840 0.01874 0.01988 Eigenvalues --- 0.02085 0.02122 0.02123 0.02135 0.02184 Eigenvalues --- 0.02192 0.02213 0.02225 0.02226 0.02239 Eigenvalues --- 0.02256 0.02259 0.02265 0.02270 0.02286 Eigenvalues --- 0.02321 0.02354 0.02410 0.02499 0.02516 Eigenvalues --- 0.02551 0.02590 0.04560 0.05535 0.05668 Eigenvalues --- 0.06453 0.07732 0.09186 0.12629 0.12819 Eigenvalues --- 0.15969 0.15982 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16116 Eigenvalues --- 0.16438 0.17164 0.17929 0.22002 0.22012 Eigenvalues --- 0.22077 0.22973 0.23452 0.23484 0.23664 Eigenvalues --- 0.23824 0.24055 0.24405 0.24782 0.24904 Eigenvalues --- 0.24969 0.24974 0.24981 0.24999 0.24999 Eigenvalues --- 0.25000 0.26256 0.27908 0.28160 0.29125 Eigenvalues --- 0.34619 0.34901 0.35443 0.35458 0.35788 Eigenvalues --- 0.35872 0.35889 0.35916 0.35951 0.35969 Eigenvalues --- 0.36024 0.36039 0.36296 0.36315 0.36366 Eigenvalues --- 0.40085 0.41281 0.42150 0.42882 0.42933 Eigenvalues --- 0.43308 0.44155 0.44964 0.46078 0.46147 Eigenvalues --- 0.46971 0.47181 0.47279 0.47625 0.47957 Eigenvalues --- 0.48927 0.49293 0.52074 0.52436 0.52679 Eigenvalues --- 0.53936 0.54204 0.54430 0.56327 0.57318 Eigenvalues --- 0.60344 0.64034 1.28792 RFO step: Lambda=-1.87469080D-03 EMin= 2.29932535D-03 Quartic linear search produced a step of 0.42974. Iteration 1 RMS(Cart)= 0.08991300 RMS(Int)= 0.00441795 Iteration 2 RMS(Cart)= 0.00720895 RMS(Int)= 0.00009042 Iteration 3 RMS(Cart)= 0.00004302 RMS(Int)= 0.00008743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34420 -0.00133 -0.00298 -0.01102 -0.01401 3.33020 R2 3.18889 -0.00254 -0.00744 -0.02096 -0.02841 3.16048 R3 2.53943 0.00238 0.00392 0.01165 0.01557 2.55499 R4 2.57596 0.00428 0.00463 0.01827 0.02290 2.59886 R5 1.82446 -0.00049 -0.00203 -0.00425 -0.00628 1.81818 R6 2.66675 -0.00223 -0.00118 -0.00910 -0.01028 2.65648 R7 2.56595 -0.00017 0.00030 0.00004 0.00032 2.56627 R8 2.48910 -0.00047 0.00306 0.00337 0.00642 2.49552 R9 2.55678 -0.00146 0.00078 -0.00287 -0.00208 2.55470 R10 2.48792 0.00018 0.00027 0.00079 0.00105 2.48896 R11 2.54095 0.00010 -0.00250 -0.00335 -0.00583 2.53512 R12 2.71821 0.00033 0.00180 0.00376 0.00556 2.72377 R13 2.52270 0.00213 0.00121 0.00713 0.00835 2.53105 R14 2.53223 -0.00197 -0.00284 -0.00907 -0.01190 2.52033 R15 2.19029 0.00002 0.00041 0.00061 0.00103 2.19131 R16 2.03612 -0.00021 -0.00002 -0.00086 -0.00088 2.03525 R17 2.03360 -0.00018 -0.00065 -0.00164 -0.00229 2.03132 R18 2.91670 0.00079 0.00060 0.00494 0.00554 2.92224 R19 2.04782 -0.00049 -0.00073 -0.00304 -0.00377 2.04405 R20 2.05603 0.00007 -0.00150 -0.00185 -0.00334 2.05268 R21 2.95951 -0.00110 0.00049 -0.00535 -0.00486 2.95465 R22 2.77296 0.00002 -0.00012 -0.00007 -0.00019 2.77277 R23 2.63286 0.00050 -0.00097 -0.00011 -0.00120 2.63166 R24 2.63010 -0.00080 0.00083 -0.00115 -0.00022 2.62988 R25 2.61356 -0.00014 -0.00053 -0.00156 -0.00230 2.61127 R26 2.03952 -0.00017 -0.00038 -0.00122 -0.00160 2.03792 R27 2.64007 -0.00181 0.00040 -0.00523 -0.00491 2.63515 R28 2.59578 0.00382 0.00537 0.01872 0.02420 2.61997 R29 2.05031 0.00023 0.00029 0.00137 0.00165 2.05197 R30 2.57038 0.00224 0.00214 0.00952 0.01185 2.58224 R31 2.61164 -0.00136 -0.00246 -0.00761 -0.01006 2.60158 R32 2.04241 0.00024 0.00008 0.00110 0.00119 2.04360 R33 2.63469 0.00278 0.00436 0.01466 0.01902 2.65371 R34 2.03542 0.00010 -0.00035 -0.00011 -0.00046 2.03496 R35 2.77432 -0.00011 -0.00010 -0.00059 -0.00069 2.77362 R36 2.64083 -0.00006 0.00047 0.00050 0.00097 2.64180 R37 2.64271 -0.00041 0.00085 -0.00010 0.00075 2.64346 R38 2.61071 0.00054 -0.00041 0.00104 0.00064 2.61134 R39 2.04174 -0.00012 -0.00111 -0.00206 -0.00317 2.03857 R40 2.64212 -0.00040 0.00057 -0.00045 0.00012 2.64224 R41 2.04083 -0.00007 -0.00077 -0.00136 -0.00214 2.03869 R42 2.64219 -0.00006 0.00056 0.00060 0.00116 2.64335 R43 2.69737 0.00027 -0.00067 -0.00002 -0.00069 2.69668 R44 2.60970 0.00033 -0.00085 -0.00025 -0.00110 2.60860 R45 2.04131 -0.00011 -0.00065 -0.00138 -0.00204 2.03927 R46 2.04016 0.00005 -0.00072 -0.00082 -0.00154 2.03863 A1 1.54892 0.00072 -0.00096 0.00224 0.00124 1.55017 A2 1.90497 0.00025 0.00728 0.01252 0.01980 1.92477 A3 1.79262 -0.00148 0.00253 -0.00502 -0.00249 1.79012 A4 1.78958 -0.00161 0.00330 -0.00558 -0.00225 1.78734 A5 1.91244 0.00102 -0.00060 0.00507 0.00441 1.91685 A6 2.10693 -0.00074 0.00369 0.00174 0.00532 2.11225 A7 2.25426 -0.00026 -0.00249 -0.00416 -0.00678 2.24748 A8 1.95432 0.00030 -0.00274 -0.00151 -0.00424 1.95008 A9 2.00553 0.00181 -0.00416 0.00574 0.00157 2.00709 A10 2.15278 -0.00085 0.00213 -0.00235 -0.00022 2.15255 A11 2.12485 -0.00096 0.00203 -0.00343 -0.00140 2.12345 A12 1.92443 0.00025 -0.00106 -0.00014 -0.00118 1.92325 A13 2.22121 -0.00037 0.00204 -0.00001 0.00201 2.22322 A14 2.13754 0.00012 -0.00098 0.00013 -0.00088 2.13666 A15 1.93258 0.00021 -0.00229 -0.00207 -0.00436 1.92823 A16 1.88199 -0.00037 0.00256 -0.00322 -0.00065 1.88134 A17 1.91709 -0.00006 -0.00131 -0.00079 -0.00211 1.91498 A18 1.92985 0.00007 0.00225 0.00321 0.00546 1.93531 A19 1.88385 0.00012 -0.00034 0.00364 0.00328 1.88713 A20 1.91875 0.00002 -0.00089 -0.00081 -0.00172 1.91703 A21 1.82942 -0.00015 -0.00054 0.00073 0.00005 1.82947 A22 1.94492 0.00050 0.00337 0.01531 0.01862 1.96354 A23 1.96441 -0.00003 0.00395 0.00120 0.00512 1.96953 A24 1.91367 0.00067 0.00082 0.00930 0.00988 1.92354 A25 1.96646 -0.00037 -0.00629 -0.01665 -0.02293 1.94353 A26 1.84683 -0.00057 -0.00120 -0.00897 -0.01020 1.83663 A27 2.08858 0.00091 -0.00139 0.00416 0.00262 2.09119 A28 2.11635 0.00011 0.00373 0.00677 0.01035 2.12669 A29 2.07409 -0.00099 -0.00206 -0.00845 -0.01067 2.06342 A30 2.07489 -0.00049 -0.00277 -0.00870 -0.01185 2.06304 A31 2.13168 0.00058 0.00013 0.00564 0.00581 2.13749 A32 2.07438 -0.00009 0.00320 0.00398 0.00723 2.08162 A33 2.06568 -0.00046 -0.00223 -0.00547 -0.00765 2.05803 A34 2.09285 -0.00042 0.00096 -0.00070 0.00031 2.09316 A35 2.12357 0.00087 0.00183 0.00640 0.00790 2.13147 A36 2.05862 0.00235 0.00721 0.02581 0.03300 2.09162 A37 2.07112 -0.00134 -0.00372 -0.01479 -0.01865 2.05247 A38 2.15196 -0.00102 -0.00281 -0.01060 -0.01354 2.13842 A39 2.11390 -0.00574 -0.01583 -0.05418 -0.06948 2.04442 A40 2.05782 -0.00213 -0.00455 -0.01886 -0.02379 2.03403 A41 2.10950 -0.00187 -0.00700 -0.02083 -0.02821 2.08129 A42 2.11457 0.00403 0.01179 0.04126 0.05316 2.16772 A43 2.23123 -0.00053 0.00073 -0.00249 -0.00178 2.22945 A44 2.04484 -0.00024 -0.00067 -0.00375 -0.00444 2.04040 A45 2.00705 0.00077 0.00003 0.00627 0.00628 2.01333 A46 1.97188 -0.00049 0.00278 0.00137 0.00413 1.97601 A47 2.19069 -0.00019 0.00014 -0.00104 -0.00091 2.18977 A48 2.11911 0.00068 -0.00311 -0.00056 -0.00368 2.11543 A49 1.95079 0.00018 0.00195 0.00354 0.00546 1.95625 A50 2.09900 -0.00003 -0.00222 -0.00287 -0.00510 2.09390 A51 2.23329 -0.00015 0.00025 -0.00050 -0.00027 2.23302 A52 1.99880 -0.00071 -0.00103 -0.00553 -0.00655 1.99226 A53 2.09392 0.00072 0.00211 0.00713 0.00923 2.10315 A54 2.19044 -0.00001 -0.00107 -0.00165 -0.00273 2.18772 A55 2.11943 0.00024 -0.00239 -0.00204 -0.00443 2.11500 A56 2.08187 -0.00036 0.00062 -0.00121 -0.00059 2.08129 A57 2.08188 0.00012 0.00177 0.00325 0.00502 2.08690 A58 2.10458 -0.00011 -0.00115 -0.00225 -0.00340 2.10118 A59 2.10569 0.00014 0.00173 0.00350 0.00523 2.11092 A60 2.07289 -0.00003 -0.00057 -0.00124 -0.00181 2.07108 A61 2.08890 -0.00006 -0.00116 -0.00193 -0.00310 2.08580 A62 2.10008 0.00003 -0.00118 -0.00153 -0.00270 2.09738 A63 2.09420 0.00003 0.00234 0.00346 0.00580 2.10000 A64 2.09751 0.00012 0.00274 0.00464 0.00738 2.10490 A65 2.09163 0.00008 -0.00101 -0.00097 -0.00199 2.08964 A66 2.09404 -0.00021 -0.00173 -0.00367 -0.00540 2.08865 A67 2.08858 -0.00007 -0.00200 -0.00331 -0.00530 2.08328 A68 2.09351 0.00005 0.00239 0.00373 0.00613 2.09963 A69 2.10110 0.00002 -0.00040 -0.00042 -0.00082 2.10028 A70 2.10491 -0.00001 -0.00020 -0.00040 -0.00060 2.10431 A71 2.07780 0.00012 0.00224 0.00424 0.00649 2.08429 A72 2.10047 -0.00011 -0.00204 -0.00385 -0.00589 2.09458 A73 3.14559 -0.00034 0.00247 -0.02326 -0.02078 3.12481 A74 3.14148 -0.00001 0.00008 -0.00096 -0.00087 3.14061 D1 -0.00931 0.00018 -0.00328 0.01111 0.00784 -0.00147 D2 3.07371 0.00021 -0.00745 0.00684 -0.00063 3.07308 D3 0.00514 -0.00019 0.00452 -0.01071 -0.00620 -0.00106 D4 3.13256 -0.00002 0.00253 0.00054 0.00305 3.13560 D5 -2.87510 -0.00057 0.00152 -0.01247 -0.01097 -2.88607 D6 -0.80654 0.00041 0.00390 0.00692 0.01075 -0.79579 D7 1.26500 0.00000 0.00729 0.00682 0.01419 1.27919 D8 0.00131 0.00015 -0.00141 0.00650 0.00512 0.00643 D9 3.13510 0.00006 -0.00167 0.00071 -0.00097 3.13413 D10 -0.01190 -0.00009 0.00128 -0.00246 -0.00119 -0.01308 D11 3.13372 -0.00001 0.00241 0.00382 0.00621 3.13992 D12 -0.01638 0.00007 -0.00007 0.00556 0.00551 -0.01087 D13 -3.02282 -0.00008 -0.00387 -0.01266 -0.01669 -3.03951 D14 0.00937 -0.00014 0.00092 -0.00759 -0.00670 0.00267 D15 -3.12456 -0.00005 0.00118 -0.00190 -0.00073 -3.12529 D16 0.01864 0.00004 -0.00086 -0.00190 -0.00277 0.01587 D17 -3.12675 -0.00004 -0.00192 -0.00782 -0.00973 -3.13647 D18 3.01029 0.00018 0.00404 0.01900 0.02297 3.03326 D19 -0.13510 0.00009 0.00297 0.01309 0.01602 -0.11908 D20 1.74299 0.00006 0.00897 0.01630 0.02526 1.76825 D21 -0.37044 0.00008 0.00596 0.01565 0.02161 -0.34883 D22 -2.46119 0.00030 0.00627 0.01902 0.02529 -2.43590 D23 -1.23414 -0.00023 0.00402 -0.00680 -0.00278 -1.23693 D24 2.93561 -0.00021 0.00101 -0.00745 -0.00644 2.92917 D25 0.84486 0.00002 0.00131 -0.00408 -0.00276 0.84210 D26 0.01095 -0.00011 0.00103 -0.00828 -0.00726 0.00369 D27 -3.07478 -0.00010 0.00491 -0.00419 0.00072 -3.07406 D28 -0.00707 -0.00004 0.00257 -0.00004 0.00251 -0.00455 D29 3.14150 0.00007 0.00053 0.00644 0.00696 -3.13472 D30 1.20040 0.00064 -0.00482 0.04582 0.04097 1.24137 D31 -0.88919 -0.00021 -0.00890 0.02266 0.01374 -0.87544 D32 -2.94104 0.00029 -0.00400 0.03809 0.03414 -2.90689 D33 -2.99792 0.00036 -0.00165 0.04255 0.04086 -2.95706 D34 1.19568 -0.00049 -0.00573 0.01939 0.01364 1.20932 D35 -0.85617 0.00001 -0.00082 0.03481 0.03404 -0.82213 D36 -0.89856 0.00051 -0.00162 0.04574 0.04409 -0.85447 D37 -2.98814 -0.00034 -0.00570 0.02258 0.01687 -2.97128 D38 1.24319 0.00016 -0.00079 0.03800 0.03727 1.28046 D39 -0.04496 -0.00058 0.01625 -0.15597 -0.13973 -0.18469 D40 -3.08747 -0.00083 0.01317 -0.18486 -0.17186 3.02385 D41 1.97243 -0.00005 0.01804 -0.14050 -0.12229 1.85014 D42 -1.07009 -0.00030 0.01496 -0.16939 -0.15442 -1.22451 D43 -2.18554 -0.00046 0.01023 -0.16063 -0.15032 -2.33586 D44 1.05513 -0.00071 0.00715 -0.18952 -0.18245 0.87268 D45 0.10274 -0.00033 0.00334 -0.01045 -0.00714 0.09561 D46 -3.02536 -0.00027 -0.00296 -0.01357 -0.01653 -3.04190 D47 -1.96139 0.00014 0.00562 -0.00064 0.00509 -1.95630 D48 1.19368 0.00020 -0.00069 -0.00375 -0.00430 1.18938 D49 2.23087 -0.00010 0.00902 0.00318 0.01208 2.24295 D50 -0.89724 -0.00005 0.00271 0.00007 0.00268 -0.89456 D51 -3.07998 -0.00001 -0.00508 -0.01355 -0.01864 -3.09862 D52 -0.01093 0.00006 0.00324 0.00152 0.00474 -0.00619 D53 -0.03507 0.00029 -0.00172 0.01549 0.01350 -0.02157 D54 3.03398 0.00036 0.00660 0.03056 0.03688 3.07086 D55 0.04983 -0.00036 -0.00111 -0.01976 -0.02100 0.02883 D56 3.13716 0.00015 0.00312 0.01223 0.01523 -3.13079 D57 -2.99349 -0.00071 -0.00421 -0.04911 -0.05335 -3.04684 D58 0.09384 -0.00020 0.00003 -0.01712 -0.01712 0.07672 D59 3.12579 0.00016 -0.00741 -0.00294 -0.01042 3.11537 D60 -0.06594 0.00006 0.00306 0.00228 0.00516 -0.06078 D61 0.05432 0.00006 -0.01530 -0.01760 -0.03300 0.02132 D62 -3.13740 -0.00004 -0.00484 -0.01238 -0.01743 3.12836 D63 -3.08398 -0.00025 0.00932 -0.00876 0.00044 -3.08353 D64 0.11416 -0.00023 -0.00121 -0.01631 -0.01756 0.09660 D65 0.10851 -0.00015 -0.00118 -0.01392 -0.01522 0.09330 D66 -2.97653 -0.00013 -0.01170 -0.02148 -0.03323 -3.00976 D67 -0.04939 0.00015 -0.00098 0.01128 0.01027 -0.03912 D68 3.03284 0.00013 0.01006 0.01915 0.02912 3.06196 D69 3.03482 0.00052 0.00607 0.03705 0.04297 3.07779 D70 -0.05091 -0.00001 0.00159 0.00397 0.00559 -0.04531 D71 0.09534 0.00007 0.00160 0.00613 0.00770 0.10305 D72 -3.10944 0.00006 -0.00274 0.00158 -0.00116 -3.11060 D73 -3.05948 0.00002 0.00778 0.00912 0.01691 -3.04258 D74 0.01891 0.00000 0.00344 0.00458 0.00805 0.02696 D75 -0.00016 0.00018 -0.00508 0.00871 0.00362 0.00346 D76 3.13401 0.00007 -0.00289 0.00186 -0.00103 3.13298 D77 -3.12622 -0.00001 -0.00288 -0.00359 -0.00650 -3.13272 D78 0.00795 -0.00013 -0.00069 -0.01045 -0.01115 -0.00320 D79 -3.05210 -0.00011 -0.00043 -0.01048 -0.01091 -3.06301 D80 0.08890 -0.00009 -0.00027 -0.00873 -0.00900 0.07989 D81 0.09729 0.00001 -0.00270 -0.00323 -0.00592 0.09137 D82 -3.04490 0.00003 -0.00254 -0.00147 -0.00402 -3.04891 D83 -3.13906 0.00001 -0.00031 0.00063 0.00033 -3.13873 D84 0.00995 -0.00000 -0.00096 -0.00111 -0.00207 0.00789 D85 0.00313 -0.00001 -0.00046 -0.00112 -0.00158 0.00155 D86 -3.13104 -0.00002 -0.00111 -0.00286 -0.00398 -3.13502 D87 3.13962 -0.00002 0.00050 -0.00071 -0.00021 3.13941 D88 -0.00125 -0.00000 0.00056 0.00032 0.00088 -0.00037 D89 -0.00256 0.00000 0.00066 0.00101 0.00167 -0.00090 D90 3.13975 0.00002 0.00071 0.00204 0.00275 -3.14068 D91 -0.00144 0.00001 -0.00004 0.00043 0.00039 -0.00105 D92 -3.14038 -0.00000 -0.00022 -0.00052 -0.00074 -3.14112 D93 3.13287 0.00002 0.00062 0.00216 0.00277 3.13563 D94 -0.00607 0.00001 0.00043 0.00120 0.00163 -0.00444 D95 -0.00084 -0.00000 0.00035 0.00039 0.00074 -0.00011 D96 -3.14149 -0.00001 0.00005 -0.00032 -0.00027 3.14143 D97 3.13811 0.00001 0.00053 0.00133 0.00186 3.13997 D98 -0.00254 0.00001 0.00023 0.00063 0.00086 -0.00168 D99 0.00141 -0.00000 -0.00016 -0.00050 -0.00066 0.00075 D100 -3.14113 -0.00001 -0.00028 -0.00072 -0.00100 3.14105 D101 -3.14114 0.00000 0.00014 0.00021 0.00035 -3.14079 D102 -0.00049 -0.00000 0.00002 -0.00001 0.00001 -0.00049 D103 0.00031 0.00000 -0.00035 -0.00021 -0.00055 -0.00024 D104 3.14118 -0.00001 -0.00040 -0.00125 -0.00164 3.13953 D105 -3.14033 0.00001 -0.00023 0.00001 -0.00022 -3.14054 D106 0.00053 -0.00001 -0.00028 -0.00103 -0.00130 -0.00077 Item Value Threshold Converged? Maximum Force 0.005741 0.000002 NO RMS Force 0.000884 0.000001 NO Maximum Displacement 0.576602 0.000006 NO RMS Displacement 0.092625 0.000004 NO Predicted change in Energy=-1.248247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.224105 5.325191 7.776266 2 9 0 -0.007257 7.422924 1.263013 3 9 0 2.773657 10.065788 5.100823 4 8 0 2.749206 5.849112 5.083249 5 1 0 1.809646 5.645707 5.043701 6 7 0 4.839766 6.252539 1.492350 7 7 0 4.835219 8.229574 2.579537 8 7 0 4.695539 7.205750 3.451248 9 7 0 1.908610 7.713947 8.753395 10 7 0 -0.120529 9.201361 15.908908 11 6 0 4.919310 7.606405 1.422236 12 6 0 4.688706 6.040257 2.786965 13 6 0 4.441310 7.449552 4.848902 14 6 0 2.943684 7.238557 5.171240 15 6 0 2.056024 8.032384 4.158064 16 6 0 1.367168 7.350071 3.158410 17 6 0 0.634031 8.088918 2.249536 18 6 0 0.509382 9.474242 2.348865 19 6 0 1.222109 10.163312 3.318086 20 6 0 1.989931 9.422417 4.171749 21 6 0 2.599841 7.779453 6.491139 22 6 0 2.230370 7.080331 7.618086 23 6 0 1.786958 5.505965 9.380427 24 6 0 1.661931 6.856420 9.744636 25 6 0 1.281941 7.345319 11.075365 26 6 0 1.110954 6.465376 12.148125 27 6 0 0.749676 6.943170 13.393411 28 6 0 0.556830 8.316076 13.574909 29 6 0 0.726447 9.206009 12.509128 30 6 0 1.086716 8.716801 11.269606 31 6 0 0.183499 8.814567 14.858854 32 1 0 5.054350 8.144278 0.498980 33 1 0 4.583161 5.093591 3.285110 34 1 0 1.422647 6.279105 3.044633 35 1 0 -0.182959 9.966776 1.672734 36 1 0 2.633745 8.854497 6.603448 37 1 0 1.632605 4.636817 9.997175 38 1 0 1.261637 5.404334 12.024735 39 1 0 0.619096 6.261010 14.218927 40 1 0 0.575859 10.264646 12.654551 41 1 0 1.218484 9.393573 10.439898 42 1 0 4.743512 8.464852 5.067629 43 1 0 5.018083 6.755032 5.452952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197355 0.000000 3 F 5.471130 5.426509 0.000000 4 O 2.793308 4.966806 4.216784 0.000000 5 H 2.782341 4.555571 4.524345 0.962138 0.000000 6 N 6.869444 4.991595 5.641875 4.174656 4.707649 7 N 6.500720 5.082666 3.738797 4.035669 4.680018 8 N 5.324498 5.191514 3.820281 2.879602 3.646645 9 N 2.600091 7.736993 4.429531 4.201688 4.248440 10 N 9.309236 14.753912 11.222221 11.690503 11.594006 11 C 7.269234 4.932552 4.917764 4.604394 5.160364 12 C 5.610589 5.127013 5.022574 3.011830 3.679336 13 C 4.242448 5.713935 3.112751 2.340842 3.196476 14 C 3.311333 4.900641 2.833214 1.405746 1.959459 15 C 4.522006 3.606922 2.353407 2.470455 2.557593 16 C 5.114594 2.342409 3.623024 2.804980 2.579721 17 C 6.380538 1.352045 4.076255 4.185764 3.893418 18 C 7.043549 2.377792 3.612499 5.063125 4.859064 19 C 6.654831 3.639284 2.365368 4.905114 4.871519 20 C 5.462110 4.055549 1.375257 3.765082 3.880250 21 C 2.795735 5.852979 2.681514 2.393884 2.696731 22 C 1.762265 6.746206 3.942681 2.865396 2.977014 23 C 1.672456 8.531491 6.330922 4.416946 4.339036 24 C 2.556401 8.662854 5.753345 4.891357 4.856587 25 C 3.981538 9.896985 6.732111 6.347989 6.288730 26 C 4.653200 10.984213 8.086533 7.278470 7.185601 27 C 6.028608 12.163456 9.089239 8.617070 8.516139 28 C 6.734201 12.357132 8.932298 9.110473 9.026735 29 C 6.301088 11.410206 7.733904 8.396665 8.341562 30 C 5.000009 10.149029 6.536009 7.018442 6.979695 31 C 8.154929 13.668209 10.173183 10.532770 10.441421 32 H 8.301592 5.169522 5.483678 5.621121 6.117634 33 H 5.078314 5.530515 5.594092 2.677220 3.330144 34 H 4.892917 2.554822 4.515763 2.469940 2.132424 35 H 8.036876 2.582620 4.528043 6.097898 5.831425 36 H 3.741565 6.127360 1.935119 3.369967 3.661732 37 H 2.399201 9.313276 7.399323 5.182965 5.058271 38 H 4.356845 11.022679 8.482683 7.113011 7.006669 39 H 6.705199 13.022982 10.112284 9.389763 9.272583 40 H 7.135307 11.755108 7.869477 9.030227 8.987874 41 H 4.965676 9.465786 5.601442 6.603030 6.596583 42 H 4.851968 6.174991 2.538587 3.289316 4.068872 43 H 3.904939 6.576906 4.015289 2.470865 3.419379 6 7 8 9 10 6 N 0.000000 7 N 2.256251 0.000000 8 N 2.183276 1.351890 0.000000 9 N 7.965561 6.851820 6.011489 0.000000 10 N 15.528594 14.253980 13.504454 7.584931 0.000000 11 C 1.358012 1.317102 2.080261 7.926019 15.421010 12 C 1.320572 2.203997 1.341525 6.791793 14.328528 13 C 3.585813 2.431793 1.441357 4.661495 12.091441 14 C 4.254597 3.358117 2.455290 3.758883 11.337527 15 C 4.245362 3.202274 2.854813 4.608709 12.007757 16 C 4.004906 3.624362 3.344344 5.632887 12.969800 17 C 4.651217 4.216476 4.326655 6.638173 13.725354 18 C 5.464907 4.507247 4.887251 6.787819 13.577409 19 C 5.631598 4.164055 4.563948 6.001105 12.698694 20 C 5.034765 3.471840 3.571141 4.890497 11.927440 21 C 5.686530 4.527710 3.736579 2.366410 9.905383 22 C 6.709608 5.787312 4.843071 1.339374 8.874864 23 C 8.491099 7.934863 6.819405 2.298511 7.740512 24 C 8.863607 7.955750 6.995109 1.333702 6.831849 25 C 10.280392 9.251313 8.354597 2.433135 5.364229 26 C 11.291363 10.418274 9.435734 3.703968 4.810993 27 C 12.603217 11.631267 10.699785 4.844273 3.490617 28 C 12.984220 11.798742 10.993192 5.043498 2.586522 29 C 12.124841 10.790375 10.089595 4.210616 3.503698 30 C 10.758843 9.476601 8.742631 2.830644 4.818233 31 C 14.384306 13.143909 12.372562 6.439255 1.159593 32 H 2.147442 2.093803 3.118568 8.843994 16.289957 33 H 2.150115 3.224245 2.121661 6.627339 14.083989 34 H 3.753264 3.958067 3.425760 5.906343 13.281963 35 H 6.249468 5.387232 5.880996 7.719175 14.256873 36 H 6.144920 4.629133 4.111658 2.539478 9.710712 37 H 9.231927 8.842284 7.670081 3.330449 7.671840 38 H 11.155877 10.486383 9.409647 4.056421 5.604872 39 H 13.408203 12.535005 11.552179 5.800510 3.471130 40 H 12.604469 11.126077 10.537049 4.847815 3.493762 41 H 10.150783 8.730460 8.106646 2.478247 5.633824 42 H 4.205499 2.500874 2.049471 4.710138 11.905237 43 H 3.996331 3.234846 2.077017 4.634788 11.904490 11 12 13 14 15 11 C 0.000000 12 C 2.090091 0.000000 13 C 3.463399 2.509761 0.000000 14 C 4.253639 3.188384 1.546384 0.000000 15 C 3.983042 3.574843 2.550792 1.563531 0.000000 16 C 3.962035 3.589736 3.509702 2.559165 1.392617 17 C 4.390997 4.574520 4.654123 3.820205 2.380701 18 C 4.878004 5.426872 5.080316 4.346253 2.782850 19 C 4.878659 5.412852 4.480083 3.866806 2.437586 20 C 4.408966 4.543129 3.218693 2.584158 1.391670 21 C 5.577066 4.594460 2.489334 1.467286 2.408931 22 C 6.774638 5.519502 3.562718 2.553607 3.592848 23 C 8.806604 7.223527 5.599806 4.696503 5.807604 24 C 8.968575 7.631296 5.660827 4.764963 5.722586 25 C 10.318989 9.055761 6.982930 6.134450 6.994306 26 C 11.438978 10.030571 8.083225 7.254904 8.196935 27 C 12.693887 11.350239 9.321653 8.514988 9.390664 28 C 12.931448 11.774188 9.590790 8.802260 9.539657 29 C 11.960686 10.965488 8.692778 7.914013 8.537297 30 C 10.625086 9.596531 7.354227 6.543974 7.209855 31 C 14.297912 13.180447 10.963182 10.195700 10.891514 32 H 1.077007 3.129772 4.447503 5.206271 4.731953 33 H 3.146034 1.074926 2.831276 3.293365 3.973031 34 H 4.076831 3.284903 3.706435 2.785060 2.171378 35 H 5.627366 6.355484 6.148847 5.427579 3.864166 36 H 5.798836 5.168012 2.884370 2.181408 2.643773 37 H 9.651448 7.955911 6.504230 5.637164 6.767893 38 H 11.429815 9.873479 8.110845 7.291368 8.331999 39 H 13.566770 12.136730 10.189177 9.392547 10.316177 40 H 12.332750 11.494792 9.153940 8.412119 8.908658 41 H 9.910011 9.047350 6.739811 5.948038 6.481956 42 H 3.749231 3.329128 1.081666 2.180347 2.870005 43 H 4.120833 2.779726 1.086233 2.148555 3.475940 16 17 18 19 20 16 C 0.000000 17 C 1.381823 0.000000 18 C 2.429663 1.394463 0.000000 19 C 2.821500 2.406397 1.386430 0.000000 20 C 2.389416 2.703995 2.348962 1.366461 0.000000 21 C 3.579236 4.685229 4.939713 4.201094 2.907041 22 C 4.550449 5.690947 6.037989 5.386220 4.173778 23 C 6.503110 7.671407 8.174490 7.665632 6.519978 24 C 6.611274 7.664995 7.929615 7.240823 6.144021 25 C 7.917415 8.880765 9.015596 8.253487 7.243998 26 C 9.036775 10.042181 10.268430 9.573749 8.552150 27 C 10.261682 11.203217 11.333405 10.587950 9.629328 28 C 10.492534 11.327914 11.285729 10.443051 9.575865 29 C 9.554629 10.320642 10.166121 9.254045 8.435349 30 C 8.230315 9.053221 8.971435 8.083155 7.189803 31 C 11.851000 12.638214 12.531608 11.665640 10.855731 32 H 4.615046 4.754654 5.084055 5.168165 4.951114 33 H 3.930696 5.063598 6.054943 6.082748 5.123446 34 H 1.078421 2.128267 3.395151 3.898982 3.387125 35 H 3.384859 2.127563 1.085853 2.172562 3.356018 36 H 3.966838 4.851960 4.795674 3.807797 2.578796 37 H 7.362126 8.540495 9.119153 8.678760 7.547531 38 H 9.077926 10.156544 10.523901 9.922458 8.851259 39 H 11.139152 12.108171 12.297775 11.593961 10.621651 40 H 9.964819 10.630217 10.336166 9.359353 8.641000 41 H 7.564262 8.314189 8.122447 7.163290 6.315509 42 H 4.035784 4.997080 5.132096 4.283216 3.049875 43 H 4.352950 5.591157 6.112106 5.530230 4.233925 21 22 23 24 25 21 C 0.000000 22 C 1.376696 0.000000 23 C 3.765304 2.404389 0.000000 24 C 3.509545 2.212571 1.404283 0.000000 25 C 4.789620 3.594789 2.551682 1.467737 0.000000 26 C 5.995421 4.706645 3.006261 2.496648 1.397981 27 C 7.194710 5.963694 4.386976 3.762087 2.412129 28 C 7.392000 6.309639 5.196501 4.245331 2.777747 29 C 6.462264 5.540990 4.960219 3.746746 2.413797 30 C 5.099207 4.161679 3.790620 2.473342 1.398859 31 C 8.770908 7.721786 6.597810 5.672330 4.204766 32 H 6.485652 7.732304 9.824289 9.932233 11.257412 33 H 4.628826 5.315774 6.718757 7.305247 8.755364 34 H 3.938938 4.712839 6.393180 6.729085 8.102423 35 H 5.978744 7.035832 9.120742 8.844972 9.870534 36 H 1.081426 2.083235 4.431853 3.847570 4.909484 37 H 4.806661 3.462389 1.076857 2.234116 2.936229 38 H 6.168684 4.813103 2.697899 2.732698 2.160818 39 H 8.120821 6.843872 5.034390 4.632634 3.390733 40 H 6.946966 6.184113 5.901839 4.611200 3.393354 41 H 4.483997 3.786505 4.069292 2.667804 2.145505 42 H 2.662982 3.838960 6.008032 5.827314 7.023440 43 H 2.824033 3.544710 5.236926 5.449090 6.776335 26 27 28 29 30 26 C 0.000000 27 C 1.381864 0.000000 28 C 2.401637 1.398214 0.000000 29 C 2.790921 2.429596 1.398800 0.000000 30 C 2.416878 2.787456 2.399122 1.380410 0.000000 31 C 3.704987 2.443400 1.427019 2.443202 3.702440 32 H 12.412561 13.646950 13.828852 12.810217 11.492444 33 H 9.617227 10.967876 11.509810 10.810584 9.439542 34 H 9.110730 10.391876 10.760372 9.931169 8.585184 35 H 11.120604 12.140275 12.038849 10.901065 9.760864 36 H 6.226575 7.301129 7.294158 6.215979 4.917854 37 H 2.870946 4.199196 5.243512 5.292309 4.308520 38 H 1.078767 2.122120 3.373134 3.869599 3.401948 39 H 2.138203 1.078828 2.154514 3.407045 3.866274 40 H 3.870045 3.407100 2.155075 1.079138 2.138895 41 H 3.391746 3.866199 3.380397 2.135180 1.078795 42 H 8.205291 9.358680 9.482840 8.488935 7.204175 43 H 7.757248 9.016961 9.397118 8.614815 7.289557 31 32 33 34 35 31 C 0.000000 32 H 15.178289 0.000000 33 H 12.928815 4.158273 0.000000 34 H 12.146599 4.811288 3.384098 0.000000 35 H 13.241436 5.668210 7.004540 4.249588 0.000000 36 H 8.611448 6.605170 5.381078 4.556815 5.786444 37 H 6.571866 10.687672 7.346172 7.146959 10.049927 38 H 4.563365 12.439252 9.354685 9.024044 11.404677 39 H 2.668315 14.541497 11.688672 11.203163 13.106600 40 H 2.667513 13.126719 11.427367 10.438013 11.012032 41 H 4.575327 10.728302 9.000105 8.026925 8.896953 42 H 10.806669 4.590419 3.816869 4.460734 6.168565 43 H 10.774316 5.145207 2.765697 4.353580 7.187223 36 37 38 39 40 36 H 0.000000 37 H 5.505314 0.000000 38 H 6.570894 2.199477 0.000000 39 H 8.293401 4.635558 2.441564 0.000000 40 H 6.545171 6.312750 4.948696 4.298633 0.000000 41 H 4.124550 4.795229 4.292737 4.945026 2.465041 42 H 2.638499 6.973665 8.360116 10.276866 8.841378 43 H 3.378825 6.049649 7.689187 9.820258 9.160446 41 42 43 41 H 0.000000 42 H 6.492273 0.000000 43 H 6.802094 1.774077 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3407220 0.0587722 0.0556638 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.4038411368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2824.3686165037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.89D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.051111 -0.011583 0.009032 Rot= 0.999998 -0.000093 0.000106 -0.002103 Ang= -0.24 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2805 1208. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2470 1718. Error on total polarization charges = 0.01005 SCF Done: E(RPW6B95D3) = -1756.80380036 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000142209 -0.000663242 -0.001321671 2 9 -0.000149187 0.001467446 0.001848239 3 9 0.005115405 0.005825250 -0.003539186 4 8 0.003127378 -0.000137447 -0.000705315 5 1 -0.003580883 0.000927586 -0.001361379 6 7 -0.000612381 -0.000477619 0.001392340 7 7 -0.000803201 0.001137738 0.001220992 8 7 0.000667927 0.001841020 0.001053963 9 7 -0.000600618 -0.001918274 0.001974703 10 7 0.000388572 0.000184338 -0.001511478 11 6 0.000225161 -0.002327898 0.001989351 12 6 0.000989274 0.000347370 -0.003810030 13 6 -0.001331635 -0.000066664 -0.003470971 14 6 -0.002012579 0.003469787 -0.001282524 15 6 0.001564586 0.000597889 0.002254040 16 6 0.000029731 -0.000979357 0.000176610 17 6 -0.000161304 0.001421954 -0.001944030 18 6 0.000834489 -0.002289680 -0.001106110 19 6 -0.001304375 -0.000307943 -0.000416299 20 6 -0.001938894 -0.003182456 -0.001344342 21 6 -0.000244183 -0.002601200 0.006577020 22 6 0.002045451 0.001564165 -0.003480050 23 6 -0.000412282 -0.000576736 0.002234620 24 6 -0.000400911 0.000923156 0.000187062 25 6 0.000122377 -0.000751240 -0.000280643 26 6 -0.000218978 0.002018662 -0.000273992 27 6 0.000109724 0.001327316 -0.001009190 28 6 -0.000182811 0.000953884 0.000361526 29 6 0.000193522 -0.002269669 0.000176194 30 6 0.000244930 -0.000900131 -0.000282063 31 6 -0.000652716 -0.000697956 0.002747483 32 1 -0.000106687 0.000070181 -0.000143888 33 1 -0.000328155 -0.000893122 -0.000144002 34 1 0.000778774 -0.000952757 0.000450608 35 1 -0.000110649 0.000136961 -0.000281712 36 1 -0.001118713 -0.003472318 0.001363970 37 1 -0.000205034 0.000028986 0.000852034 38 1 0.000255172 -0.000838137 -0.000391040 39 1 -0.000199633 0.000087832 0.000856009 40 1 -0.000176782 0.000391332 0.000543572 41 1 0.000277325 -0.000122767 -0.000913407 42 1 -0.000501092 0.002333916 -0.000072542 43 1 0.000526090 -0.000630157 0.000825528 ------------------------------------------------------------------- Cartesian Forces: Max 0.006577020 RMS 0.001650317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014099545 RMS 0.002296246 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.78D-03 DEPred=-1.25D-03 R=-1.43D+00 Trust test=-1.43D+00 RLast= 4.33D-01 DXMaxT set to 2.19D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00787 0.01183 0.01203 0.01215 Eigenvalues --- 0.01447 0.01523 0.01604 0.01644 0.01716 Eigenvalues --- 0.01718 0.01753 0.01842 0.01872 0.01989 Eigenvalues --- 0.02063 0.02111 0.02122 0.02126 0.02183 Eigenvalues --- 0.02191 0.02224 0.02225 0.02226 0.02252 Eigenvalues --- 0.02255 0.02258 0.02266 0.02271 0.02287 Eigenvalues --- 0.02348 0.02361 0.02491 0.02497 0.02551 Eigenvalues --- 0.02586 0.03228 0.04560 0.05502 0.05818 Eigenvalues --- 0.07072 0.07545 0.08898 0.09514 0.12625 Eigenvalues --- 0.15987 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16120 Eigenvalues --- 0.16299 0.16936 0.19349 0.22001 0.22040 Eigenvalues --- 0.22106 0.22977 0.23458 0.23511 0.23668 Eigenvalues --- 0.23818 0.24061 0.24472 0.24862 0.24964 Eigenvalues --- 0.24985 0.24987 0.24998 0.24998 0.25000 Eigenvalues --- 0.26249 0.27826 0.28006 0.28414 0.32736 Eigenvalues --- 0.34652 0.34908 0.35446 0.35498 0.35789 Eigenvalues --- 0.35872 0.35891 0.35945 0.35954 0.35972 Eigenvalues --- 0.36025 0.36295 0.36313 0.36363 0.37968 Eigenvalues --- 0.40116 0.41286 0.42127 0.42492 0.42960 Eigenvalues --- 0.43731 0.44208 0.45005 0.46078 0.46225 Eigenvalues --- 0.46983 0.47172 0.47274 0.47517 0.47992 Eigenvalues --- 0.48926 0.48999 0.52053 0.52277 0.52688 Eigenvalues --- 0.54084 0.54212 0.54497 0.56240 0.57429 Eigenvalues --- 0.60291 0.63931 1.28817 RFO step: Lambda=-1.63999618D-03 EMin= 2.27401737D-03 Quartic linear search produced a step of -0.70980. Iteration 1 RMS(Cart)= 0.10555164 RMS(Int)= 0.00582058 Iteration 2 RMS(Cart)= 0.01050571 RMS(Int)= 0.00006503 Iteration 3 RMS(Cart)= 0.00009099 RMS(Int)= 0.00005160 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33020 0.00156 0.00994 -0.01411 -0.00416 3.32604 R2 3.16048 0.00275 0.02017 -0.02640 -0.00623 3.15425 R3 2.55499 -0.00200 -0.01105 0.01502 0.00397 2.55896 R4 2.59886 0.00325 -0.01625 0.02801 0.01176 2.61062 R5 1.81818 0.00336 0.00446 -0.00360 0.00086 1.81904 R6 2.65648 -0.00059 0.00730 -0.01428 -0.00698 2.64949 R7 2.56627 -0.00074 -0.00023 -0.00066 -0.00087 2.56540 R8 2.49552 -0.00292 -0.00456 0.00189 -0.00267 2.49285 R9 2.55470 -0.00154 0.00147 -0.00593 -0.00447 2.55024 R10 2.48896 0.00030 -0.00074 0.00118 0.00045 2.48941 R11 2.53512 0.00209 0.00414 -0.00245 0.00168 2.53679 R12 2.72377 -0.00145 -0.00395 0.00373 -0.00021 2.72356 R13 2.53105 0.00166 -0.00593 0.01150 0.00557 2.53663 R14 2.52033 0.00007 0.00845 -0.01260 -0.00416 2.51617 R15 2.19131 -0.00141 -0.00073 0.00038 -0.00035 2.19096 R16 2.03525 0.00014 0.00062 -0.00125 -0.00063 2.03462 R17 2.03132 0.00075 0.00162 -0.00159 0.00003 2.03135 R18 2.92224 -0.00081 -0.00393 0.00672 0.00279 2.92503 R19 2.04405 0.00204 0.00267 -0.00272 -0.00004 2.04401 R20 2.05268 0.00114 0.00237 -0.00096 0.00141 2.05409 R21 2.95465 0.00076 0.00345 -0.00815 -0.00470 2.94994 R22 2.77277 0.00509 0.00013 0.00408 0.00421 2.77698 R23 2.63166 0.00123 0.00085 0.00121 0.00212 2.63379 R24 2.62988 0.00357 0.00016 0.00013 0.00024 2.63012 R25 2.61127 0.00039 0.00163 -0.00235 -0.00062 2.61064 R26 2.03792 0.00094 0.00114 -0.00094 0.00020 2.03812 R27 2.63515 -0.00357 0.00349 -0.01138 -0.00786 2.62729 R28 2.61997 -0.00068 -0.01718 0.02612 0.00889 2.62887 R29 2.05197 0.00031 -0.00117 0.00226 0.00109 2.05305 R30 2.58224 0.00152 -0.00841 0.01510 0.00660 2.58883 R31 2.60158 0.00089 0.00714 -0.01001 -0.00287 2.59871 R32 2.04360 -0.00335 -0.00084 -0.00098 -0.00183 2.04177 R33 2.65371 -0.00029 -0.01350 0.02042 0.00692 2.66063 R34 2.03496 0.00049 0.00033 0.00047 0.00080 2.03576 R35 2.77362 -0.00022 0.00049 -0.00106 -0.00057 2.77306 R36 2.64180 -0.00073 -0.00069 0.00000 -0.00068 2.64112 R37 2.64346 -0.00122 -0.00053 -0.00154 -0.00207 2.64139 R38 2.61134 0.00087 -0.00045 0.00249 0.00204 2.61338 R39 2.03857 0.00090 0.00225 -0.00181 0.00044 2.03902 R40 2.64224 -0.00105 -0.00009 -0.00180 -0.00189 2.64035 R41 2.03869 0.00062 0.00152 -0.00115 0.00036 2.03905 R42 2.64335 -0.00055 -0.00082 0.00023 -0.00059 2.64276 R43 2.69668 0.00100 0.00049 0.00116 0.00165 2.69833 R44 2.60860 0.00121 0.00078 0.00093 0.00171 2.61031 R45 2.03927 0.00048 0.00145 -0.00138 0.00006 2.03934 R46 2.03863 0.00066 0.00109 -0.00028 0.00081 2.03943 A1 1.55017 0.00125 -0.00088 0.00578 0.00490 1.55506 A2 1.92477 -0.00291 -0.01405 0.00988 -0.00418 1.92059 A3 1.79012 -0.00072 0.00177 -0.01116 -0.00939 1.78073 A4 1.78734 -0.00153 0.00159 -0.01296 -0.01137 1.77596 A5 1.91685 0.00021 -0.00313 0.00888 0.00577 1.92262 A6 2.11225 -0.00104 -0.00378 -0.00144 -0.00516 2.10709 A7 2.24748 0.00081 0.00481 -0.00447 0.00041 2.24789 A8 1.95008 0.00221 0.00301 0.00204 0.00502 1.95510 A9 2.00709 0.00169 -0.00111 0.01421 0.01311 2.02021 A10 2.15255 -0.00086 0.00016 -0.00632 -0.00616 2.14640 A11 2.12345 -0.00083 0.00100 -0.00796 -0.00696 2.11649 A12 1.92325 0.00035 0.00084 0.00105 0.00187 1.92511 A13 2.22322 -0.00071 -0.00143 -0.00269 -0.00410 2.21912 A14 2.13666 0.00036 0.00062 0.00159 0.00223 2.13889 A15 1.92823 0.00057 0.00309 -0.00119 0.00188 1.93011 A16 1.88134 0.00003 0.00046 -0.00759 -0.00714 1.87419 A17 1.91498 -0.00011 0.00150 0.00050 0.00198 1.91696 A18 1.93531 -0.00103 -0.00388 0.00053 -0.00335 1.93196 A19 1.88713 0.00012 -0.00233 0.00710 0.00476 1.89189 A20 1.91703 0.00043 0.00122 0.00064 0.00188 1.91890 A21 1.82947 0.00449 -0.00003 0.00143 0.00148 1.83095 A22 1.96354 -0.00405 -0.01322 0.00899 -0.00413 1.95941 A23 1.96953 -0.00525 -0.00363 -0.01246 -0.01607 1.95346 A24 1.92354 -0.00525 -0.00701 0.00845 0.00155 1.92509 A25 1.94353 -0.00019 0.01628 -0.01686 -0.00068 1.94285 A26 1.83663 0.00970 0.00724 0.01018 0.01741 1.85404 A27 2.09119 -0.01184 -0.00186 -0.00724 -0.00901 2.08218 A28 2.12669 0.01410 -0.00734 0.02354 0.01628 2.14298 A29 2.06342 -0.00234 0.00758 -0.01535 -0.00763 2.05579 A30 2.06304 0.00210 0.00841 -0.01015 -0.00153 2.06151 A31 2.13749 -0.00193 -0.00413 0.00648 0.00231 2.13980 A32 2.08162 -0.00015 -0.00514 0.00482 -0.00037 2.08125 A33 2.05803 0.00077 0.00543 -0.00576 -0.00041 2.05762 A34 2.09316 -0.00095 -0.00022 -0.00229 -0.00258 2.09058 A35 2.13147 0.00016 -0.00561 0.00793 0.00246 2.13394 A36 2.09162 -0.00044 -0.02342 0.03537 0.01196 2.10358 A37 2.05247 0.00021 0.01324 -0.02055 -0.00726 2.04520 A38 2.13842 0.00024 0.00961 -0.01436 -0.00469 2.13373 A39 2.04442 0.00230 0.04932 -0.07273 -0.02363 2.02078 A40 2.03403 0.00687 0.01688 -0.02070 -0.00376 2.03027 A41 2.08129 -0.00511 0.02002 -0.03607 -0.01598 2.06531 A42 2.16772 -0.00184 -0.03773 0.05666 0.01879 2.18652 A43 2.22945 -0.00298 0.00126 -0.00848 -0.00721 2.22223 A44 2.04040 0.00347 0.00315 -0.00005 0.00311 2.04351 A45 2.01333 -0.00048 -0.00446 0.00854 0.00408 2.01741 A46 1.97601 -0.00257 -0.00293 -0.00269 -0.00563 1.97039 A47 2.18977 0.00120 0.00065 -0.00035 0.00031 2.19008 A48 2.11543 0.00138 0.00261 0.00295 0.00557 2.12100 A49 1.95625 -0.00094 -0.00387 0.00304 -0.00086 1.95539 A50 2.09390 0.00121 0.00362 -0.00118 0.00243 2.09633 A51 2.23302 -0.00027 0.00019 -0.00176 -0.00158 2.23144 A52 1.99226 0.00005 0.00465 -0.00818 -0.00357 1.98869 A53 2.10315 -0.00020 -0.00655 0.00981 0.00326 2.10641 A54 2.18772 0.00015 0.00193 -0.00174 0.00021 2.18792 A55 2.11500 0.00131 0.00315 -0.00006 0.00309 2.11808 A56 2.08129 -0.00059 0.00042 -0.00306 -0.00264 2.07864 A57 2.08690 -0.00072 -0.00356 0.00312 -0.00044 2.08646 A58 2.10118 0.00055 0.00241 -0.00218 0.00024 2.10142 A59 2.11092 -0.00059 -0.00371 0.00354 -0.00017 2.11075 A60 2.07108 0.00004 0.00129 -0.00135 -0.00007 2.07101 A61 2.08580 0.00057 0.00220 -0.00163 0.00056 2.08636 A62 2.09738 0.00035 0.00192 -0.00082 0.00109 2.09847 A63 2.10000 -0.00092 -0.00412 0.00246 -0.00166 2.09835 A64 2.10490 -0.00137 -0.00524 0.00392 -0.00133 2.10357 A65 2.08964 0.00021 0.00141 -0.00059 0.00082 2.09046 A66 2.08865 0.00116 0.00383 -0.00333 0.00050 2.08915 A67 2.08328 0.00101 0.00376 -0.00264 0.00112 2.08440 A68 2.09963 -0.00101 -0.00435 0.00278 -0.00156 2.09807 A69 2.10028 0.00000 0.00058 -0.00014 0.00044 2.10072 A70 2.10431 -0.00004 0.00042 -0.00058 -0.00016 2.10416 A71 2.08429 -0.00069 -0.00460 0.00404 -0.00057 2.08372 A72 2.09458 0.00073 0.00418 -0.00346 0.00072 2.09530 A73 3.12481 0.00153 0.01475 -0.01527 -0.00052 3.12429 A74 3.14061 0.00005 0.00062 -0.00078 -0.00015 3.14045 D1 -0.00147 -0.00018 -0.00557 0.01746 0.01189 0.01042 D2 3.07308 0.00011 0.00045 0.01616 0.01660 3.08968 D3 -0.00106 0.00014 0.00440 -0.01795 -0.01358 -0.01464 D4 3.13560 0.00009 -0.00216 0.00065 -0.00151 3.13410 D5 -2.88607 0.00256 0.00778 -0.00306 0.00476 -2.88132 D6 -0.79579 -0.00316 -0.00763 0.01294 0.00532 -0.79047 D7 1.27919 0.00283 -0.01007 0.02371 0.01360 1.29280 D8 0.00643 -0.00024 -0.00364 0.00860 0.00497 0.01139 D9 3.13413 0.00011 0.00069 0.00339 0.00408 3.13821 D10 -0.01308 0.00016 0.00084 -0.00321 -0.00234 -0.01542 D11 3.13992 -0.00017 -0.00441 0.00291 -0.00147 3.13845 D12 -0.01087 -0.00012 -0.00391 0.00737 0.00343 -0.00744 D13 -3.03951 -0.00002 0.01185 -0.01773 -0.00579 -3.04531 D14 0.00267 0.00024 0.00476 -0.01005 -0.00529 -0.00262 D15 -3.12529 -0.00011 0.00052 -0.00494 -0.00442 -3.12971 D16 0.01587 -0.00001 0.00197 -0.00251 -0.00055 0.01532 D17 -3.13647 0.00029 0.00690 -0.00830 -0.00142 -3.13789 D18 3.03326 -0.00027 -0.01630 0.02545 0.00921 3.04246 D19 -0.11908 0.00002 -0.01137 0.01966 0.00834 -0.11074 D20 1.76825 -0.00063 -0.01793 0.01578 -0.00216 1.76609 D21 -0.34883 0.00027 -0.01534 0.02065 0.00530 -0.34353 D22 -2.43590 -0.00020 -0.01795 0.02411 0.00615 -2.42975 D23 -1.23693 -0.00044 0.00198 -0.01552 -0.01354 -1.25046 D24 2.92917 0.00047 0.00457 -0.01065 -0.00607 2.92310 D25 0.84210 -0.00000 0.00196 -0.00719 -0.00522 0.83688 D26 0.00369 0.00018 0.00515 -0.01175 -0.00658 -0.00290 D27 -3.07406 -0.00010 -0.00051 -0.01037 -0.01088 -3.08494 D28 -0.00455 -0.00007 -0.00178 -0.00214 -0.00390 -0.00846 D29 -3.13472 -0.00016 -0.00494 0.00820 0.00326 -3.13146 D30 1.24137 -0.00047 -0.02908 0.05806 0.02902 1.27038 D31 -0.87544 0.00449 -0.00976 0.04199 0.03224 -0.84320 D32 -2.90689 -0.00411 -0.02423 0.03442 0.01015 -2.89674 D33 -2.95706 -0.00073 -0.02900 0.04814 0.01917 -2.93789 D34 1.20932 0.00423 -0.00968 0.03207 0.02240 1.23171 D35 -0.82213 -0.00437 -0.02416 0.02449 0.00031 -0.82183 D36 -0.85447 -0.00075 -0.03129 0.05375 0.02247 -0.83199 D37 -2.97128 0.00421 -0.01197 0.03768 0.02570 -2.94558 D38 1.28046 -0.00439 -0.02645 0.03010 0.00361 1.28407 D39 -0.18469 0.00286 0.09918 0.05822 0.15740 -0.02728 D40 3.02385 0.00453 0.12199 0.04177 0.16389 -3.09544 D41 1.85014 0.00256 0.08680 0.07105 0.15769 2.00783 D42 -1.22451 0.00423 0.10961 0.05460 0.16418 -1.06033 D43 -2.33586 0.00523 0.10670 0.06140 0.16806 -2.16780 D44 0.87268 0.00689 0.12951 0.04495 0.17455 1.04723 D45 0.09561 0.00144 0.00506 -0.01260 -0.00747 0.08814 D46 -3.04190 0.00138 0.01174 -0.01502 -0.00324 -3.04513 D47 -1.95630 -0.00067 -0.00362 0.00528 0.00159 -1.95471 D48 1.18938 -0.00073 0.00306 0.00286 0.00583 1.19520 D49 2.24295 -0.00013 -0.00858 -0.00200 -0.01054 2.23241 D50 -0.89456 -0.00018 -0.00191 -0.00442 -0.00631 -0.90086 D51 -3.09862 -0.00022 0.01323 -0.01159 0.00162 -3.09700 D52 -0.00619 0.00048 -0.00336 0.01600 0.01262 0.00643 D53 -0.02157 -0.00117 -0.00958 0.00574 -0.00362 -0.02519 D54 3.07086 -0.00048 -0.02618 0.03333 0.00737 3.07824 D55 0.02883 0.00385 0.01491 0.01083 0.02586 0.05469 D56 -3.13079 -0.00125 -0.01081 0.00359 -0.00718 -3.13797 D57 -3.04684 0.00585 0.03787 -0.00563 0.03233 -3.01452 D58 0.07672 0.00075 0.01215 -0.01287 -0.00071 0.07601 D59 3.11537 0.00113 0.00739 0.01466 0.02211 3.13748 D60 -0.06078 0.00051 -0.00366 0.01093 0.00737 -0.05341 D61 0.02132 0.00051 0.02342 -0.01209 0.01142 0.03274 D62 3.12836 -0.00010 0.01237 -0.01582 -0.00332 3.12504 D63 -3.08353 -0.00017 -0.00032 -0.01976 -0.01998 -3.10351 D64 0.09660 -0.00057 0.01247 -0.03252 -0.02000 0.07659 D65 0.09330 0.00042 0.01080 -0.01589 -0.00501 0.08828 D66 -3.00976 0.00002 0.02358 -0.02866 -0.00504 -3.01480 D67 -0.03912 -0.00074 -0.00729 0.00728 0.00005 -0.03908 D68 3.06196 -0.00032 -0.02067 0.02063 0.00004 3.06200 D69 3.07779 -0.00502 -0.03050 -0.00073 -0.03103 3.04676 D70 -0.04531 0.00009 -0.00397 0.00651 0.00248 -0.04283 D71 0.10305 -0.00037 -0.00547 0.00371 -0.00175 0.10130 D72 -3.11060 -0.00020 0.00082 0.00210 0.00293 -3.10767 D73 -3.04258 -0.00031 -0.01200 0.00609 -0.00593 -3.04851 D74 0.02696 -0.00014 -0.00571 0.00447 -0.00125 0.02571 D75 0.00346 -0.00008 -0.00257 0.01575 0.01317 0.01663 D76 3.13298 0.00001 0.00073 0.00492 0.00564 3.13862 D77 -3.13272 -0.00002 0.00461 -0.00468 -0.00007 -3.13279 D78 -0.00320 0.00006 0.00791 -0.01551 -0.00760 -0.01080 D79 -3.06301 0.00005 0.00774 -0.01625 -0.00850 -3.07151 D80 0.07989 -0.00001 0.00639 -0.01430 -0.00790 0.07199 D81 0.09137 -0.00005 0.00420 -0.00466 -0.00046 0.09091 D82 -3.04891 -0.00010 0.00285 -0.00271 0.00014 -3.04877 D83 -3.13873 -0.00004 -0.00023 0.00066 0.00043 -3.13830 D84 0.00789 0.00000 0.00147 -0.00128 0.00019 0.00807 D85 0.00155 0.00001 0.00112 -0.00130 -0.00018 0.00137 D86 -3.13502 0.00005 0.00282 -0.00324 -0.00042 -3.13544 D87 3.13941 0.00003 0.00015 -0.00106 -0.00091 3.13850 D88 -0.00037 0.00001 -0.00062 0.00045 -0.00018 -0.00055 D89 -0.00090 -0.00003 -0.00118 0.00086 -0.00032 -0.00122 D90 -3.14068 -0.00004 -0.00195 0.00237 0.00041 -3.14027 D91 -0.00105 0.00001 -0.00028 0.00076 0.00048 -0.00056 D92 -3.14112 0.00002 0.00053 -0.00046 0.00006 -3.14106 D93 3.13563 -0.00003 -0.00196 0.00268 0.00072 3.13635 D94 -0.00444 -0.00002 -0.00116 0.00145 0.00030 -0.00415 D95 -0.00011 -0.00001 -0.00052 0.00022 -0.00030 -0.00041 D96 3.14143 0.00001 0.00019 -0.00042 -0.00023 3.14120 D97 3.13997 -0.00003 -0.00132 0.00145 0.00012 3.14009 D98 -0.00168 -0.00001 -0.00061 0.00081 0.00020 -0.00148 D99 0.00075 0.00000 0.00047 -0.00066 -0.00019 0.00056 D100 3.14105 0.00002 0.00071 -0.00073 -0.00003 3.14103 D101 -3.14079 -0.00002 -0.00025 -0.00002 -0.00027 -3.14105 D102 -0.00049 -0.00000 -0.00001 -0.00009 -0.00010 -0.00058 D103 -0.00024 0.00002 0.00039 0.00011 0.00050 0.00026 D104 3.13953 0.00003 0.00117 -0.00140 -0.00024 3.13930 D105 -3.14054 0.00000 0.00015 0.00018 0.00034 -3.14020 D106 -0.00077 0.00001 0.00093 -0.00133 -0.00040 -0.00117 Item Value Threshold Converged? Maximum Force 0.014100 0.000002 NO RMS Force 0.002296 0.000001 NO Maximum Displacement 0.666932 0.000006 NO RMS Displacement 0.110011 0.000004 NO Predicted change in Energy=-1.379178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234355 5.350414 7.764269 2 9 0 -0.288846 7.327474 1.515321 3 9 0 3.081431 10.084499 4.747898 4 8 0 2.759446 5.881706 5.112468 5 1 0 1.818090 5.685115 5.070167 6 7 0 4.867831 6.302842 1.487420 7 7 0 4.855711 8.276032 2.600322 8 7 0 4.711334 7.240734 3.453864 9 7 0 1.924398 7.725187 8.765426 10 7 0 -0.156048 9.154456 15.919644 11 6 0 4.942589 7.657520 1.440460 12 6 0 4.709360 6.080834 2.778069 13 6 0 4.458635 7.470435 4.854066 14 6 0 2.958363 7.268085 5.176730 15 6 0 2.074173 8.040796 4.148150 16 6 0 1.243967 7.324039 3.288191 17 6 0 0.512579 8.028780 2.351741 18 6 0 0.533203 9.417361 2.285697 19 6 0 1.383770 10.151238 3.106197 20 6 0 2.136913 9.421932 3.988044 21 6 0 2.618559 7.810433 6.499554 22 6 0 2.248375 7.104512 7.620160 23 6 0 1.774951 5.511602 9.360846 24 6 0 1.663978 6.861607 9.744867 25 6 0 1.276465 7.336081 11.078315 26 6 0 1.080610 6.446473 12.138305 27 6 0 0.711752 6.914944 13.386105 28 6 0 0.535942 8.287076 13.582460 29 6 0 0.730449 9.186062 12.529011 30 6 0 1.098603 8.706693 11.286958 31 6 0 0.154670 8.776212 14.868640 32 1 0 5.078235 8.205571 0.523691 33 1 0 4.602401 5.128245 3.264519 34 1 0 1.179914 6.247555 3.305453 35 1 0 -0.162993 9.891989 1.599867 36 1 0 2.653153 8.884182 6.614705 37 1 0 1.608032 4.636265 9.966198 38 1 0 1.217248 5.384645 12.003792 39 1 0 0.561741 6.225744 14.202674 40 1 0 0.592751 10.244804 12.686223 41 1 0 1.249307 9.391260 10.466362 42 1 0 4.763857 8.484226 5.075468 43 1 0 5.035745 6.770347 5.452683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.023151 0.000000 3 F 5.676935 5.423053 0.000000 4 O 2.755002 4.931713 4.230845 0.000000 5 H 2.746540 4.446735 4.588515 0.962594 0.000000 6 N 6.873220 5.257563 5.303100 4.214691 4.745375 7 N 6.488228 5.342608 3.321251 4.054381 4.694692 8 N 5.318676 5.363513 3.523933 2.899619 3.661044 9 N 2.595754 7.590827 4.800585 4.176102 4.222338 10 N 9.311010 14.520331 11.668511 11.662163 11.560480 11 C 7.255882 5.242371 4.504807 4.626367 5.179542 12 C 5.614387 5.303839 4.749706 3.048153 3.710761 13 C 4.232161 5.805707 2.956567 2.340528 3.194768 14 C 3.301061 4.894263 2.851531 1.402050 1.953810 15 C 4.510003 3.608943 2.356053 2.461946 2.542622 16 C 4.991126 2.343628 3.623142 2.775786 2.488198 17 C 6.279618 1.354146 4.070202 4.156915 3.819288 18 C 7.031978 2.374209 3.605686 5.044566 4.830514 19 C 6.743073 3.647215 2.362560 4.913910 4.898170 20 C 5.553974 4.047891 1.381480 3.766308 3.903388 21 C 2.792635 5.790409 2.907563 2.379884 2.683445 22 C 1.760064 6.614851 4.221871 2.836365 2.949966 23 C 1.669160 8.313177 6.625524 4.376634 4.294403 24 C 2.555740 8.470890 6.112766 4.859977 4.822936 25 C 3.980368 9.690259 7.133434 6.317101 6.254349 26 C 4.654532 10.747062 8.476829 7.245676 7.147175 27 C 6.030848 11.920021 9.501583 8.585668 8.478873 28 C 6.734979 12.133299 9.368016 9.081329 8.992955 29 C 6.298945 11.215823 8.178021 8.369032 8.311074 30 C 4.996387 9.965548 6.970599 6.990227 6.949538 31 C 8.156793 13.438998 10.616353 10.504566 10.408262 32 H 8.286467 5.528105 5.036022 5.642163 6.136097 33 H 5.089670 5.640975 5.392422 2.716450 3.364945 34 H 4.668805 2.555005 4.518689 2.427771 1.959036 35 H 8.023281 2.568993 4.524759 6.079588 5.802195 36 H 3.739573 6.089533 2.260343 3.358998 3.649240 37 H 2.398079 9.069624 7.686664 5.141553 5.011520 38 H 4.359959 10.772693 8.843744 7.079251 6.966093 39 H 6.709464 12.763472 10.518156 9.358424 9.234358 40 H 7.132710 11.579165 8.320831 9.005162 8.960833 41 H 4.959846 9.313767 6.044674 6.577360 6.570993 42 H 4.842397 6.288285 2.344938 3.285139 4.063569 43 H 3.899670 6.645637 3.911479 2.467178 3.417214 6 7 8 9 10 6 N 0.000000 7 N 2.265431 0.000000 8 N 2.184271 1.349527 0.000000 9 N 7.978487 6.848689 6.017840 0.000000 10 N 15.545423 14.258110 13.518484 7.586428 0.000000 11 C 1.357551 1.317340 2.069055 7.922701 15.423479 12 C 1.319158 2.207240 1.342412 6.805024 14.346439 13 C 3.586785 2.426113 1.441244 4.667547 12.106949 14 C 4.264831 3.354664 2.458033 3.762548 11.343198 15 C 4.231370 3.191874 2.841962 4.630474 12.032548 16 C 4.173489 3.797914 3.472322 5.533897 12.839941 17 C 4.763836 4.357261 4.411942 6.574250 13.630928 18 C 5.396895 4.481707 4.853771 6.840012 13.653889 19 C 5.437764 3.978277 4.434478 6.181009 12.944073 20 C 4.841462 3.260479 3.416228 5.074198 12.152872 21 C 5.696802 4.519475 3.739050 2.371350 9.911757 22 C 6.716750 5.776629 4.841771 1.342324 8.880594 23 C 8.496047 7.927033 6.819434 2.297133 7.747062 24 C 8.874815 7.951874 7.000488 1.331500 6.833558 25 C 10.293239 9.250453 8.362993 2.433243 5.366288 26 C 11.305088 10.419779 9.446296 3.704510 4.812590 27 C 12.618494 11.634350 10.712246 4.845377 3.491033 28 C 12.999710 11.801182 11.005325 5.044536 2.587204 29 C 12.138683 10.790033 10.099012 4.210016 3.504749 30 C 10.771097 9.474121 8.749755 2.829030 4.820417 31 C 14.400990 13.147684 12.386201 6.440947 1.159407 32 H 2.143226 2.089707 3.106677 8.837627 16.289060 33 H 2.146675 3.227056 2.123753 6.646487 14.106927 34 H 4.112060 4.257161 3.671425 5.705170 13.013557 35 H 6.180923 5.366528 5.850259 7.771582 14.338760 36 H 6.152818 4.619132 4.114358 2.549501 9.723505 37 H 9.235445 8.834674 7.669695 3.329171 7.679164 38 H 11.169778 10.489223 9.420985 4.057734 5.606363 39 H 13.424829 12.540193 11.566600 5.802484 3.469952 40 H 12.618580 11.125389 10.546260 4.847102 3.493504 41 H 10.161371 8.724934 8.110827 2.474819 5.636434 42 H 4.200397 2.485584 2.044169 4.717464 11.926895 43 H 3.996257 3.230398 2.078890 4.643971 11.924595 11 12 13 14 15 11 C 0.000000 12 C 2.080753 0.000000 13 C 3.452814 2.510701 0.000000 14 C 4.248356 3.198301 1.547861 0.000000 15 C 3.963117 3.558480 2.551330 1.561042 0.000000 16 C 4.147906 3.716817 3.578755 2.551248 1.393740 17 C 4.537979 4.646420 4.705819 3.813276 2.380295 18 C 4.822256 5.367972 5.078981 4.342678 2.781771 19 C 4.653871 5.266442 4.438079 3.883172 2.452813 20 C 4.180329 4.386850 3.154160 2.593609 1.391800 21 C 5.569465 4.605694 2.491808 1.469514 2.424567 22 C 6.764119 5.527224 3.559553 2.549742 3.600254 23 C 8.796102 7.229642 5.599129 4.689619 5.801600 24 C 8.963590 7.643313 5.665749 4.765347 5.734282 25 C 10.316590 9.069426 6.991818 6.136946 7.011430 26 C 11.437893 10.045672 8.094422 7.257032 8.208021 27 C 12.694481 11.366927 9.335062 8.518556 9.405507 28 C 12.932248 11.790665 9.604128 8.806972 9.562062 29 C 11.959705 10.979756 8.703305 7.918224 8.564816 30 C 10.622171 9.609052 7.362081 6.546997 7.235865 31 C 14.300058 13.198187 10.978198 10.201384 10.915779 32 H 1.076673 3.119743 4.435818 5.198414 4.710439 33 H 3.136902 1.074942 2.834287 3.307315 3.956727 34 H 4.429890 3.572523 3.826702 2.775976 2.173833 35 H 5.575413 6.297054 6.149242 5.424176 3.863363 36 H 5.789562 5.177501 2.891071 2.184649 2.670283 37 H 9.640304 7.960792 6.503256 5.629287 6.757056 38 H 11.429266 9.889059 8.122542 7.292983 8.336700 39 H 13.568932 12.155053 10.204484 9.396698 10.328374 40 H 12.332166 11.508980 9.164325 8.417211 8.941530 41 H 9.905206 9.057634 6.744421 5.950542 6.513368 42 H 3.732113 3.325252 1.081643 2.179234 2.879400 43 H 4.110194 2.781279 1.086979 2.153930 3.476602 16 17 18 19 20 16 C 0.000000 17 C 1.381494 0.000000 18 C 2.427380 1.390304 0.000000 19 C 2.836498 2.415162 1.391136 0.000000 20 C 2.385016 2.693848 2.338780 1.369951 0.000000 21 C 3.526888 4.656950 4.968653 4.303364 3.022680 22 C 4.452301 5.623477 6.061978 5.514158 4.309887 23 C 6.359561 7.553630 8.176468 7.797428 6.654976 24 C 6.486827 7.572736 7.965535 7.414319 6.318223 25 C 7.790201 8.787288 9.066106 8.455252 7.440637 26 C 8.895017 9.929913 10.305324 9.767095 8.740473 27 C 10.120202 11.092226 11.380379 10.798227 9.830545 28 C 10.363432 11.233713 11.353167 10.674549 9.793050 29 C 9.440529 10.245174 10.247823 9.494620 8.659209 30 C 8.118691 8.980038 9.046956 8.312212 7.407010 31 C 11.721867 12.544302 12.604951 11.906151 11.078520 32 H 4.808447 4.921202 5.022988 4.909586 4.704535 33 H 4.012624 5.096362 5.992744 5.967840 5.003785 34 H 1.078526 2.127831 3.392021 3.914078 3.385033 35 H 3.379991 2.119732 1.086428 2.174561 3.348718 36 H 3.935168 4.846300 4.849616 3.940354 2.730389 37 H 7.207805 8.407682 9.110666 8.804819 7.675978 38 H 8.928811 10.032452 10.543817 10.095312 9.022066 39 H 10.990797 11.987408 12.337000 11.799027 10.818292 40 H 9.862959 10.569706 10.433558 9.613082 8.872422 41 H 7.469911 8.261125 8.211989 7.400518 6.538913 42 H 4.114610 5.069465 5.152862 4.252287 2.993763 43 H 4.401044 5.626591 6.108140 5.502123 4.192768 21 22 23 24 25 21 C 0.000000 22 C 1.375179 0.000000 23 C 3.766071 2.406550 0.000000 24 C 3.513339 2.216958 1.407942 0.000000 25 C 4.794921 3.599593 2.554782 1.467438 0.000000 26 C 6.001764 4.712783 3.011705 2.498239 1.397619 27 C 7.201555 5.970199 4.393458 3.764066 2.412914 28 C 7.398110 6.315054 5.201964 4.246357 2.779120 29 C 6.466194 5.543805 4.962853 3.745133 2.413521 30 C 5.102232 4.163456 3.791565 2.470230 1.397764 31 C 8.777532 7.727784 6.604452 5.674220 4.207014 32 H 6.474340 7.718828 9.811445 9.924388 11.252091 33 H 4.647065 5.330917 6.731020 7.323509 8.774496 34 H 3.835958 4.526884 6.128905 6.486712 7.849305 35 H 6.006400 7.058941 9.120100 8.880432 9.921980 36 H 1.080459 2.083749 4.436984 3.855800 4.920945 37 H 4.807715 3.464993 1.077278 2.237021 2.938664 38 H 6.176144 4.820518 2.704129 2.735640 2.160583 39 H 8.128947 6.851748 5.042338 4.635870 3.391946 40 H 6.950174 6.186074 5.904145 4.609243 3.393155 41 H 4.484353 3.785264 4.068196 2.663016 2.144525 42 H 2.661639 3.834934 6.011199 5.834846 7.036641 43 H 2.832051 3.546696 5.243182 5.458936 6.789696 26 27 28 29 30 26 C 0.000000 27 C 1.382942 0.000000 28 C 2.402096 1.397215 0.000000 29 C 2.789374 2.427537 1.398486 0.000000 30 C 2.415308 2.786833 2.400416 1.381314 0.000000 31 C 3.706721 2.443884 1.427894 2.444046 3.704631 32 H 12.408653 13.644544 13.826442 12.805948 11.486361 33 H 9.637676 10.989811 11.531444 10.829991 9.457347 34 H 8.835649 10.113562 10.497200 9.690762 8.352149 35 H 11.156917 12.187838 12.109781 10.988302 9.840543 36 H 6.239028 7.314288 7.306760 6.226311 4.927279 37 H 2.876296 4.206122 5.249300 5.295169 4.309561 38 H 1.079000 2.123236 3.373496 3.868281 3.400578 39 H 2.139992 1.079020 2.152770 3.404863 3.865842 40 H 3.868531 3.404697 2.153873 1.079171 2.140003 41 H 3.390520 3.866007 3.382038 2.136783 1.079222 42 H 8.222068 9.378107 9.501739 8.503897 7.215690 43 H 7.774672 9.036427 9.414986 8.628191 7.299951 31 32 33 34 35 31 C 0.000000 32 H 15.177110 0.000000 33 H 12.951663 4.148312 0.000000 34 H 11.880762 5.173870 3.601104 0.000000 35 H 13.319392 5.610047 6.940699 4.241972 0.000000 36 H 8.624472 6.591053 5.397256 4.480332 5.839088 37 H 6.579161 10.674417 7.356683 6.866226 10.037662 38 H 4.564992 12.436139 9.375494 8.741116 11.422035 39 H 2.667229 14.540736 11.712158 10.914762 13.145240 40 H 2.666762 13.122698 11.446613 10.213794 11.117685 41 H 4.577834 10.720226 9.015713 7.820890 8.992222 42 H 10.827561 4.571121 3.816832 4.580425 6.191563 43 H 10.793916 5.133872 2.769900 4.444249 7.184409 36 37 38 39 40 36 H 0.000000 37 H 5.510860 0.000000 38 H 6.584136 2.205578 0.000000 39 H 8.307742 4.644233 2.443812 0.000000 40 H 6.554379 6.315460 4.947408 4.295745 0.000000 41 H 4.130760 4.794667 4.291583 4.945025 2.467262 42 H 2.642780 6.977483 8.377799 10.298758 8.855583 43 H 3.390477 6.056016 7.708315 9.842542 9.172575 41 42 43 41 H 0.000000 42 H 6.498962 0.000000 43 H 6.807590 1.775837 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3340255 0.0584216 0.0558278 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.9505333919 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.9153471605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.87D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.053686 -0.028895 0.019083 Rot= 0.999997 0.000545 -0.000459 -0.002330 Ang= 0.28 deg. B after Tr= 0.003716 -0.017589 0.010003 Rot= 1.000000 0.000641 -0.000547 -0.000252 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1199 778. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2773 1226. Error on total polarization charges = 0.01006 SCF Done: E(RPW6B95D3) = -1756.80553681 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000552405 -0.002571389 -0.002502730 2 9 0.001646140 0.002160544 0.001640189 3 9 -0.000969620 -0.003149212 0.001317083 4 8 0.002413360 -0.003199813 -0.001848918 5 1 -0.002318887 0.000381797 -0.000779867 6 7 -0.001221183 0.002335574 0.002620092 7 7 -0.001054953 -0.002883295 -0.001823275 8 7 0.000053976 -0.000881147 0.005659342 9 7 -0.000112119 -0.000302305 -0.000269166 10 7 0.000327059 0.000320672 -0.001220784 11 6 0.001750401 0.001794040 -0.004182350 12 6 0.000745131 -0.000401178 -0.001042576 13 6 -0.000560524 0.000403527 -0.002499959 14 6 0.001481725 0.004287878 -0.001244203 15 6 -0.000345298 -0.001545313 0.000452655 16 6 -0.000679542 0.000320366 0.000987630 17 6 -0.001558854 -0.002495569 -0.001359157 18 6 -0.000170419 0.003648748 -0.000720192 19 6 -0.001798290 -0.008034265 -0.000986689 20 6 0.004043202 0.004936698 0.002659345 21 6 -0.000177890 0.001970537 0.000001700 22 6 0.000708268 0.002830784 0.001136000 23 6 0.000374071 0.001324184 0.004282318 24 6 -0.000972440 -0.001774761 -0.001018677 25 6 0.000259543 -0.000766768 -0.000525332 26 6 -0.000324059 0.001607972 0.000509336 27 6 0.000328306 0.000251479 -0.001446395 28 6 -0.000251107 0.001528718 0.000534755 29 6 0.000345018 -0.001863731 -0.000561448 30 6 -0.000147691 0.000466468 0.000531725 31 6 -0.000463203 -0.001078355 0.001890352 32 1 0.000121063 0.000243665 -0.000637953 33 1 -0.000440727 -0.000692237 0.000521211 34 1 0.000155608 -0.000388716 -0.000955032 35 1 -0.000035464 0.000151789 -0.000020900 36 1 -0.000172746 0.000920215 -0.000385614 37 1 -0.000144721 0.000091650 0.000541612 38 1 0.000225891 -0.000701587 -0.000322305 39 1 -0.000127308 -0.000040007 0.000589194 40 1 -0.000133808 0.000408969 0.000382084 41 1 0.000219578 -0.000192058 -0.000570990 42 1 -0.000126278 0.001188045 0.000116733 43 1 -0.000338805 -0.000612613 0.000551153 ------------------------------------------------------------------- Cartesian Forces: Max 0.008034265 RMS 0.001733104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006841102 RMS 0.001304197 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 DE= 4.60D-05 DEPred=-1.38D-03 R=-3.34D-02 Trust test=-3.34D-02 RLast= 2.76D-01 DXMaxT set to 1.10D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50841. Iteration 1 RMS(Cart)= 0.02399970 RMS(Int)= 0.00019493 Iteration 2 RMS(Cart)= 0.00032670 RMS(Int)= 0.00002890 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32604 0.00277 0.00924 0.00000 0.00924 3.33528 R2 3.15425 0.00349 0.01761 0.00000 0.01761 3.17187 R3 2.55896 -0.00311 -0.00993 0.00000 -0.00993 2.54903 R4 2.61062 -0.00145 -0.01762 0.00000 -0.01762 2.59300 R5 1.81904 0.00222 0.00275 0.00000 0.00275 1.82179 R6 2.64949 0.00289 0.00878 0.00000 0.00878 2.65827 R7 2.56540 -0.00065 0.00028 0.00000 0.00029 2.56569 R8 2.49285 0.00062 -0.00191 0.00000 -0.00190 2.49094 R9 2.55024 0.00224 0.00333 0.00000 0.00332 2.55356 R10 2.48941 0.00030 -0.00076 0.00000 -0.00076 2.48866 R11 2.53679 0.00009 0.00211 0.00000 0.00211 2.53890 R12 2.72356 -0.00102 -0.00272 0.00000 -0.00272 2.72084 R13 2.53663 -0.00041 -0.00708 0.00000 -0.00708 2.52954 R14 2.51617 0.00025 0.00817 0.00000 0.00816 2.52433 R15 2.19096 -0.00109 -0.00034 0.00000 -0.00034 2.19062 R16 2.03462 0.00068 0.00077 0.00000 0.00077 2.03538 R17 2.03135 0.00089 0.00115 0.00000 0.00115 2.03249 R18 2.92503 -0.00081 -0.00424 0.00000 -0.00424 2.92080 R19 2.04401 0.00110 0.00194 0.00000 0.00194 2.04595 R20 2.05409 0.00052 0.00098 0.00000 0.00098 2.05508 R21 2.94994 -0.00433 0.00486 0.00000 0.00486 2.95480 R22 2.77698 0.00250 -0.00205 0.00000 -0.00205 2.77493 R23 2.63379 0.00108 -0.00047 0.00000 -0.00042 2.63337 R24 2.63012 -0.00316 -0.00001 0.00000 -0.00004 2.63008 R25 2.61064 0.00086 0.00148 0.00000 0.00156 2.61220 R26 2.03812 0.00036 0.00071 0.00000 0.00071 2.03883 R27 2.62729 0.00046 0.00649 0.00000 0.00652 2.63381 R28 2.62887 -0.00223 -0.01682 0.00000 -0.01687 2.61199 R29 2.05305 0.00010 -0.00139 0.00000 -0.00139 2.05166 R30 2.58883 -0.00129 -0.00938 0.00000 -0.00945 2.57938 R31 2.59871 0.00195 0.00657 0.00000 0.00657 2.60529 R32 2.04177 0.00087 0.00032 0.00000 0.00032 2.04210 R33 2.66063 -0.00177 -0.01319 0.00000 -0.01319 2.64744 R34 2.03576 0.00025 -0.00017 0.00000 -0.00017 2.03559 R35 2.77306 -0.00028 0.00064 0.00000 0.00064 2.77370 R36 2.64112 -0.00053 -0.00015 0.00000 -0.00014 2.64097 R37 2.64139 -0.00008 0.00067 0.00000 0.00067 2.64206 R38 2.61338 -0.00021 -0.00136 0.00000 -0.00136 2.61202 R39 2.03902 0.00076 0.00139 0.00000 0.00139 2.04040 R40 2.64035 -0.00017 0.00090 0.00000 0.00090 2.64125 R41 2.03905 0.00049 0.00090 0.00000 0.00090 2.03995 R42 2.64276 -0.00024 -0.00029 0.00000 -0.00029 2.64247 R43 2.69833 0.00038 -0.00049 0.00000 -0.00049 2.69784 R44 2.61031 0.00020 -0.00031 0.00000 -0.00031 2.61000 R45 2.03934 0.00047 0.00100 0.00000 0.00100 2.04034 R46 2.03943 0.00034 0.00037 0.00000 0.00037 2.03980 A1 1.55506 -0.00011 -0.00312 0.00000 -0.00310 1.55196 A2 1.92059 -0.00150 -0.00794 0.00000 -0.00794 1.91265 A3 1.78073 0.00291 0.00604 0.00000 0.00605 1.78678 A4 1.77596 0.00315 0.00692 0.00000 0.00691 1.78288 A5 1.92262 -0.00225 -0.00518 0.00000 -0.00515 1.91747 A6 2.10709 0.00172 -0.00008 0.00000 -0.00003 2.10706 A7 2.24789 0.00052 0.00323 0.00000 0.00329 2.25118 A8 1.95510 0.00113 -0.00040 0.00000 -0.00039 1.95471 A9 2.02021 -0.00350 -0.00746 0.00000 -0.00746 2.01275 A10 2.14640 0.00163 0.00324 0.00000 0.00324 2.14964 A11 2.11649 0.00187 0.00425 0.00000 0.00425 2.12074 A12 1.92511 -0.00031 -0.00035 0.00000 -0.00036 1.92476 A13 2.21912 0.00033 0.00106 0.00000 0.00107 2.22019 A14 2.13889 -0.00002 -0.00069 0.00000 -0.00068 2.13821 A15 1.93011 0.00012 0.00126 0.00000 0.00126 1.93137 A16 1.87419 0.00041 0.00396 0.00000 0.00396 1.87816 A17 1.91696 -0.00007 0.00006 0.00000 0.00006 1.91703 A18 1.93196 -0.00008 -0.00107 0.00000 -0.00107 1.93090 A19 1.89189 -0.00069 -0.00409 0.00000 -0.00409 1.88780 A20 1.91890 0.00031 -0.00008 0.00000 -0.00007 1.91883 A21 1.83095 -0.00098 -0.00078 0.00000 -0.00069 1.83026 A22 1.95941 -0.00023 -0.00737 0.00000 -0.00736 1.95205 A23 1.95346 0.00265 0.00557 0.00000 0.00561 1.95907 A24 1.92509 0.00096 -0.00581 0.00000 -0.00581 1.91929 A25 1.94285 -0.00009 0.01200 0.00000 0.01202 1.95487 A26 1.85404 -0.00222 -0.00367 0.00000 -0.00370 1.85034 A27 2.08218 0.00505 0.00325 0.00000 0.00326 2.08544 A28 2.14298 -0.00684 -0.01354 0.00000 -0.01353 2.12945 A29 2.05579 0.00180 0.00931 0.00000 0.00937 2.06516 A30 2.06151 -0.00070 0.00680 0.00000 0.00698 2.06850 A31 2.13980 0.00096 -0.00413 0.00000 -0.00416 2.13565 A32 2.08125 -0.00028 -0.00349 0.00000 -0.00352 2.07773 A33 2.05762 0.00104 0.00410 0.00000 0.00404 2.06166 A34 2.09058 -0.00061 0.00115 0.00000 0.00110 2.09168 A35 2.13394 -0.00041 -0.00527 0.00000 -0.00516 2.12878 A36 2.10358 -0.00189 -0.02286 0.00000 -0.02287 2.08072 A37 2.04520 0.00106 0.01317 0.00000 0.01320 2.05840 A38 2.13373 0.00082 0.00927 0.00000 0.00930 2.14302 A39 2.02078 0.00408 0.04734 0.00000 0.04717 2.06795 A40 2.03027 -0.00248 0.01401 0.00000 0.01405 2.04433 A41 2.06531 0.00537 0.02247 0.00000 0.02251 2.08782 A42 2.18652 -0.00285 -0.03658 0.00000 -0.03667 2.14985 A43 2.22223 0.00377 0.00457 0.00000 0.00457 2.22681 A44 2.04351 -0.00230 0.00068 0.00000 0.00068 2.04419 A45 2.01741 -0.00147 -0.00527 0.00000 -0.00527 2.01214 A46 1.97039 -0.00119 0.00076 0.00000 0.00077 1.97116 A47 2.19008 0.00237 0.00031 0.00000 0.00030 2.19038 A48 2.12100 -0.00116 -0.00096 0.00000 -0.00097 2.12004 A49 1.95539 -0.00069 -0.00234 0.00000 -0.00231 1.95308 A50 2.09633 0.00086 0.00136 0.00000 0.00137 2.09770 A51 2.23144 -0.00017 0.00094 0.00000 0.00096 2.23240 A52 1.98869 0.00087 0.00514 0.00000 0.00515 1.99384 A53 2.10641 -0.00071 -0.00635 0.00000 -0.00635 2.10006 A54 2.18792 -0.00016 0.00128 0.00000 0.00129 2.18921 A55 2.11808 0.00045 0.00068 0.00000 0.00068 2.11877 A56 2.07864 -0.00001 0.00164 0.00000 0.00164 2.08028 A57 2.08646 -0.00044 -0.00233 0.00000 -0.00232 2.08413 A58 2.10142 0.00037 0.00161 0.00000 0.00161 2.10302 A59 2.11075 -0.00045 -0.00257 0.00000 -0.00257 2.10818 A60 2.07101 0.00008 0.00096 0.00000 0.00096 2.07197 A61 2.08636 0.00044 0.00129 0.00000 0.00129 2.08765 A62 2.09847 0.00014 0.00082 0.00000 0.00082 2.09929 A63 2.09835 -0.00058 -0.00211 0.00000 -0.00211 2.09624 A64 2.10357 -0.00091 -0.00308 0.00000 -0.00308 2.10049 A65 2.09046 -0.00004 0.00059 0.00000 0.00059 2.09106 A66 2.08915 0.00095 0.00249 0.00000 0.00249 2.09164 A67 2.08440 0.00063 0.00212 0.00000 0.00212 2.08652 A68 2.09807 -0.00065 -0.00232 0.00000 -0.00232 2.09575 A69 2.10072 0.00002 0.00019 0.00000 0.00019 2.10091 A70 2.10416 -0.00009 0.00038 0.00000 0.00038 2.10454 A71 2.08372 -0.00050 -0.00301 0.00000 -0.00301 2.08071 A72 2.09530 0.00060 0.00263 0.00000 0.00263 2.09793 A73 3.12429 0.00157 0.01083 0.00000 0.01083 3.13512 A74 3.14045 0.00005 0.00052 0.00000 0.00052 3.14097 D1 0.01042 -0.00066 -0.01003 0.00000 -0.01003 0.00039 D2 3.08968 -0.00047 -0.00812 0.00000 -0.00813 3.08155 D3 -0.01464 0.00071 0.01006 0.00000 0.01007 -0.00457 D4 3.13410 0.00018 -0.00078 0.00000 -0.00078 3.13332 D5 -2.88132 0.00051 0.00316 0.00000 0.00317 -2.87815 D6 -0.79047 0.00093 -0.00817 0.00000 -0.00818 -0.79865 D7 1.29280 -0.00022 -0.01413 0.00000 -0.01413 1.27867 D8 0.01139 -0.00065 -0.00513 0.00000 -0.00514 0.00625 D9 3.13821 -0.00005 -0.00158 0.00000 -0.00158 3.13663 D10 -0.01542 0.00037 0.00179 0.00000 0.00178 -0.01364 D11 3.13845 -0.00003 -0.00241 0.00000 -0.00240 3.13605 D12 -0.00744 -0.00031 -0.00454 0.00000 -0.00455 -0.01199 D13 -3.04531 -0.00019 0.01143 0.00000 0.01148 -3.03382 D14 -0.00262 0.00062 0.00610 0.00000 0.00611 0.00349 D15 -3.12971 0.00003 0.00262 0.00000 0.00262 -3.12709 D16 0.01532 -0.00008 0.00169 0.00000 0.00171 0.01703 D17 -3.13789 0.00030 0.00566 0.00000 0.00567 -3.13222 D18 3.04246 -0.00014 -0.01636 0.00000 -0.01635 3.02611 D19 -0.11074 0.00024 -0.01238 0.00000 -0.01239 -0.12313 D20 1.76609 0.00030 -0.01175 0.00000 -0.01174 1.75436 D21 -0.34353 0.00006 -0.01368 0.00000 -0.01367 -0.35720 D22 -2.42975 -0.00052 -0.01599 0.00000 -0.01597 -2.44572 D23 -1.25046 0.00060 0.00830 0.00000 0.00828 -1.24218 D24 2.92310 0.00037 0.00636 0.00000 0.00635 2.92945 D25 0.83688 -0.00022 0.00406 0.00000 0.00405 0.84093 D26 -0.00290 0.00040 0.00704 0.00000 0.00702 0.00412 D27 -3.08494 0.00008 0.00517 0.00000 0.00515 -3.07979 D28 -0.00846 0.00013 0.00071 0.00000 0.00069 -0.00777 D29 -3.13146 -0.00014 -0.00520 0.00000 -0.00521 -3.13667 D30 1.27038 -0.00161 -0.03558 0.00000 -0.03558 1.23480 D31 -0.84320 -0.00128 -0.02338 0.00000 -0.02337 -0.86657 D32 -2.89674 0.00092 -0.02252 0.00000 -0.02253 -2.91927 D33 -2.93789 -0.00107 -0.03052 0.00000 -0.03052 -2.96841 D34 1.23171 -0.00073 -0.01832 0.00000 -0.01831 1.21340 D35 -0.82183 0.00147 -0.01746 0.00000 -0.01747 -0.83929 D36 -0.83199 -0.00117 -0.03384 0.00000 -0.03384 -0.86584 D37 -2.94558 -0.00083 -0.02164 0.00000 -0.02163 -2.96721 D38 1.28407 0.00137 -0.02078 0.00000 -0.02079 1.26327 D39 -0.02728 0.00025 -0.00899 0.00000 -0.00900 -0.03629 D40 -3.09544 0.00002 0.00405 0.00000 0.00407 -3.09137 D41 2.00783 -0.00050 -0.01800 0.00000 -0.01803 1.98980 D42 -1.06033 -0.00073 -0.00496 0.00000 -0.00495 -1.06528 D43 -2.16780 -0.00141 -0.00902 0.00000 -0.00904 -2.17684 D44 1.04723 -0.00164 0.00402 0.00000 0.00404 1.05127 D45 0.08814 0.00031 0.00743 0.00000 0.00740 0.09554 D46 -3.04513 0.00035 0.01005 0.00000 0.01002 -3.03511 D47 -1.95471 -0.00011 -0.00340 0.00000 -0.00337 -1.95808 D48 1.19520 -0.00007 -0.00077 0.00000 -0.00075 1.19445 D49 2.23241 0.00015 -0.00078 0.00000 -0.00078 2.23163 D50 -0.90086 0.00020 0.00184 0.00000 0.00184 -0.89902 D51 -3.09700 0.00026 0.00865 0.00000 0.00862 -3.08838 D52 0.00643 -0.00025 -0.00882 0.00000 -0.00885 -0.00242 D53 -0.02519 0.00011 -0.00502 0.00000 -0.00493 -0.03012 D54 3.07824 -0.00041 -0.02250 0.00000 -0.02240 3.05584 D55 0.05469 -0.00077 -0.00247 0.00000 -0.00247 0.05222 D56 -3.13797 0.00014 -0.00409 0.00000 -0.00408 3.14113 D57 -3.01452 -0.00113 0.01069 0.00000 0.01070 -3.00382 D58 0.07601 -0.00022 0.00907 0.00000 0.00908 0.08509 D59 3.13748 -0.00019 -0.00595 0.00000 -0.00590 3.13159 D60 -0.05341 -0.00005 -0.00637 0.00000 -0.00631 -0.05972 D61 0.03274 0.00028 0.01097 0.00000 0.01101 0.04375 D62 3.12504 0.00041 0.01055 0.00000 0.01059 3.13563 D63 -3.10351 -0.00002 0.00993 0.00000 0.00999 -3.09352 D64 0.07659 0.00012 0.01910 0.00000 0.01912 0.09572 D65 0.08828 -0.00021 0.01029 0.00000 0.01033 0.09862 D66 -3.01480 -0.00006 0.01945 0.00000 0.01947 -2.99533 D67 -0.03908 0.00016 -0.00524 0.00000 -0.00524 -0.04432 D68 3.06200 0.00001 -0.01483 0.00000 -0.01480 3.04721 D69 3.04676 0.00079 -0.00607 0.00000 -0.00607 3.04070 D70 -0.04283 0.00007 -0.00411 0.00000 -0.00413 -0.04696 D71 0.10130 -0.00011 -0.00303 0.00000 -0.00302 0.09828 D72 -3.10767 0.00010 -0.00090 0.00000 -0.00090 -3.10857 D73 -3.04851 -0.00016 -0.00558 0.00000 -0.00558 -3.05409 D74 0.02571 0.00005 -0.00346 0.00000 -0.00346 0.02225 D75 0.01663 -0.00065 -0.00854 0.00000 -0.00853 0.00811 D76 3.13862 -0.00037 -0.00234 0.00000 -0.00236 3.13626 D77 -3.13279 -0.00007 0.00334 0.00000 0.00335 -3.12943 D78 -0.01080 0.00021 0.00953 0.00000 0.00952 -0.00128 D79 -3.07151 0.00014 0.00987 0.00000 0.00988 -3.06164 D80 0.07199 0.00011 0.00860 0.00000 0.00860 0.08059 D81 0.09091 -0.00017 0.00324 0.00000 0.00324 0.09415 D82 -3.04877 -0.00020 0.00197 0.00000 0.00196 -3.04681 D83 -3.13830 0.00000 -0.00038 0.00000 -0.00039 -3.13869 D84 0.00807 0.00002 0.00096 0.00000 0.00096 0.00903 D85 0.00137 0.00003 0.00089 0.00000 0.00089 0.00227 D86 -3.13544 0.00005 0.00223 0.00000 0.00224 -3.13320 D87 3.13850 0.00000 0.00057 0.00000 0.00057 3.13907 D88 -0.00055 -0.00001 -0.00036 0.00000 -0.00036 -0.00091 D89 -0.00122 -0.00003 -0.00068 0.00000 -0.00068 -0.00190 D90 -3.14027 -0.00004 -0.00161 0.00000 -0.00161 3.14131 D91 -0.00056 -0.00001 -0.00045 0.00000 -0.00045 -0.00101 D92 -3.14106 0.00000 0.00035 0.00000 0.00035 -3.14072 D93 3.13635 -0.00003 -0.00177 0.00000 -0.00177 3.13458 D94 -0.00415 -0.00002 -0.00098 0.00000 -0.00098 -0.00513 D95 -0.00041 -0.00001 -0.00022 0.00000 -0.00022 -0.00063 D96 3.14120 -0.00000 0.00025 0.00000 0.00025 3.14146 D97 3.14009 -0.00003 -0.00101 0.00000 -0.00101 3.13908 D98 -0.00148 -0.00002 -0.00054 0.00000 -0.00054 -0.00202 D99 0.00056 0.00002 0.00043 0.00000 0.00043 0.00099 D100 3.14103 0.00002 0.00052 0.00000 0.00052 3.14155 D101 -3.14105 0.00001 -0.00004 0.00000 -0.00004 -3.14110 D102 -0.00058 0.00000 0.00005 0.00000 0.00005 -0.00054 D103 0.00026 0.00000 0.00003 0.00000 0.00003 0.00029 D104 3.13930 0.00002 0.00096 0.00000 0.00095 3.14025 D105 -3.14020 0.00000 -0.00006 0.00000 -0.00006 -3.14027 D106 -0.00117 0.00002 0.00087 0.00000 0.00087 -0.00031 Item Value Threshold Converged? Maximum Force 0.006841 0.000002 NO RMS Force 0.001304 0.000001 NO Maximum Displacement 0.093189 0.000006 NO RMS Displacement 0.024033 0.000004 NO Predicted change in Energy=-5.688017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234530 5.339148 7.764671 2 9 0 -0.247732 7.348595 1.484857 3 9 0 3.080252 10.095911 4.776742 4 8 0 2.769235 5.887546 5.095633 5 1 0 1.825107 5.696625 5.056040 6 7 0 4.847742 6.268615 1.497938 7 7 0 4.830420 8.255019 2.575473 8 7 0 4.711618 7.233850 3.452437 9 7 0 1.914181 7.715067 8.765085 10 7 0 -0.156362 9.172612 15.914351 11 6 0 4.910802 7.622783 1.423020 12 6 0 4.711381 6.063375 2.792852 13 6 0 4.460925 7.487518 4.847374 14 6 0 2.966086 7.277860 5.179700 15 6 0 2.077111 8.054387 4.154214 16 6 0 1.260245 7.342845 3.277671 17 6 0 0.531293 8.046086 2.336988 18 6 0 0.537751 9.438995 2.288889 19 6 0 1.383375 10.139149 3.128652 20 6 0 2.147316 9.437492 4.015871 21 6 0 2.616775 7.809781 6.503079 22 6 0 2.244350 7.098442 7.623791 23 6 0 1.780650 5.502136 9.372378 24 6 0 1.658907 6.846488 9.747337 25 6 0 1.272053 7.326717 11.079288 26 6 0 1.091914 6.443865 12.147580 27 6 0 0.724107 6.916149 13.393456 28 6 0 0.532851 8.287606 13.583358 29 6 0 0.712395 9.179710 12.521637 30 6 0 1.079557 8.696774 11.280853 31 6 0 0.152768 8.779926 14.868387 32 1 0 5.028921 8.156705 0.495080 33 1 0 4.618087 5.116863 3.295067 34 1 0 1.216484 6.264831 3.275396 35 1 0 -0.161682 9.928032 1.617800 36 1 0 2.641243 8.883263 6.624730 37 1 0 1.616836 4.628079 9.980261 38 1 0 1.242177 5.382425 12.018773 39 1 0 0.586689 6.231203 14.216426 40 1 0 0.563438 10.238288 12.673236 41 1 0 1.219803 9.375844 10.453606 42 1 0 4.758022 8.508062 5.053272 43 1 0 5.043379 6.801339 5.457751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045251 0.000000 3 F 5.680648 5.427682 0.000000 4 O 2.776763 4.926912 4.231875 0.000000 5 H 2.762625 4.447360 4.583353 0.964052 0.000000 6 N 6.853082 5.208684 5.340671 4.172387 4.703571 7 N 6.493746 5.272445 3.361184 4.025497 4.661599 8 N 5.321769 5.336637 3.550568 2.878451 3.642328 9 N 2.597776 7.603281 4.789052 4.187580 4.223631 10 N 9.318213 14.544610 11.635054 11.678845 11.572019 11 C 7.252169 5.166186 4.551343 4.591889 5.141054 12 C 5.601631 5.287291 4.780978 3.017556 3.686068 13 C 4.252405 5.787682 2.952112 2.341657 3.193489 14 C 3.312983 4.897499 2.849004 1.406695 1.953824 15 C 4.520255 3.609502 2.358316 2.461810 2.536896 16 C 5.009710 2.342693 3.624778 2.774875 2.488314 17 C 6.299863 1.348889 4.080610 4.156658 3.819316 18 C 7.047836 2.373441 3.617355 5.046793 4.829052 19 C 6.727344 3.626261 2.365895 4.885259 4.862713 20 C 5.554956 4.062731 1.372155 3.762285 3.896134 21 C 2.800313 5.796606 2.901973 2.387287 2.680688 22 C 1.764953 6.630201 4.217730 2.851904 2.955368 23 C 1.678479 8.350852 6.626584 4.406403 4.320946 24 C 2.556243 8.494467 6.106210 4.877576 4.833020 25 C 3.982898 9.714079 7.117592 6.333790 6.264391 26 C 4.662173 10.784565 8.462871 7.269997 7.168394 27 C 6.037510 11.956011 9.482092 8.607812 8.497761 28 C 6.741382 12.159966 9.344288 9.099625 9.005457 29 C 6.300439 11.228772 8.150434 8.379407 8.312950 30 C 4.997115 9.977015 6.947218 7.000266 6.950183 31 C 8.163055 13.465808 10.589773 10.522285 10.420442 32 H 8.282162 5.429160 5.088267 5.605386 6.092518 33 H 5.070317 5.650990 5.417676 2.693371 3.352296 34 H 4.695412 2.554311 4.517173 2.422115 1.965699 35 H 8.036399 2.584294 4.529595 6.083677 5.802898 36 H 3.745081 6.092592 2.253510 3.365835 3.644384 37 H 2.407489 9.113161 7.688653 5.174347 5.043126 38 H 4.368526 10.818921 8.834167 7.107526 6.994153 39 H 6.718354 12.807719 10.500546 9.384586 9.259164 40 H 7.133591 11.583961 8.289104 9.011912 8.957688 41 H 4.955296 9.311383 6.017188 6.578513 6.560241 42 H 4.874599 6.255839 2.326509 3.290011 4.062780 43 H 3.917845 6.639219 3.895106 2.477473 3.426228 6 7 8 9 10 6 N 0.000000 7 N 2.259907 0.000000 8 N 2.184096 1.351284 0.000000 9 N 7.969280 6.863476 6.023409 0.000000 10 N 15.534066 14.270096 13.518703 7.584431 0.000000 11 C 1.357704 1.316940 2.075928 7.930584 15.429737 12 C 1.318150 2.205614 1.343527 6.798527 14.336527 13 C 3.585257 2.426339 1.439806 4.678263 12.109371 14 C 4.256122 3.348519 2.456065 3.762000 11.338981 15 C 4.233342 3.180156 2.847175 4.626209 12.022464 16 C 4.146270 3.751173 3.457514 5.538762 12.846808 17 C 4.742904 4.310803 4.402167 6.583493 13.641360 18 C 5.408598 4.462167 4.861860 6.841607 13.645730 19 C 5.444456 3.967124 4.429764 6.158515 12.914297 20 C 4.865601 3.266809 3.427703 5.057285 12.122331 21 C 5.692437 4.530404 3.745195 2.370502 9.905535 22 C 6.707632 5.788864 4.848292 1.338578 8.876879 23 C 8.485360 7.942127 6.828990 2.298630 7.747375 24 C 8.863137 7.967315 7.006773 1.335820 6.836527 25 C 10.281410 9.264912 8.367083 2.432834 5.368941 26 C 11.293884 10.434651 9.451552 3.705853 4.815892 27 C 12.606625 11.648311 10.715644 4.845241 3.495964 28 C 12.990457 11.817094 11.009453 5.044961 2.586847 29 C 12.128376 10.804599 10.101017 4.207273 3.502185 30 C 10.761069 9.489351 8.753063 2.826559 4.819047 31 C 14.391607 13.163271 12.389406 6.441025 1.159225 32 H 2.145561 2.092152 3.114210 8.848143 16.299483 33 H 2.146845 3.226596 2.124887 6.631958 14.088676 34 H 4.042945 4.184647 3.631295 5.720721 13.041590 35 H 6.204839 5.351372 5.862897 7.764669 14.316495 36 H 6.163523 4.645823 4.131642 2.544488 9.706048 37 H 9.223877 8.849447 7.679857 3.330850 7.681825 38 H 11.156765 10.502534 9.425864 4.059470 5.612215 39 H 13.413348 12.554556 11.570816 5.803551 3.476631 40 H 12.609553 11.140256 10.547851 4.844047 3.486919 41 H 10.149916 8.738294 8.111552 2.468085 5.635146 42 H 4.202805 2.491739 2.046569 4.742766 11.939674 43 H 4.000273 3.235130 2.078079 4.643839 11.916406 11 12 13 14 15 11 C 0.000000 12 C 2.085177 0.000000 13 C 3.456426 2.512363 0.000000 14 C 4.244235 3.196571 1.545620 0.000000 15 C 3.959231 3.571668 2.546444 1.563615 0.000000 16 C 4.104225 3.712470 3.567807 2.555744 1.393517 17 C 4.493843 4.648881 4.696386 3.820916 2.385778 18 C 4.813724 5.391473 5.073992 4.350184 2.786791 19 C 4.656610 5.272601 4.410948 3.859890 2.424723 20 C 4.201536 4.410768 3.137927 2.586290 1.391778 21 C 5.577143 4.604682 2.499221 1.468432 2.422444 22 C 6.770115 5.522280 3.573944 2.554736 3.602744 23 C 8.802686 7.224564 5.621501 4.704998 5.816451 24 C 8.970603 7.635164 5.680834 4.770546 5.737329 25 C 10.323355 9.060355 7.002251 6.138182 7.009584 26 C 11.445083 10.037741 8.107555 7.263568 8.213299 27 C 12.701144 11.357745 9.344827 8.521918 9.406901 28 C 12.941494 11.783138 9.611833 8.806912 9.557608 29 C 11.967871 10.970537 8.706854 7.912028 8.552342 30 C 10.630558 9.600578 7.367877 6.541895 7.224732 31 C 14.309289 13.190115 10.984136 10.200080 10.909766 32 H 1.077079 3.124519 4.439920 5.193585 4.702437 33 H 3.141635 1.075549 2.838020 3.309208 3.977907 34 H 4.350094 3.533799 3.806898 2.777356 2.171523 35 H 5.575142 6.329539 6.144489 5.430789 3.867316 36 H 5.813562 5.188500 2.901438 2.184252 2.666220 37 H 9.645975 7.955823 6.527769 5.646875 6.774530 38 H 11.434509 9.880115 8.137612 7.303250 8.347921 39 H 13.575922 12.146575 10.216025 9.403161 10.334092 40 H 12.341304 11.500317 9.165220 8.407730 8.923808 41 H 9.912022 9.047138 6.745405 5.938445 6.493347 42 H 3.739758 3.329890 1.082669 2.177250 2.863810 43 H 4.119635 2.785049 1.087499 2.149309 3.473914 16 17 18 19 20 16 C 0.000000 17 C 1.382319 0.000000 18 C 2.427660 1.393753 0.000000 19 C 2.802978 2.394512 1.382208 0.000000 20 C 2.391523 2.714072 2.360756 1.364949 0.000000 21 C 3.530079 4.664911 4.973537 4.281821 3.009325 22 C 4.462841 5.637631 6.070572 5.494857 4.300890 23 C 6.387838 7.584807 8.198748 7.787415 6.656849 24 C 6.500914 7.591036 7.975370 7.397603 6.308847 25 C 7.801642 8.803070 9.070393 8.434144 7.423834 26 C 8.916938 9.956361 10.318511 9.750956 8.729282 27 C 10.138965 11.115728 11.389068 10.779080 9.814366 28 C 10.374432 11.248963 11.353006 10.651407 9.770647 29 C 9.440609 10.249145 10.237521 9.465669 8.629803 30 C 8.118910 8.984248 9.038797 8.284391 7.380294 31 C 11.731854 12.558574 12.602632 11.882056 11.053855 32 H 4.754798 4.861432 5.003262 4.914854 4.726525 33 H 4.028697 5.118608 6.028462 5.976154 5.029126 34 H 1.078904 2.126728 3.392520 3.880687 3.388293 35 H 3.385297 2.130531 1.085690 2.171277 3.364943 36 H 3.934825 4.851545 4.851086 3.921995 2.712431 37 H 7.240291 8.442796 9.136002 8.796076 7.680222 38 H 8.958261 10.066649 10.565160 10.083681 9.017166 39 H 11.015705 12.017400 12.351455 11.783271 10.805885 40 H 9.856255 10.566210 10.415094 9.580251 8.837415 41 H 7.458469 8.253592 8.193398 7.366433 6.504499 42 H 4.092057 5.045479 5.130218 4.213413 2.959025 43 H 4.399781 5.625609 6.107339 5.473692 4.173189 21 22 23 24 25 21 C 0.000000 22 C 1.378658 0.000000 23 C 3.775871 2.412626 0.000000 24 C 3.517194 2.217132 1.400963 0.000000 25 C 4.794092 3.596934 2.549767 1.467777 0.000000 26 C 6.004275 4.713942 3.010475 2.498950 1.397543 27 C 7.201254 5.969372 4.391444 3.764689 2.413334 28 C 7.396040 6.313460 5.200788 4.249691 2.782102 29 C 6.459598 5.537820 4.958180 3.746538 2.413953 30 C 5.096756 4.157585 3.786756 2.472019 1.398120 31 C 8.774445 7.725689 6.603031 5.677305 4.209737 32 H 6.483430 7.726078 9.818575 9.933677 11.261811 33 H 4.642026 5.319693 6.718124 7.306172 8.756341 34 H 3.842606 4.545322 6.170346 6.513070 7.876003 35 H 6.006060 7.061692 9.137542 8.882557 9.916763 36 H 1.080630 2.083563 4.440969 3.855401 4.913309 37 H 4.818080 3.471227 1.077187 2.231000 2.934175 38 H 6.180975 4.823374 2.703274 2.734331 2.159583 39 H 8.130736 6.852939 5.042011 4.636914 3.392861 40 H 6.941518 6.179077 5.899864 4.611425 3.394119 41 H 4.473337 3.774137 4.060692 2.662568 2.143159 42 H 2.678521 3.861754 6.046074 5.865117 7.061191 43 H 2.828087 3.551698 5.259052 5.464178 6.789742 26 27 28 29 30 26 C 0.000000 27 C 1.382223 0.000000 28 C 2.402788 1.397690 0.000000 29 C 2.787257 2.425678 1.398334 0.000000 30 C 2.413911 2.785688 2.401631 1.381151 0.000000 31 C 3.707016 2.444487 1.427635 2.445455 3.706245 32 H 12.418317 13.654248 13.839610 12.818619 11.498785 33 H 9.620905 10.971689 11.514847 10.811602 9.439796 34 H 8.874864 10.150950 10.526778 9.707914 8.367822 35 H 11.161863 12.186965 12.097435 10.964380 9.819942 36 H 6.233213 7.304833 7.295384 6.211428 4.914583 37 H 2.875742 4.205012 5.248759 5.290931 4.305170 38 H 1.079734 2.123784 3.375078 3.866900 3.399395 39 H 2.140234 1.079497 2.152317 3.403205 3.865171 40 H 3.866942 3.403107 2.152769 1.079702 2.140414 41 H 3.388570 3.865040 3.384009 2.138383 1.079418 42 H 8.248058 9.400283 9.521714 8.520251 7.235295 43 H 7.777896 9.035746 9.411660 8.620473 7.294730 31 32 33 34 35 31 C 0.000000 32 H 15.190696 0.000000 33 H 12.934406 4.153233 0.000000 34 H 11.910274 5.083701 3.590142 0.000000 35 H 13.303950 5.598255 6.986183 4.250413 0.000000 36 H 8.611682 6.618271 5.401883 4.483767 5.832433 37 H 6.578381 10.679990 7.344266 6.913353 10.058995 38 H 4.566194 12.443133 9.357903 8.787829 11.437377 39 H 2.666333 14.550475 11.694871 10.959192 13.151120 40 H 2.667238 13.137009 11.428877 10.224198 11.083533 41 H 4.580827 10.731632 8.996218 7.823369 8.960182 42 H 10.845218 4.579733 3.822446 4.553616 6.166220 43 H 10.788557 5.144446 2.774082 4.437976 7.184294 36 37 38 39 40 36 H 0.000000 37 H 5.515033 0.000000 38 H 6.580954 2.205660 0.000000 39 H 8.299907 4.645029 2.445356 0.000000 40 H 6.537414 6.311592 4.946556 4.294031 0.000000 41 H 4.113808 4.787793 4.289248 4.944534 2.470097 42 H 2.662895 7.014024 8.405295 10.322184 8.868600 43 H 3.386224 6.075965 7.714238 9.843857 9.162189 41 42 43 41 H 0.000000 42 H 6.514265 0.000000 43 H 6.797527 1.777058 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3348869 0.0584410 0.0557534 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.8419015548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.8066853010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.026894 -0.014370 0.009412 Rot= 0.999999 0.000266 -0.000232 -0.001169 Ang= 0.14 deg. B after Tr= -0.026680 0.014642 -0.009671 Rot= 0.999999 -0.000279 0.000227 0.001159 Ang= -0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2416 2020. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3139 3018. Error on total polarization charges = 0.01007 SCF Done: E(RPW6B95D3) = -1756.80614420 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000515083 -0.000315124 0.000223299 2 9 -0.000013469 0.000455238 0.000214746 3 9 0.000610643 -0.000585372 0.001971964 4 8 0.001129185 -0.000419331 -0.000301579 5 1 -0.000876815 0.000178887 -0.000309433 6 7 -0.000381726 0.000747266 0.000645334 7 7 -0.000371387 -0.000752059 -0.000189213 8 7 -0.000185671 0.000023427 0.001359027 9 7 -0.000492708 -0.000865779 0.001448927 10 7 0.000154183 0.000075875 -0.000572757 11 6 0.000598744 0.000008431 -0.001016348 12 6 0.000373639 0.000079812 -0.000316273 13 6 0.000188011 0.000183792 -0.000530342 14 6 -0.000269156 0.000967876 -0.002175145 15 6 0.001484338 -0.000521492 0.001743228 16 6 -0.000438197 -0.000091246 0.000106898 17 6 -0.000121125 0.000632307 -0.000207693 18 6 -0.000171090 -0.001698040 -0.000102078 19 6 -0.000016964 0.001181549 -0.000071608 20 6 -0.000978145 -0.001661843 -0.000811859 21 6 -0.000122688 0.000844986 0.000801383 22 6 0.000735609 0.000711654 -0.001224134 23 6 0.000469680 -0.000734356 0.000095643 24 6 -0.000285787 0.001513042 -0.000486893 25 6 0.000046573 -0.000433820 -0.000047889 26 6 -0.000077116 0.000644596 -0.000091176 27 6 0.000056086 0.000390043 -0.000386307 28 6 -0.000042465 0.000353560 0.000050528 29 6 0.000092126 -0.000723891 -0.000046656 30 6 0.000063468 -0.000109035 -0.000027616 31 6 -0.000243478 -0.000291578 0.000984955 32 1 0.000008898 0.000087755 -0.000214142 33 1 -0.000207186 -0.000315761 0.000110369 34 1 -0.000102693 -0.000086789 -0.000522412 35 1 -0.000006806 0.000050067 -0.000186159 36 1 0.000033061 0.000602991 -0.000401792 37 1 -0.000043333 0.000028458 0.000328843 38 1 0.000082652 -0.000292696 -0.000113958 39 1 -0.000057178 0.000002279 0.000263095 40 1 -0.000055709 0.000146046 0.000173571 41 1 0.000086763 -0.000035886 -0.000265779 42 1 -0.000074215 0.000348777 -0.000114164 43 1 -0.000063469 -0.000324615 0.000211597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175145 RMS 0.000618276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003261595 RMS 0.000581180 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 4 2 5 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00913 0.01182 0.01204 0.01213 Eigenvalues --- 0.01442 0.01529 0.01620 0.01642 0.01708 Eigenvalues --- 0.01716 0.01824 0.01842 0.01873 0.01992 Eigenvalues --- 0.02093 0.02122 0.02125 0.02141 0.02184 Eigenvalues --- 0.02192 0.02225 0.02225 0.02227 0.02251 Eigenvalues --- 0.02256 0.02259 0.02271 0.02278 0.02287 Eigenvalues --- 0.02334 0.02358 0.02499 0.02512 0.02549 Eigenvalues --- 0.02593 0.03249 0.04575 0.05509 0.06791 Eigenvalues --- 0.07030 0.07626 0.09239 0.11257 0.12640 Eigenvalues --- 0.15983 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16013 0.16122 Eigenvalues --- 0.16129 0.17165 0.19260 0.22003 0.22036 Eigenvalues --- 0.22192 0.22979 0.23467 0.23546 0.23684 Eigenvalues --- 0.23832 0.24057 0.24585 0.24868 0.24955 Eigenvalues --- 0.24973 0.24997 0.24998 0.24999 0.25150 Eigenvalues --- 0.26358 0.27246 0.28177 0.28694 0.34663 Eigenvalues --- 0.34851 0.35411 0.35442 0.35497 0.35782 Eigenvalues --- 0.35872 0.35888 0.35942 0.35953 0.36024 Eigenvalues --- 0.36239 0.36296 0.36343 0.36560 0.39107 Eigenvalues --- 0.40124 0.41255 0.42142 0.42884 0.42955 Eigenvalues --- 0.43994 0.44503 0.45324 0.46085 0.46155 Eigenvalues --- 0.46954 0.47263 0.47280 0.47446 0.48417 Eigenvalues --- 0.48869 0.49267 0.52195 0.52283 0.52669 Eigenvalues --- 0.53917 0.54208 0.54510 0.56217 0.57394 Eigenvalues --- 0.59926 0.63640 1.28777 RFO step: Lambda=-3.55276828D-04 EMin= 2.51158483D-03 Quartic linear search produced a step of -0.00031. Iteration 1 RMS(Cart)= 0.03354290 RMS(Int)= 0.00031421 Iteration 2 RMS(Cart)= 0.00067017 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33528 0.00062 0.00000 0.00001 0.00002 3.33529 R2 3.17187 0.00032 0.00001 -0.00321 -0.00321 3.16866 R3 2.54903 -0.00036 -0.00000 0.00180 0.00180 2.55083 R4 2.59300 0.00123 -0.00001 0.00764 0.00764 2.60064 R5 1.82179 0.00084 0.00000 0.00132 0.00133 1.82312 R6 2.65827 0.00024 0.00000 -0.00223 -0.00222 2.65604 R7 2.56569 -0.00041 0.00000 -0.00098 -0.00098 2.56471 R8 2.49094 0.00006 -0.00000 -0.00008 -0.00008 2.49086 R9 2.55356 0.00034 0.00000 -0.00075 -0.00075 2.55281 R10 2.48866 0.00024 -0.00000 0.00061 0.00061 2.48927 R11 2.53890 0.00007 0.00000 0.00006 0.00006 2.53896 R12 2.72084 -0.00038 -0.00000 -0.00052 -0.00052 2.72032 R13 2.52954 0.00084 -0.00000 0.00360 0.00360 2.53315 R14 2.52433 -0.00093 0.00000 -0.00375 -0.00374 2.52059 R15 2.19062 -0.00053 -0.00000 -0.00040 -0.00040 2.19022 R16 2.03538 0.00023 0.00000 0.00036 0.00036 2.03575 R17 2.03249 0.00035 0.00000 0.00075 0.00075 2.03325 R18 2.92080 -0.00007 -0.00000 0.00070 0.00070 2.92150 R19 2.04595 0.00029 0.00000 0.00078 0.00078 2.04673 R20 2.05508 0.00029 0.00000 0.00088 0.00088 2.05596 R21 2.95480 -0.00270 0.00000 -0.01016 -0.01016 2.94465 R22 2.77493 0.00121 -0.00000 0.00506 0.00506 2.77999 R23 2.63337 0.00064 -0.00000 0.00169 0.00168 2.63505 R24 2.63008 -0.00202 0.00000 -0.00301 -0.00300 2.62708 R25 2.61220 0.00026 0.00000 0.00015 0.00014 2.61235 R26 2.03883 0.00009 0.00000 0.00031 0.00031 2.03914 R27 2.63381 -0.00080 0.00000 -0.00432 -0.00432 2.62949 R28 2.61199 0.00067 -0.00001 0.00570 0.00570 2.61770 R29 2.05166 0.00014 -0.00000 0.00084 0.00084 2.05250 R30 2.57938 0.00047 -0.00000 0.00375 0.00375 2.58313 R31 2.60529 0.00022 0.00000 -0.00121 -0.00121 2.60408 R32 2.04210 0.00055 0.00000 0.00026 0.00026 2.04236 R33 2.64744 0.00045 -0.00000 0.00439 0.00439 2.65182 R34 2.03559 0.00017 -0.00000 0.00063 0.00063 2.03622 R35 2.77370 -0.00019 0.00000 -0.00071 -0.00071 2.77299 R36 2.64097 -0.00030 -0.00000 -0.00072 -0.00072 2.64025 R37 2.64206 -0.00025 0.00000 -0.00100 -0.00100 2.64106 R38 2.61202 0.00017 -0.00000 0.00091 0.00091 2.61293 R39 2.04040 0.00031 0.00000 0.00069 0.00069 2.04109 R40 2.64125 -0.00029 0.00000 -0.00111 -0.00111 2.64014 R41 2.03995 0.00021 0.00000 0.00047 0.00047 2.04042 R42 2.64247 -0.00015 -0.00000 -0.00036 -0.00036 2.64211 R43 2.69784 0.00032 -0.00000 0.00113 0.00113 2.69897 R44 2.61000 0.00026 -0.00000 0.00090 0.00090 2.61089 R45 2.04034 0.00018 0.00000 0.00031 0.00031 2.04065 R46 2.03980 0.00019 0.00000 0.00060 0.00060 2.04040 A1 1.55196 0.00030 -0.00000 0.00288 0.00286 1.55483 A2 1.91265 -0.00061 -0.00000 -0.00335 -0.00335 1.90930 A3 1.78678 0.00068 0.00000 -0.00016 -0.00016 1.78662 A4 1.78288 0.00072 0.00000 -0.00009 -0.00009 1.78279 A5 1.91747 -0.00057 -0.00000 -0.00015 -0.00015 1.91732 A6 2.10706 0.00050 -0.00000 0.00094 0.00093 2.10799 A7 2.25118 0.00008 0.00000 -0.00034 -0.00034 2.25084 A8 1.95471 0.00069 -0.00000 0.00352 0.00351 1.95822 A9 2.01275 -0.00080 -0.00000 0.00019 0.00017 2.01292 A10 2.14964 0.00037 0.00000 -0.00008 -0.00009 2.14955 A11 2.12074 0.00043 0.00000 -0.00002 -0.00003 2.12071 A12 1.92476 -0.00003 -0.00000 0.00022 0.00022 1.92497 A13 2.22019 -0.00003 0.00000 -0.00103 -0.00103 2.21916 A14 2.13821 0.00006 -0.00000 0.00084 0.00084 2.13905 A15 1.93137 0.00004 0.00000 -0.00023 -0.00023 1.93113 A16 1.87816 0.00007 0.00000 0.00013 0.00013 1.87829 A17 1.91703 -0.00004 0.00000 -0.00111 -0.00111 1.91592 A18 1.93090 0.00003 -0.00000 0.00008 0.00008 1.93098 A19 1.88780 -0.00025 -0.00000 -0.00122 -0.00122 1.88658 A20 1.91883 0.00015 -0.00000 0.00239 0.00239 1.92122 A21 1.83026 -0.00061 -0.00000 0.00059 0.00059 1.83085 A22 1.95205 0.00016 -0.00000 -0.00051 -0.00051 1.95154 A23 1.95907 0.00128 0.00000 0.00415 0.00415 1.96322 A24 1.91929 0.00082 -0.00000 0.00050 0.00050 1.91978 A25 1.95487 -0.00022 0.00000 -0.00413 -0.00413 1.95074 A26 1.85034 -0.00137 -0.00000 -0.00069 -0.00069 1.84965 A27 2.08544 0.00295 0.00000 0.00446 0.00446 2.08990 A28 2.12945 -0.00326 -0.00000 -0.00167 -0.00168 2.12777 A29 2.06516 0.00032 0.00000 -0.00238 -0.00239 2.06277 A30 2.06850 -0.00066 0.00000 -0.00336 -0.00338 2.06512 A31 2.13565 0.00080 -0.00000 0.00387 0.00388 2.13953 A32 2.07773 -0.00015 -0.00000 -0.00053 -0.00051 2.07721 A33 2.06166 0.00027 0.00000 0.00010 0.00011 2.06177 A34 2.09168 -0.00050 0.00000 -0.00267 -0.00266 2.08902 A35 2.12878 0.00023 -0.00000 0.00245 0.00242 2.13120 A36 2.08072 0.00036 -0.00001 0.00768 0.00767 2.08839 A37 2.05840 -0.00019 0.00000 -0.00447 -0.00446 2.05394 A38 2.14302 -0.00017 0.00000 -0.00319 -0.00319 2.13983 A39 2.06795 -0.00101 0.00001 -0.01571 -0.01568 2.05227 A40 2.04433 -0.00230 0.00000 -0.00908 -0.00908 2.03525 A41 2.08782 0.00155 0.00001 -0.00304 -0.00304 2.08479 A42 2.14985 0.00078 -0.00001 0.01222 0.01222 2.16207 A43 2.22681 0.00152 0.00000 0.00320 0.00320 2.23001 A44 2.04419 -0.00123 0.00000 -0.00371 -0.00371 2.04048 A45 2.01214 -0.00030 -0.00000 0.00049 0.00049 2.01263 A46 1.97116 -0.00083 0.00000 -0.00421 -0.00422 1.96694 A47 2.19038 0.00105 0.00000 0.00411 0.00411 2.19450 A48 2.12004 -0.00021 -0.00000 0.00037 0.00036 2.12040 A49 1.95308 -0.00023 -0.00000 -0.00081 -0.00083 1.95225 A50 2.09770 0.00040 0.00000 0.00247 0.00248 2.10018 A51 2.23240 -0.00018 0.00000 -0.00169 -0.00168 2.23072 A52 1.99384 0.00007 0.00000 -0.00133 -0.00134 1.99250 A53 2.10006 0.00001 -0.00000 0.00182 0.00183 2.10189 A54 2.18921 -0.00009 0.00000 -0.00045 -0.00045 2.18876 A55 2.11877 0.00034 0.00000 0.00172 0.00172 2.12048 A56 2.08028 -0.00018 0.00000 -0.00140 -0.00140 2.07888 A57 2.08413 -0.00016 -0.00000 -0.00031 -0.00032 2.08382 A58 2.10302 0.00013 0.00000 0.00025 0.00025 2.10327 A59 2.10818 -0.00015 -0.00000 -0.00035 -0.00036 2.10782 A60 2.07197 0.00002 0.00000 0.00011 0.00011 2.07207 A61 2.08765 0.00019 0.00000 0.00058 0.00058 2.08824 A62 2.09929 0.00008 0.00000 0.00077 0.00077 2.10007 A63 2.09624 -0.00027 -0.00000 -0.00136 -0.00136 2.09488 A64 2.10049 -0.00038 -0.00000 -0.00125 -0.00125 2.09924 A65 2.09106 0.00002 0.00000 0.00009 0.00009 2.09115 A66 2.09164 0.00036 0.00000 0.00116 0.00116 2.09280 A67 2.08652 0.00028 0.00000 0.00106 0.00106 2.08758 A68 2.09575 -0.00030 -0.00000 -0.00144 -0.00144 2.09431 A69 2.10091 0.00002 0.00000 0.00038 0.00038 2.10129 A70 2.10454 -0.00005 0.00000 -0.00033 -0.00033 2.10422 A71 2.08071 -0.00019 -0.00000 -0.00075 -0.00075 2.07996 A72 2.09793 0.00023 0.00000 0.00107 0.00107 2.09901 A73 3.13512 0.00060 0.00000 0.03585 0.03586 3.17097 A74 3.14097 0.00002 0.00000 0.00109 0.00109 3.14206 D1 0.00039 -0.00023 -0.00000 -0.00893 -0.00892 -0.00854 D2 3.08155 -0.00012 -0.00000 -0.00391 -0.00391 3.07764 D3 -0.00457 0.00024 0.00000 0.00955 0.00957 0.00499 D4 3.13332 0.00008 -0.00000 0.00459 0.00459 3.13791 D5 -2.87815 -0.00004 0.00000 0.01504 0.01505 -2.86310 D6 -0.79865 0.00066 -0.00000 0.01574 0.01573 -0.78292 D7 1.27867 -0.00011 -0.00000 0.01735 0.01735 1.29601 D8 0.00625 -0.00024 -0.00000 -0.00776 -0.00776 -0.00151 D9 3.13663 0.00001 -0.00000 0.00152 0.00153 3.13815 D10 -0.01364 0.00014 0.00000 0.00447 0.00447 -0.00917 D11 3.13605 -0.00002 -0.00000 -0.00080 -0.00080 3.13525 D12 -0.01199 -0.00012 -0.00000 -0.00426 -0.00426 -0.01625 D13 -3.03382 -0.00013 0.00000 -0.00778 -0.00777 -3.04160 D14 0.00349 0.00023 0.00000 0.00757 0.00757 0.01106 D15 -3.12709 -0.00001 0.00000 -0.00155 -0.00155 -3.12864 D16 0.01703 -0.00002 0.00000 -0.00022 -0.00022 0.01681 D17 -3.13222 0.00012 0.00000 0.00475 0.00475 -3.12746 D18 3.02611 0.00002 -0.00000 0.00378 0.00378 3.02989 D19 -0.12313 0.00016 -0.00000 0.00875 0.00875 -0.11438 D20 1.75436 0.00017 -0.00000 0.00636 0.00636 1.76071 D21 -0.35720 0.00006 -0.00000 0.00632 0.00632 -0.35088 D22 -2.44572 -0.00013 -0.00000 0.00400 0.00399 -2.44173 D23 -1.24218 0.00020 0.00000 0.00206 0.00206 -1.24012 D24 2.92945 0.00009 0.00000 0.00202 0.00203 2.93148 D25 0.84093 -0.00010 0.00000 -0.00030 -0.00030 0.84063 D26 0.00412 0.00014 0.00000 0.00568 0.00567 0.00979 D27 -3.07979 -0.00000 0.00000 0.00073 0.00074 -3.07905 D28 -0.00777 0.00004 0.00000 0.00174 0.00174 -0.00603 D29 -3.13667 -0.00003 -0.00000 -0.00124 -0.00125 -3.13792 D30 1.23480 -0.00048 -0.00001 -0.04202 -0.04203 1.19277 D31 -0.86657 -0.00075 -0.00001 -0.04202 -0.04203 -0.90860 D32 -2.91927 0.00057 -0.00001 -0.03892 -0.03893 -2.95820 D33 -2.96841 -0.00035 -0.00001 -0.04196 -0.04197 -3.01037 D34 1.21340 -0.00062 -0.00001 -0.04196 -0.04196 1.17144 D35 -0.83929 0.00070 -0.00001 -0.03886 -0.03886 -0.87816 D36 -0.86584 -0.00030 -0.00001 -0.03975 -0.03976 -0.90560 D37 -2.96721 -0.00057 -0.00001 -0.03975 -0.03976 -3.00697 D38 1.26327 0.00075 -0.00001 -0.03665 -0.03666 1.22661 D39 -0.03629 -0.00017 -0.00000 -0.00992 -0.00992 -0.04621 D40 -3.09137 -0.00041 0.00000 -0.01536 -0.01536 -3.10672 D41 1.98980 -0.00031 -0.00001 -0.00918 -0.00918 1.98062 D42 -1.06528 -0.00055 -0.00000 -0.01462 -0.01462 -1.07990 D43 -2.17684 -0.00094 -0.00000 -0.01427 -0.01427 -2.19111 D44 1.05127 -0.00118 0.00000 -0.01971 -0.01971 1.03156 D45 0.09554 -0.00003 0.00000 0.00150 0.00151 0.09704 D46 -3.03511 0.00001 0.00000 0.00340 0.00340 -3.03171 D47 -1.95808 0.00003 -0.00000 0.00075 0.00076 -1.95733 D48 1.19445 0.00007 -0.00000 0.00265 0.00265 1.19710 D49 2.23163 0.00002 -0.00000 0.00291 0.00291 2.23453 D50 -0.89902 0.00007 0.00000 0.00480 0.00480 -0.89422 D51 -3.08838 0.00015 0.00000 -0.00075 -0.00076 -3.08914 D52 -0.00242 -0.00008 -0.00000 -0.00097 -0.00098 -0.00341 D53 -0.03012 0.00019 -0.00000 0.00451 0.00449 -0.02562 D54 3.05584 -0.00003 -0.00001 0.00430 0.00427 3.06011 D55 0.05222 -0.00056 -0.00000 -0.00356 -0.00357 0.04866 D56 3.14113 0.00016 -0.00000 -0.00130 -0.00132 3.13981 D57 -3.00382 -0.00093 0.00000 -0.00926 -0.00925 -3.01307 D58 0.08509 -0.00020 0.00000 -0.00701 -0.00701 0.07808 D59 3.13159 -0.00001 -0.00000 0.00638 0.00636 3.13795 D60 -0.05972 0.00000 -0.00000 0.00335 0.00332 -0.05639 D61 0.04375 0.00018 0.00000 0.00644 0.00643 0.05018 D62 3.13563 0.00019 0.00000 0.00341 0.00339 3.13902 D63 -3.09352 -0.00014 0.00000 -0.01090 -0.01092 -3.10444 D64 0.09572 -0.00007 0.00001 -0.01121 -0.01121 0.08451 D65 0.09862 -0.00018 0.00000 -0.00790 -0.00791 0.09070 D66 -2.99533 -0.00011 0.00001 -0.00821 -0.00820 -3.00354 D67 -0.04432 0.00015 -0.00000 0.00514 0.00514 -0.03918 D68 3.04721 0.00007 -0.00000 0.00544 0.00543 3.05264 D69 3.04070 0.00066 -0.00000 0.00430 0.00430 3.04500 D70 -0.04696 0.00003 -0.00000 0.00215 0.00215 -0.04481 D71 0.09828 -0.00002 -0.00000 -0.00194 -0.00194 0.09634 D72 -3.10857 0.00008 -0.00000 0.00335 0.00336 -3.10521 D73 -3.05409 -0.00007 -0.00000 -0.00383 -0.00383 -3.05792 D74 0.02225 0.00003 -0.00000 0.00147 0.00147 0.02372 D75 0.00811 -0.00022 -0.00000 -0.00871 -0.00871 -0.00061 D76 3.13626 -0.00014 -0.00000 -0.00554 -0.00554 3.13072 D77 -3.12943 -0.00004 0.00000 -0.00328 -0.00328 -3.13272 D78 -0.00128 0.00004 0.00000 -0.00011 -0.00011 -0.00139 D79 -3.06164 0.00001 0.00000 -0.00281 -0.00280 -3.06444 D80 0.08059 0.00000 0.00000 -0.00297 -0.00297 0.07762 D81 0.09415 -0.00008 0.00000 -0.00614 -0.00614 0.08802 D82 -3.04681 -0.00008 0.00000 -0.00630 -0.00630 -3.05311 D83 -3.13869 0.00001 -0.00000 0.00018 0.00018 -3.13851 D84 0.00903 0.00001 0.00000 0.00010 0.00010 0.00913 D85 0.00227 0.00001 0.00000 0.00035 0.00035 0.00261 D86 -3.13320 0.00001 0.00000 0.00026 0.00027 -3.13293 D87 3.13907 -0.00001 0.00000 -0.00032 -0.00032 3.13875 D88 -0.00091 -0.00001 -0.00000 -0.00008 -0.00008 -0.00099 D89 -0.00190 -0.00001 -0.00000 -0.00048 -0.00048 -0.00239 D90 3.14131 -0.00001 -0.00000 -0.00025 -0.00025 3.14106 D91 -0.00101 -0.00000 -0.00000 0.00006 0.00006 -0.00095 D92 -3.14072 -0.00000 0.00000 -0.00002 -0.00002 -3.14074 D93 3.13458 -0.00000 -0.00000 0.00014 0.00014 3.13472 D94 -0.00513 -0.00000 -0.00000 0.00006 0.00006 -0.00507 D95 -0.00063 -0.00001 -0.00000 -0.00033 -0.00033 -0.00096 D96 3.14146 -0.00000 0.00000 -0.00016 -0.00016 3.14129 D97 3.13908 -0.00001 -0.00000 -0.00025 -0.00025 3.13883 D98 -0.00202 -0.00000 -0.00000 -0.00008 -0.00008 -0.00210 D99 0.00099 0.00001 0.00000 0.00020 0.00020 0.00119 D100 3.14155 0.00001 0.00000 0.00023 0.00023 -3.14141 D101 -3.14110 0.00000 -0.00000 0.00003 0.00003 -3.14107 D102 -0.00054 0.00000 0.00000 0.00006 0.00006 -0.00047 D103 0.00029 0.00000 0.00000 0.00021 0.00021 0.00050 D104 3.14025 0.00000 0.00000 -0.00003 -0.00003 3.14022 D105 -3.14027 0.00000 -0.00000 0.00018 0.00018 -3.14009 D106 -0.00031 0.00000 0.00000 -0.00006 -0.00006 -0.00037 Item Value Threshold Converged? Maximum Force 0.003262 0.000002 NO RMS Force 0.000581 0.000001 NO Maximum Displacement 0.189694 0.000006 NO RMS Displacement 0.033590 0.000004 NO Predicted change in Energy=-1.813148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.241069 5.339699 7.760978 2 9 0 -0.246627 7.390776 1.464880 3 9 0 3.032560 10.102948 4.832339 4 8 0 2.770936 5.901685 5.071645 5 1 0 1.827435 5.708025 5.016406 6 7 0 4.882816 6.199020 1.532341 7 7 0 4.829281 8.217607 2.546936 8 7 0 4.714670 7.223300 3.454196 9 7 0 1.908656 7.711345 8.762279 10 7 0 -0.157005 9.198383 15.900303 11 6 0 4.934979 7.550219 1.416184 12 6 0 4.736175 6.032853 2.831683 13 6 0 4.450869 7.516180 4.838712 14 6 0 2.957261 7.291432 5.168428 15 6 0 2.064960 8.067368 4.153620 16 6 0 1.259775 7.361983 3.260043 17 6 0 0.528196 8.077737 2.330795 18 6 0 0.522364 9.468985 2.306724 19 6 0 1.350706 10.172815 3.165399 20 6 0 2.112925 9.452232 4.041921 21 6 0 2.607305 7.814738 6.498031 22 6 0 2.243509 7.098850 7.617893 23 6 0 1.799967 5.498127 9.370925 24 6 0 1.663539 6.843672 9.745228 25 6 0 1.275998 7.320328 11.077850 26 6 0 1.102746 6.437639 12.146917 27 6 0 0.733698 6.908690 13.393426 28 6 0 0.534157 8.278366 13.583349 29 6 0 0.707251 9.170018 12.520426 30 6 0 1.075873 8.688832 11.278868 31 6 0 0.152548 8.768774 14.869321 32 1 0 5.055822 8.056323 0.472909 33 1 0 4.645658 5.100713 3.361388 34 1 0 1.226167 6.283738 3.234617 35 1 0 -0.176073 9.959089 1.634659 36 1 0 2.623278 8.888384 6.620894 37 1 0 1.648320 4.623798 9.982152 38 1 0 1.259322 5.376700 12.018451 39 1 0 0.601393 6.223968 14.217742 40 1 0 0.551982 10.227808 12.672374 41 1 0 1.211226 9.367830 10.450333 42 1 0 4.729504 8.547960 5.014382 43 1 0 5.039811 6.857068 5.473053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073641 0.000000 3 F 5.647294 5.426668 0.000000 4 O 2.798053 4.932731 4.216199 0.000000 5 H 2.799899 4.443728 4.560873 0.964753 0.000000 6 N 6.820057 5.266500 5.436368 4.132205 4.659950 7 N 6.493645 5.255411 3.464936 3.996804 4.626809 8 N 5.311782 5.347887 3.608483 2.853228 3.615617 9 N 2.595728 7.615776 4.735753 4.199902 4.248700 10 N 9.321416 14.548433 11.553847 11.691915 11.600854 11 C 7.238782 5.184288 4.669662 4.556660 5.100207 12 C 5.568121 5.342324 4.844648 2.982750 3.652300 13 C 4.261446 5.784889 2.950087 2.341587 3.191145 14 C 3.323177 4.898065 2.832534 1.405518 1.951101 15 C 4.525950 3.609783 2.353826 2.455882 2.523354 16 C 5.031002 2.343648 3.623227 2.774524 2.478432 17 C 6.318043 1.349842 4.078118 4.156603 3.809995 18 C 7.053640 2.370444 3.616866 5.042469 4.815642 19 C 6.728380 3.630837 2.369009 4.888086 4.856733 20 C 5.546236 4.056875 1.376197 3.754957 3.879461 21 C 2.802674 5.801490 2.862041 2.391888 2.691032 22 C 1.764961 6.644213 4.172112 2.862649 2.979135 23 C 1.676782 8.383091 6.581977 4.425997 4.359662 24 C 2.555919 8.515410 6.052567 4.894491 4.866037 25 C 3.981945 9.733064 7.059383 6.349952 6.296404 26 C 4.662372 10.809033 8.406053 7.289004 7.204284 27 C 6.038077 11.978466 9.422328 8.626496 8.533014 28 C 6.741611 12.175990 9.281772 9.115970 9.037242 29 C 6.298911 11.238357 8.086044 8.391969 8.339696 30 C 4.994989 9.987407 6.883755 7.012206 6.976280 31 C 8.163884 13.480996 10.526894 10.539004 10.452434 32 H 8.271567 5.435341 5.223686 5.568801 6.048169 33 H 5.019518 5.724997 5.457852 2.661037 3.324198 34 H 4.733833 2.554726 4.516872 2.430421 1.966657 35 H 8.044446 2.574886 4.532237 6.079495 5.789802 36 H 3.746870 6.087993 2.200365 3.367840 3.649990 37 H 2.407795 9.153737 7.645769 5.196762 5.085888 38 H 4.369356 10.849066 8.781913 7.128723 7.032863 39 H 6.720139 12.834176 10.442359 9.405418 9.296987 40 H 7.132211 11.588548 8.224051 9.022759 8.981596 41 H 4.951671 9.315172 5.951429 6.586133 6.580384 42 H 4.901942 6.220926 2.308842 3.292725 4.060448 43 H 3.920455 6.655578 3.869795 2.494330 3.442120 6 7 8 9 10 6 N 0.000000 7 N 2.259860 0.000000 8 N 2.184250 1.350890 0.000000 9 N 7.962711 6.885988 6.023923 0.000000 10 N 15.518837 14.287665 13.510727 7.578233 0.000000 11 C 1.357186 1.317262 2.075790 7.946679 15.441323 12 C 1.318106 2.205199 1.343559 6.781163 14.309180 13 C 3.585189 2.426403 1.439533 4.679243 12.100459 14 C 4.257024 3.351788 2.455956 3.767182 11.336148 15 C 4.278100 3.200855 2.867509 4.625032 12.008367 16 C 4.178979 3.739249 3.463124 5.551370 12.851296 17 C 4.809348 4.308783 4.417992 6.588164 13.632934 18 C 5.505078 4.491456 4.892363 6.832664 13.613235 19 C 5.561810 4.038047 4.483224 6.139643 12.860812 20 C 4.955167 3.337344 3.476008 5.035295 12.076351 21 C 5.696190 4.550894 3.749096 2.371838 9.897403 22 C 6.693996 5.801072 4.843397 1.340484 8.875180 23 C 8.452136 7.946014 6.817580 2.297954 7.755927 24 C 8.844819 7.982795 7.002185 1.333839 6.836958 25 C 10.265633 9.284795 8.363850 2.432081 5.369976 26 C 11.270098 10.450598 9.445987 3.705077 4.826653 27 C 12.585871 11.667622 10.711462 4.844822 3.510053 28 C 12.979265 11.842896 11.008615 5.045144 2.586969 29 C 12.124364 10.833685 10.101765 4.206516 3.488740 30 C 10.755778 9.516131 8.752949 2.825283 4.810124 31 C 14.382424 13.191542 12.389775 6.441897 1.159013 32 H 2.145204 2.092587 3.114223 8.873405 16.324287 33 H 2.146610 3.226776 2.125736 6.593649 14.038549 34 H 4.034354 4.146708 3.619482 5.749687 13.070115 35 H 6.304042 5.377599 5.891911 7.758957 14.285924 36 H 6.183168 4.681188 4.144201 2.545905 9.691930 37 H 9.183822 8.849656 7.666428 3.329986 7.694838 38 H 11.124946 10.513085 9.417846 4.058923 5.628501 39 H 13.388451 12.572086 11.565969 5.803732 3.500475 40 H 12.612993 11.174108 10.551296 4.843758 3.461489 41 H 10.151478 8.767954 8.112895 2.465741 5.621650 42 H 4.203050 2.491460 2.046735 4.764855 11.950076 43 H 3.998360 3.233813 2.077408 4.620923 11.883442 11 12 13 14 15 11 C 0.000000 12 C 2.084601 0.000000 13 C 3.456765 2.511937 0.000000 14 C 4.249433 3.195142 1.545991 0.000000 15 C 3.999751 3.608623 2.542778 1.558241 0.000000 16 C 4.116112 3.746390 3.563573 2.555068 1.394407 17 C 4.531504 4.705266 4.689601 3.817172 2.384207 18 C 4.893454 5.462489 5.065329 4.342789 2.784808 19 C 4.773341 5.358364 4.412335 3.859471 2.433033 20 C 4.298388 4.476413 3.138336 2.578950 1.390190 21 C 5.595821 4.598839 2.498241 1.471110 2.419551 22 C 6.775614 5.500685 3.573576 2.558595 3.601541 23 C 8.793025 7.188111 5.625013 4.713412 5.821640 24 C 8.976330 7.608917 5.682902 4.777164 5.738000 25 C 10.333866 9.034915 7.003214 6.144001 7.008958 26 C 11.448690 10.006960 8.110675 7.271004 8.214297 27 C 12.708920 11.328607 9.347167 8.528852 9.406849 28 C 12.959064 11.760001 9.611984 8.812285 9.555505 29 C 11.991732 10.951976 8.703941 7.914765 8.547670 30 C 10.651839 9.581595 7.364870 6.544449 7.220365 31 C 14.329809 13.168129 10.984428 10.205698 10.907591 32 H 1.077270 3.124167 4.440491 5.199703 4.742679 33 H 3.141275 1.075949 2.838118 3.303836 4.011069 34 H 4.320413 3.541957 3.806671 2.784198 2.174735 35 H 5.654488 6.401436 6.135336 5.424178 3.866006 36 H 5.850099 5.193892 2.898138 2.184366 2.659554 37 H 9.630258 7.915143 6.532620 5.656990 6.782591 38 H 11.429904 9.844580 8.143218 7.312456 8.351306 39 H 13.580089 12.115086 10.220298 9.411678 10.335701 40 H 12.372630 11.486702 9.160814 8.409333 8.917723 41 H 9.939109 9.032783 6.739004 5.937894 6.486036 42 H 3.739617 3.330162 1.083082 2.177943 2.841069 43 H 4.116993 2.783588 1.087966 2.149065 3.472098 16 17 18 19 20 16 C 0.000000 17 C 1.382394 0.000000 18 C 2.427355 1.391469 0.000000 19 C 2.813895 2.400508 1.385225 0.000000 20 C 2.389214 2.707131 2.353949 1.366934 0.000000 21 C 3.536297 4.664518 4.964934 4.271535 2.993038 22 C 4.475246 5.643929 6.065344 5.483709 4.282877 23 C 6.411602 7.604947 8.203836 7.782230 6.643130 24 C 6.518381 7.601693 7.970313 7.380732 6.287626 25 C 7.817935 8.811575 9.061862 8.411251 7.399308 26 C 8.936197 9.968766 10.312871 9.730401 8.706274 27 C 10.157150 11.126128 11.380454 10.753964 9.788898 28 C 10.389270 11.254344 11.339312 10.620234 9.742141 29 C 9.451401 10.249572 10.219749 9.430597 8.598873 30 C 8.129938 8.985622 9.022992 8.252643 7.350623 31 C 11.746504 12.563172 12.587530 11.848574 11.024644 32 H 4.760272 4.894037 5.090258 5.045486 4.831878 33 H 4.072814 5.184428 6.098825 6.051558 5.080707 34 H 1.079068 2.126615 3.391478 3.891686 3.387837 35 H 3.383562 2.126050 1.086134 2.172532 3.360257 36 H 3.935017 4.842672 4.833529 3.899955 2.688770 37 H 7.268794 8.469217 9.146355 8.794787 7.669157 38 H 8.980594 10.083691 10.564447 10.069141 8.997979 39 H 11.036291 12.030850 12.345394 11.760492 10.782104 40 H 9.864375 10.562748 10.393430 9.540627 8.804702 41 H 7.464988 8.249713 8.173318 7.330601 6.472088 42 H 4.064882 5.007368 5.087212 4.180332 2.934258 43 H 4.409198 5.631917 6.103694 5.470735 4.165294 21 22 23 24 25 21 C 0.000000 22 C 1.378018 0.000000 23 C 3.777830 2.414987 0.000000 24 C 3.518230 2.219692 1.403284 0.000000 25 C 4.794951 3.599505 2.551186 1.467403 0.000000 26 C 6.005832 4.717055 3.012463 2.499493 1.397162 27 C 7.202624 5.972644 4.393988 3.765393 2.413592 28 C 7.396933 6.316630 5.203510 4.250297 2.783108 29 C 6.458810 5.539374 4.959453 3.745410 2.413681 30 C 5.095657 4.158624 3.787500 2.470226 1.397591 31 C 8.775791 7.729423 6.606321 5.678507 4.211340 32 H 6.508126 7.738000 9.814257 9.947562 11.282443 33 H 4.621618 5.280218 6.661113 7.258399 8.707760 34 H 3.860230 4.573019 6.212946 6.549265 7.911593 35 H 5.999818 7.059351 9.146296 8.880952 9.911883 36 H 1.080770 2.083426 4.442336 3.855309 4.913087 37 H 4.820876 3.474169 1.077519 2.232533 2.934357 38 H 6.183536 4.826938 2.704891 2.735497 2.159328 39 H 8.133153 6.857111 5.045301 4.638489 3.393527 40 H 6.940444 6.180568 5.901433 4.610436 3.394134 41 H 4.470103 3.773142 4.060337 2.659536 2.142484 42 H 2.691201 3.880511 6.071502 5.889452 7.085156 43 H 2.807989 3.532436 5.247544 5.445261 6.767175 26 27 28 29 30 26 C 0.000000 27 C 1.382704 0.000000 28 C 2.403104 1.397104 0.000000 29 C 2.786005 2.424136 1.398145 0.000000 30 C 2.412903 2.785201 2.402618 1.381626 0.000000 31 C 3.707903 2.444568 1.428233 2.446630 3.708136 32 H 12.430986 13.672512 13.870054 12.856635 11.532944 33 H 9.566877 10.918517 11.466927 10.768393 9.397045 34 H 8.914483 10.189921 10.561897 9.737871 8.397442 35 H 11.159909 12.182004 12.087202 10.950014 9.807735 36 H 6.233386 7.304580 7.294678 6.209264 4.912332 37 H 2.876435 4.206430 5.250319 5.291178 4.305074 38 H 1.080098 2.124578 3.375565 3.866010 3.398655 39 H 2.141337 1.079744 2.151169 3.401662 3.864929 40 H 3.865854 3.401394 2.151863 1.079868 2.141207 41 H 3.387653 3.864868 3.385431 2.139721 1.079736 42 H 8.275258 9.426668 9.544675 8.538512 7.253458 43 H 7.759953 9.015409 9.386049 8.589895 7.264685 31 32 33 34 35 31 C 0.000000 32 H 15.225188 0.000000 33 H 12.887018 4.152972 0.000000 34 H 11.945476 5.043347 3.620572 0.000000 35 H 13.292145 5.687082 7.059356 4.246687 0.000000 36 H 8.611351 6.663881 5.390812 4.494771 5.817672 37 H 6.580469 10.668598 7.283268 6.961525 10.073449 38 H 4.567119 12.445615 9.299902 8.830603 11.440358 39 H 2.664968 14.564337 11.639511 11.001043 13.148748 40 H 2.667378 13.184342 11.390336 10.250925 11.064964 41 H 4.583353 10.772648 8.958614 7.847190 8.943729 42 H 10.868170 4.579646 3.823994 4.535155 6.121968 43 H 10.762426 5.141975 2.774756 4.459057 7.180616 36 37 38 39 40 36 H 0.000000 37 H 5.516818 0.000000 38 H 6.582243 2.205605 0.000000 39 H 8.300557 4.647239 2.446961 0.000000 40 H 6.534886 6.312224 4.945826 4.292009 0.000000 41 H 4.109545 4.787075 4.288407 4.944608 2.472171 42 H 2.670760 7.040702 8.435404 10.351043 8.883605 43 H 3.359079 6.068087 7.702326 9.827002 9.128676 41 42 43 41 H 0.000000 42 H 6.526870 0.000000 43 H 6.762789 1.779265 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3319825 0.0585952 0.0556941 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2821.0172865323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2820.9821530211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.028195 0.016073 -0.007208 Rot= 1.000000 -0.000323 0.000022 0.000922 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1684 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2707 1637. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80624754 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000466268 -0.000801535 -0.000790687 2 9 0.000500710 0.000420391 0.000344978 3 9 -0.000060553 0.000005427 0.000770886 4 8 -0.000154820 -0.000970337 0.001048246 5 1 -0.000143611 0.000004821 0.000008737 6 7 0.000495344 0.000576902 0.000781300 7 7 0.000599916 -0.000630587 -0.000504495 8 7 -0.000898423 -0.000178497 0.001325082 9 7 0.000083847 0.000123107 0.000336526 10 7 0.000007015 -0.001094520 0.000360958 11 6 -0.000654846 0.000705893 -0.001188552 12 6 0.000053431 -0.000532104 -0.000346184 13 6 0.000496335 -0.000315034 0.000011104 14 6 0.000341422 0.001402816 -0.001320409 15 6 -0.000058221 -0.001107139 0.000182783 16 6 0.000011961 0.000115746 0.000235477 17 6 -0.000578707 -0.000735707 -0.000051427 18 6 -0.000144779 0.000933664 0.000049650 19 6 0.000097691 -0.001133251 -0.000016404 20 6 -0.000004654 0.000859426 -0.000719245 21 6 -0.000257981 0.000042913 0.000682860 22 6 -0.000323342 0.000561065 0.000125337 23 6 -0.000275879 0.000120364 0.000138297 24 6 0.000325471 0.000198879 -0.000773686 25 6 0.000083935 -0.000335719 0.000004246 26 6 -0.000099737 0.000042703 0.000236709 27 6 0.000177501 -0.000186657 -0.000613897 28 6 -0.000061618 -0.001092099 0.000679558 29 6 0.000050959 0.000016226 -0.000220780 30 6 -0.000159197 0.000489393 0.000419727 31 6 0.000033214 0.002282270 -0.000909351 32 1 0.000073644 0.000051646 -0.000075006 33 1 -0.000028605 0.000072369 0.000017420 34 1 0.000057343 -0.000041436 -0.000279411 35 1 0.000103677 0.000045771 -0.000050582 36 1 -0.000023525 0.000184390 -0.000051595 37 1 -0.000031327 0.000062285 -0.000001003 38 1 0.000009747 -0.000058297 -0.000020712 39 1 0.000007485 -0.000047516 0.000005132 40 1 -0.000011126 0.000072818 0.000029220 41 1 0.000013713 -0.000039572 0.000029084 42 1 -0.000181814 -0.000067499 0.000136671 43 1 0.000062135 -0.000023778 -0.000026560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282270 RMS 0.000516606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002514683 RMS 0.000347363 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 DE= -1.03D-04 DEPred=-1.81D-04 R= 5.70D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.8442D-01 4.3226D-01 Trust test= 5.70D-01 RLast= 1.44D-01 DXMaxT set to 1.84D-01 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00270 0.00894 0.01164 0.01201 0.01212 Eigenvalues --- 0.01380 0.01482 0.01601 0.01633 0.01715 Eigenvalues --- 0.01756 0.01841 0.01872 0.01968 0.02089 Eigenvalues --- 0.02109 0.02122 0.02125 0.02184 0.02192 Eigenvalues --- 0.02217 0.02225 0.02225 0.02240 0.02254 Eigenvalues --- 0.02256 0.02259 0.02265 0.02285 0.02336 Eigenvalues --- 0.02357 0.02437 0.02498 0.02542 0.02563 Eigenvalues --- 0.02919 0.03770 0.04752 0.05516 0.06849 Eigenvalues --- 0.06887 0.08016 0.09220 0.11384 0.12664 Eigenvalues --- 0.15943 0.15987 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16012 0.16044 Eigenvalues --- 0.16172 0.17188 0.19179 0.22001 0.22050 Eigenvalues --- 0.22854 0.22981 0.23466 0.23535 0.23735 Eigenvalues --- 0.23776 0.23935 0.24517 0.24876 0.24946 Eigenvalues --- 0.24961 0.24992 0.24999 0.24999 0.26043 Eigenvalues --- 0.27256 0.27685 0.28134 0.28610 0.34061 Eigenvalues --- 0.34767 0.34908 0.35441 0.35496 0.35775 Eigenvalues --- 0.35866 0.35884 0.35941 0.35951 0.35984 Eigenvalues --- 0.36032 0.36295 0.36311 0.36388 0.37823 Eigenvalues --- 0.40105 0.41263 0.42146 0.42907 0.42962 Eigenvalues --- 0.43895 0.44324 0.44962 0.46074 0.46261 Eigenvalues --- 0.46574 0.47013 0.47279 0.47315 0.48689 Eigenvalues --- 0.48964 0.49372 0.52027 0.52213 0.52800 Eigenvalues --- 0.53807 0.54240 0.54604 0.56341 0.57286 Eigenvalues --- 0.59979 0.63590 1.28744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.20476382D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90347 0.09653 Iteration 1 RMS(Cart)= 0.01047547 RMS(Int)= 0.00027807 Iteration 2 RMS(Cart)= 0.00027825 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33529 0.00043 -0.00000 0.00170 0.00169 3.33699 R2 3.16866 0.00021 0.00031 -0.00071 -0.00040 3.16826 R3 2.55083 -0.00072 -0.00017 -0.00018 -0.00035 2.55048 R4 2.60064 0.00040 -0.00074 0.00404 0.00331 2.60394 R5 1.82312 0.00014 -0.00013 0.00106 0.00093 1.82405 R6 2.65604 0.00092 0.00021 0.00080 0.00101 2.65706 R7 2.56471 -0.00002 0.00009 -0.00058 -0.00049 2.56422 R8 2.49086 0.00019 0.00001 0.00046 0.00047 2.49133 R9 2.55281 0.00077 0.00007 0.00098 0.00105 2.55387 R10 2.48927 -0.00014 -0.00006 0.00022 0.00016 2.48943 R11 2.53896 0.00018 -0.00001 0.00004 0.00004 2.53900 R12 2.72032 -0.00009 0.00005 -0.00051 -0.00046 2.71986 R13 2.53315 -0.00034 -0.00035 0.00124 0.00089 2.53404 R14 2.52059 -0.00069 0.00036 -0.00263 -0.00227 2.51832 R15 2.19022 -0.00009 0.00004 -0.00027 -0.00023 2.18999 R16 2.03575 0.00010 -0.00003 0.00050 0.00046 2.03621 R17 2.03325 -0.00005 -0.00007 0.00044 0.00037 2.03362 R18 2.92150 -0.00004 -0.00007 -0.00021 -0.00027 2.92123 R19 2.04673 -0.00009 -0.00008 0.00062 0.00055 2.04727 R20 2.05596 0.00003 -0.00009 0.00047 0.00038 2.05634 R21 2.94465 -0.00059 0.00098 -0.00660 -0.00562 2.93903 R22 2.77999 -0.00011 -0.00049 0.00310 0.00261 2.78260 R23 2.63505 -0.00002 -0.00016 0.00082 0.00066 2.63571 R24 2.62708 0.00023 0.00029 -0.00104 -0.00075 2.62633 R25 2.61235 0.00015 -0.00001 0.00041 0.00040 2.61274 R26 2.03914 0.00005 -0.00003 0.00037 0.00034 2.03948 R27 2.62949 0.00045 0.00042 -0.00132 -0.00090 2.62860 R28 2.61770 -0.00047 -0.00055 0.00185 0.00130 2.61900 R29 2.05250 -0.00002 -0.00008 0.00039 0.00031 2.05281 R30 2.58313 -0.00057 -0.00036 0.00095 0.00058 2.58372 R31 2.60408 -0.00103 0.00012 -0.00166 -0.00154 2.60254 R32 2.04236 0.00018 -0.00003 0.00018 0.00015 2.04251 R33 2.65182 0.00011 -0.00042 0.00205 0.00163 2.65345 R34 2.03622 -0.00005 -0.00006 0.00024 0.00018 2.03639 R35 2.77299 0.00000 0.00007 -0.00038 -0.00031 2.77268 R36 2.64025 -0.00009 0.00007 -0.00051 -0.00044 2.63981 R37 2.64106 0.00041 0.00010 0.00014 0.00024 2.64130 R38 2.61293 -0.00032 -0.00009 -0.00008 -0.00016 2.61277 R39 2.04109 0.00006 -0.00007 0.00052 0.00046 2.04155 R40 2.64014 0.00029 0.00011 -0.00011 -0.00000 2.64014 R41 2.04042 0.00003 -0.00005 0.00033 0.00029 2.04071 R42 2.64211 -0.00002 0.00003 -0.00019 -0.00016 2.64196 R43 2.69897 -0.00010 -0.00011 0.00040 0.00029 2.69926 R44 2.61089 -0.00035 -0.00009 -0.00005 -0.00014 2.61076 R45 2.04065 0.00008 -0.00003 0.00034 0.00031 2.04097 R46 2.04040 -0.00005 -0.00006 0.00023 0.00017 2.04057 A1 1.55483 -0.00073 -0.00028 -0.00032 -0.00059 1.55423 A2 1.90930 -0.00006 0.00032 -0.00219 -0.00187 1.90743 A3 1.78662 0.00084 0.00002 0.00323 0.00324 1.78986 A4 1.78279 0.00086 0.00001 0.00376 0.00377 1.78655 A5 1.91732 -0.00060 0.00001 -0.00213 -0.00212 1.91520 A6 2.10799 -0.00016 -0.00009 0.00100 0.00091 2.10890 A7 2.25084 0.00077 0.00003 0.00164 0.00167 2.25251 A8 1.95822 -0.00056 -0.00034 0.00018 -0.00016 1.95806 A9 2.01292 -0.00091 -0.00002 -0.00421 -0.00423 2.00869 A10 2.14955 0.00046 0.00001 0.00206 0.00207 2.15162 A11 2.12071 0.00045 0.00000 0.00215 0.00215 2.12286 A12 1.92497 -0.00019 -0.00002 -0.00061 -0.00063 1.92434 A13 2.21916 0.00015 0.00010 0.00033 0.00043 2.21959 A14 2.13905 0.00004 -0.00008 0.00028 0.00020 2.13926 A15 1.93113 -0.00008 0.00002 -0.00070 -0.00068 1.93045 A16 1.87829 0.00002 -0.00001 0.00025 0.00023 1.87852 A17 1.91592 0.00012 0.00011 0.00082 0.00092 1.91684 A18 1.93098 -0.00023 -0.00001 -0.00200 -0.00201 1.92896 A19 1.88658 0.00016 0.00012 0.00023 0.00035 1.88693 A20 1.92122 0.00000 -0.00023 0.00144 0.00121 1.92243 A21 1.83085 0.00015 -0.00006 0.00147 0.00141 1.83226 A22 1.95154 0.00038 0.00005 0.00028 0.00033 1.95187 A23 1.96322 -0.00045 -0.00040 -0.00017 -0.00057 1.96265 A24 1.91978 -0.00002 -0.00005 -0.00010 -0.00015 1.91964 A25 1.95074 0.00011 0.00040 -0.00207 -0.00167 1.94907 A26 1.84965 -0.00016 0.00007 0.00052 0.00059 1.85024 A27 2.08990 0.00097 -0.00043 0.00330 0.00286 2.09277 A28 2.12777 -0.00100 0.00016 -0.00237 -0.00221 2.12556 A29 2.06277 0.00003 0.00023 -0.00094 -0.00071 2.06206 A30 2.06512 -0.00018 0.00033 -0.00183 -0.00151 2.06361 A31 2.13953 0.00026 -0.00037 0.00220 0.00182 2.14135 A32 2.07721 -0.00009 0.00005 -0.00051 -0.00047 2.07675 A33 2.06177 0.00004 -0.00001 0.00029 0.00027 2.06205 A34 2.08902 -0.00012 0.00026 -0.00163 -0.00138 2.08764 A35 2.13120 0.00009 -0.00023 0.00155 0.00132 2.13252 A36 2.08839 -0.00031 -0.00074 0.00236 0.00162 2.09001 A37 2.05394 0.00021 0.00043 -0.00112 -0.00070 2.05324 A38 2.13983 0.00010 0.00031 -0.00107 -0.00076 2.13907 A39 2.05227 0.00046 0.00151 -0.00560 -0.00409 2.04818 A40 2.03525 -0.00031 0.00088 -0.00441 -0.00354 2.03171 A41 2.08479 0.00041 0.00029 -0.00021 0.00008 2.08486 A42 2.16207 -0.00009 -0.00118 0.00486 0.00368 2.16575 A43 2.23001 -0.00117 -0.00031 -0.00094 -0.00125 2.22876 A44 2.04048 0.00052 0.00036 -0.00026 0.00010 2.04058 A45 2.01263 0.00065 -0.00005 0.00120 0.00115 2.01378 A46 1.96694 0.00077 0.00041 -0.00031 0.00010 1.96704 A47 2.19450 -0.00096 -0.00040 0.00042 0.00003 2.19452 A48 2.12040 0.00019 -0.00004 -0.00005 -0.00009 2.12032 A49 1.95225 0.00018 0.00008 0.00005 0.00013 1.95238 A50 2.10018 -0.00004 -0.00024 0.00128 0.00104 2.10122 A51 2.23072 -0.00013 0.00016 -0.00134 -0.00118 2.22953 A52 1.99250 0.00035 0.00013 0.00038 0.00051 1.99300 A53 2.10189 -0.00020 -0.00018 0.00030 0.00012 2.10201 A54 2.18876 -0.00015 0.00004 -0.00066 -0.00061 2.18814 A55 2.12048 -0.00006 -0.00017 0.00059 0.00042 2.12090 A56 2.07888 0.00004 0.00014 -0.00045 -0.00031 2.07857 A57 2.08382 0.00001 0.00003 -0.00014 -0.00011 2.08371 A58 2.10327 -0.00009 -0.00002 -0.00009 -0.00011 2.10317 A59 2.10782 0.00003 0.00003 -0.00017 -0.00014 2.10768 A60 2.07207 0.00006 -0.00001 0.00026 0.00025 2.07232 A61 2.08824 0.00010 -0.00006 0.00059 0.00054 2.08877 A62 2.10007 -0.00009 -0.00007 0.00012 0.00005 2.10012 A63 2.09488 -0.00002 0.00013 -0.00072 -0.00059 2.09430 A64 2.09924 -0.00001 0.00012 -0.00074 -0.00062 2.09862 A65 2.09115 0.00051 -0.00001 0.00115 0.00114 2.09229 A66 2.09280 -0.00050 -0.00011 -0.00041 -0.00053 2.09227 A67 2.08758 -0.00007 -0.00010 0.00042 0.00032 2.08790 A68 2.09431 0.00001 0.00014 -0.00077 -0.00063 2.09368 A69 2.10129 0.00005 -0.00004 0.00035 0.00031 2.10160 A70 2.10422 0.00005 0.00003 -0.00005 -0.00002 2.10420 A71 2.07996 -0.00004 0.00007 -0.00060 -0.00053 2.07943 A72 2.09901 -0.00001 -0.00010 0.00065 0.00055 2.09956 A73 3.17097 -0.00251 -0.00346 -0.05990 -0.06336 3.10761 A74 3.14206 -0.00005 -0.00010 -0.00077 -0.00087 3.14119 D1 -0.00854 0.00016 0.00086 -0.00266 -0.00179 -0.01033 D2 3.07764 0.00011 0.00038 -0.00132 -0.00094 3.07670 D3 0.00499 -0.00016 -0.00092 0.00329 0.00237 0.00736 D4 3.13791 -0.00005 -0.00044 0.00169 0.00125 3.13915 D5 -2.86310 -0.00011 -0.00145 0.01054 0.00908 -2.85402 D6 -0.78292 0.00016 -0.00152 0.01145 0.00994 -0.77298 D7 1.29601 -0.00008 -0.00167 0.01221 0.01053 1.30654 D8 -0.00151 0.00035 0.00075 0.00205 0.00280 0.00128 D9 3.13815 -0.00006 -0.00015 -0.00111 -0.00126 3.13689 D10 -0.00917 -0.00020 -0.00043 -0.00079 -0.00122 -0.01040 D11 3.13525 -0.00011 0.00008 -0.00247 -0.00240 3.13285 D12 -0.01625 0.00020 0.00041 0.00172 0.00213 -0.01412 D13 -3.04160 0.00001 0.00075 -0.00255 -0.00180 -3.04339 D14 0.01106 -0.00035 -0.00073 -0.00237 -0.00309 0.00797 D15 -3.12864 0.00006 0.00015 0.00074 0.00089 -3.12775 D16 0.01681 -0.00001 0.00002 -0.00063 -0.00061 0.01620 D17 -3.12746 -0.00009 -0.00046 0.00096 0.00050 -3.12696 D18 3.02989 0.00010 -0.00036 0.00400 0.00363 3.03352 D19 -0.11438 0.00002 -0.00084 0.00559 0.00474 -0.10964 D20 1.76071 -0.00017 -0.00061 0.00192 0.00131 1.76202 D21 -0.35088 0.00014 -0.00061 0.00464 0.00403 -0.34685 D22 -2.44173 0.00006 -0.00039 0.00228 0.00190 -2.43983 D23 -1.24012 -0.00027 -0.00020 -0.00296 -0.00316 -1.24328 D24 2.93148 0.00004 -0.00020 -0.00025 -0.00044 2.93103 D25 0.84063 -0.00005 0.00003 -0.00260 -0.00257 0.83805 D26 0.00979 -0.00011 -0.00055 0.00122 0.00067 0.01046 D27 -3.07905 -0.00003 -0.00007 -0.00007 -0.00014 -3.07920 D28 -0.00603 -0.00000 -0.00017 0.00134 0.00117 -0.00486 D29 -3.13792 0.00003 0.00012 -0.00070 -0.00058 -3.13850 D30 1.19277 0.00056 0.00406 0.00063 0.00468 1.19746 D31 -0.90860 0.00004 0.00406 -0.00050 0.00356 -0.90504 D32 -2.95820 0.00018 0.00376 0.00019 0.00395 -2.95425 D33 -3.01037 0.00039 0.00405 -0.00080 0.00325 -3.00712 D34 1.17144 -0.00013 0.00405 -0.00193 0.00212 1.17357 D35 -0.87816 0.00001 0.00375 -0.00123 0.00252 -0.87564 D36 -0.90560 0.00036 0.00384 -0.00010 0.00374 -0.90185 D37 -3.00697 -0.00017 0.00384 -0.00122 0.00262 -3.00436 D38 1.22661 -0.00003 0.00354 -0.00053 0.00301 1.22962 D39 -0.04621 -0.00054 0.00096 -0.00443 -0.00348 -0.04968 D40 -3.10672 -0.00058 0.00148 -0.00411 -0.00263 -3.10935 D41 1.98062 -0.00014 0.00089 -0.00252 -0.00163 1.97899 D42 -1.07990 -0.00018 0.00141 -0.00219 -0.00078 -1.08068 D43 -2.19111 -0.00011 0.00138 -0.00474 -0.00337 -2.19448 D44 1.03156 -0.00015 0.00190 -0.00442 -0.00251 1.02905 D45 0.09704 -0.00008 -0.00015 0.00122 0.00107 0.09812 D46 -3.03171 -0.00008 -0.00033 0.00127 0.00094 -3.03077 D47 -1.95733 -0.00005 -0.00007 0.00086 0.00079 -1.95654 D48 1.19710 -0.00004 -0.00026 0.00091 0.00065 1.19776 D49 2.23453 0.00001 -0.00028 0.00182 0.00154 2.23607 D50 -0.89422 0.00001 -0.00046 0.00186 0.00140 -0.89282 D51 -3.08914 0.00003 0.00007 0.00017 0.00025 -3.08889 D52 -0.00341 -0.00012 0.00010 -0.00292 -0.00283 -0.00623 D53 -0.02562 0.00002 -0.00043 -0.00022 -0.00065 -0.02627 D54 3.06011 -0.00013 -0.00041 -0.00331 -0.00372 3.05639 D55 0.04866 -0.00041 0.00034 -0.00800 -0.00765 0.04101 D56 3.13981 0.00004 0.00013 -0.00236 -0.00223 3.13758 D57 -3.01307 -0.00050 0.00089 -0.00787 -0.00698 -3.02005 D58 0.07808 -0.00004 0.00068 -0.00223 -0.00155 0.07653 D59 3.13795 -0.00014 -0.00061 -0.00078 -0.00140 3.13655 D60 -0.05639 0.00003 -0.00032 0.00382 0.00350 -0.05289 D61 0.05018 -0.00001 -0.00062 0.00210 0.00148 0.05165 D62 3.13902 0.00016 -0.00033 0.00670 0.00638 -3.13779 D63 -3.10444 0.00011 0.00105 0.00006 0.00111 -3.10332 D64 0.08451 0.00005 0.00108 -0.00389 -0.00281 0.08170 D65 0.09070 -0.00007 0.00076 -0.00467 -0.00391 0.08680 D66 -3.00354 -0.00013 0.00079 -0.00862 -0.00783 -3.01136 D67 -0.03918 0.00005 -0.00050 0.00206 0.00156 -0.03761 D68 3.05264 0.00011 -0.00052 0.00622 0.00569 3.05833 D69 3.04500 0.00046 -0.00041 0.00701 0.00660 3.05160 D70 -0.04481 0.00002 -0.00021 0.00133 0.00112 -0.04369 D71 0.09634 -0.00007 0.00019 -0.00353 -0.00334 0.09299 D72 -3.10521 -0.00011 -0.00032 -0.00209 -0.00241 -3.10763 D73 -3.05792 -0.00008 0.00037 -0.00359 -0.00322 -3.06114 D74 0.02372 -0.00012 -0.00014 -0.00215 -0.00229 0.02143 D75 -0.00061 0.00013 0.00084 -0.00342 -0.00258 -0.00318 D76 3.13072 0.00010 0.00053 -0.00125 -0.00072 3.13000 D77 -3.13272 0.00001 0.00032 -0.00169 -0.00137 -3.13409 D78 -0.00139 -0.00002 0.00001 0.00048 0.00049 -0.00090 D79 -3.06444 -0.00005 0.00027 -0.00263 -0.00236 -3.06680 D80 0.07762 -0.00004 0.00029 -0.00279 -0.00251 0.07511 D81 0.08802 -0.00002 0.00059 -0.00492 -0.00432 0.08369 D82 -3.05311 -0.00001 0.00061 -0.00508 -0.00447 -3.05758 D83 -3.13851 -0.00000 -0.00002 -0.00008 -0.00010 -3.13861 D84 0.00913 0.00000 -0.00001 0.00000 -0.00001 0.00912 D85 0.00261 -0.00001 -0.00003 0.00008 0.00005 0.00266 D86 -3.13293 -0.00000 -0.00003 0.00017 0.00014 -3.13279 D87 3.13875 -0.00000 0.00003 0.00002 0.00005 3.13880 D88 -0.00099 -0.00001 0.00001 -0.00017 -0.00016 -0.00116 D89 -0.00239 0.00000 0.00005 -0.00014 -0.00010 -0.00248 D90 3.14106 -0.00000 0.00002 -0.00033 -0.00031 3.14075 D91 -0.00095 0.00000 -0.00001 0.00004 0.00004 -0.00092 D92 -3.14074 0.00000 0.00000 0.00010 0.00010 -3.14064 D93 3.13472 0.00000 -0.00001 -0.00004 -0.00006 3.13466 D94 -0.00507 0.00000 -0.00001 0.00001 0.00001 -0.00506 D95 -0.00096 0.00000 0.00003 -0.00010 -0.00007 -0.00103 D96 3.14129 0.00000 0.00002 -0.00002 -0.00001 3.14128 D97 3.13883 0.00000 0.00002 -0.00016 -0.00013 3.13870 D98 -0.00210 -0.00000 0.00001 -0.00008 -0.00007 -0.00217 D99 0.00119 -0.00000 -0.00002 0.00004 0.00002 0.00121 D100 -3.14141 -0.00000 -0.00002 0.00016 0.00014 -3.14127 D101 -3.14107 -0.00000 -0.00000 -0.00004 -0.00004 -3.14111 D102 -0.00047 0.00000 -0.00001 0.00008 0.00008 -0.00040 D103 0.00050 0.00000 -0.00002 0.00008 0.00006 0.00056 D104 3.14022 0.00001 0.00000 0.00027 0.00027 3.14050 D105 -3.14009 -0.00000 -0.00002 -0.00004 -0.00006 -3.14014 D106 -0.00037 0.00000 0.00001 0.00015 0.00016 -0.00021 Item Value Threshold Converged? Maximum Force 0.002515 0.000002 NO RMS Force 0.000347 0.000001 NO Maximum Displacement 0.106580 0.000006 NO RMS Displacement 0.010485 0.000004 NO Predicted change in Energy=-1.108177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.235123 5.340559 7.761962 2 9 0 -0.239549 7.389637 1.454470 3 9 0 3.024125 10.092486 4.843893 4 8 0 2.766718 5.897725 5.075350 5 1 0 1.822964 5.705750 5.010772 6 7 0 4.888029 6.206470 1.532090 7 7 0 4.827483 8.219755 2.549754 8 7 0 4.711058 7.224253 3.456304 9 7 0 1.905089 7.714253 8.762417 10 7 0 -0.149057 9.141983 15.926739 11 6 0 4.936338 7.557572 1.416146 12 6 0 4.737322 6.035552 2.830603 13 6 0 4.446234 7.514691 4.840887 14 6 0 2.952493 7.288354 5.168224 15 6 0 2.062817 8.059900 4.152324 16 6 0 1.260291 7.355172 3.255300 17 6 0 0.531816 8.073713 2.325451 18 6 0 0.528990 9.464483 2.300725 19 6 0 1.354063 10.169283 3.162854 20 6 0 2.110582 9.444428 4.041273 21 6 0 2.601225 7.815085 6.497657 22 6 0 2.238791 7.100519 7.617804 23 6 0 1.798222 5.501257 9.372608 24 6 0 1.661034 6.848066 9.745313 25 6 0 1.275645 7.325486 11.078103 26 6 0 1.100560 6.443685 12.147300 27 6 0 0.733685 6.916186 13.393805 28 6 0 0.538035 8.286368 13.584110 29 6 0 0.713113 9.177031 12.520791 30 6 0 1.079594 8.694708 11.279121 31 6 0 0.158599 8.779162 14.869981 32 1 0 5.059949 8.066119 0.474265 33 1 0 4.646096 5.101519 3.357242 34 1 0 1.227924 6.276835 3.225094 35 1 0 -0.162748 9.955076 1.621854 36 1 0 2.615604 8.889136 6.617858 37 1 0 1.648023 4.628382 9.986433 38 1 0 1.254152 5.382065 12.018818 39 1 0 0.599964 6.232075 14.218600 40 1 0 0.560951 10.235389 12.673104 41 1 0 1.216770 9.372866 10.450081 42 1 0 4.721610 8.547395 5.018040 43 1 0 5.035273 6.855573 5.475480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078642 0.000000 3 F 5.631914 5.426338 0.000000 4 O 2.794801 4.937025 4.209020 0.000000 5 H 2.805760 4.442602 4.551273 0.965244 0.000000 6 N 6.826347 5.262885 5.435374 4.141253 4.663321 7 N 6.494398 5.250101 3.467318 4.002151 4.626442 8 N 5.311991 5.342584 3.605261 2.856824 3.614320 9 N 2.596970 7.623052 4.718375 4.199600 4.256251 10 N 9.316583 14.578254 11.567282 11.695281 11.612705 11 C 7.244384 5.178752 4.672451 4.566413 5.103301 12 C 5.573358 5.338214 4.842220 2.990179 3.654503 13 C 4.260111 5.782735 2.944050 2.343145 3.191031 14 C 3.322048 4.898097 2.823734 1.406053 1.950708 15 C 4.522609 3.609509 2.352400 2.454069 2.517237 16 C 5.031796 2.343863 3.623206 2.775979 2.473636 17 C 6.318784 1.349657 4.077940 4.158323 3.805950 18 C 7.052854 2.368921 3.617705 5.042592 4.811112 19 C 6.726413 3.631061 2.370843 4.888705 4.853637 20 C 5.540828 4.054236 1.377947 3.752190 3.873030 21 C 2.802815 5.803855 2.846109 2.393034 2.695517 22 C 1.765858 6.649243 4.154900 2.861728 2.985784 23 C 1.676570 8.391388 6.564410 4.422849 4.366697 24 C 2.556528 8.523121 6.033920 4.892263 4.873088 25 C 3.982126 9.742394 7.041225 6.347822 6.303619 26 C 4.662114 10.817917 8.387705 7.286057 7.210856 27 C 6.037762 11.988288 9.404041 8.623640 8.539727 28 C 6.742054 12.187572 9.264669 9.114364 9.045040 29 C 6.299324 11.250147 8.069300 8.390812 8.347572 30 C 4.995595 9.998356 6.866378 7.011153 6.984173 31 C 8.164549 13.493155 10.509923 10.537540 10.460400 32 H 8.277612 5.431676 5.229186 5.579501 6.052215 33 H 5.027076 5.720624 5.454417 2.667940 3.327060 34 H 4.740700 2.554782 4.517304 2.436198 1.966940 35 H 8.046395 2.572041 4.533936 6.080337 5.786587 36 H 3.747818 6.087772 2.182176 3.369081 3.653075 37 H 2.408351 9.164161 7.628617 5.194367 5.093970 38 H 4.368621 10.856654 8.763585 7.124992 7.038539 39 H 6.719874 12.843977 10.424224 9.402426 9.303593 40 H 7.133128 11.601588 8.208788 9.022560 8.990086 41 H 4.952022 9.326043 5.934116 6.585338 6.587966 42 H 4.898522 6.217116 2.301974 3.293272 4.059205 43 H 3.919708 6.654133 3.862800 2.494778 3.443396 6 7 8 9 10 6 N 0.000000 7 N 2.256683 0.000000 8 N 2.183987 1.351448 0.000000 9 N 7.965485 6.884264 6.022324 0.000000 10 N 15.530466 14.302454 13.520731 7.588507 0.000000 11 C 1.356928 1.317347 2.079447 7.948630 15.457326 12 C 1.318355 2.204030 1.343579 6.784247 14.319058 13 C 3.585353 2.427294 1.439290 4.677140 12.110363 14 C 4.258901 3.352533 2.455062 3.767847 11.349062 15 C 4.275820 3.199556 2.862853 4.625722 12.029138 16 C 4.177253 3.737668 3.459095 5.556351 12.874173 17 C 4.805476 4.303998 4.412083 6.591632 13.660155 18 C 5.496059 4.482010 4.883000 6.834502 13.646685 19 C 5.554474 4.030037 4.475347 6.138884 12.893079 20 C 4.949199 3.332567 3.468982 5.032388 12.102139 21 C 5.698593 4.550376 3.748374 2.371478 9.911221 22 C 6.697290 5.799926 4.842054 1.340957 8.883006 23 C 8.456828 7.944683 6.815862 2.298066 7.746187 24 C 8.847721 7.980225 6.999700 1.332640 6.837289 25 C 10.267808 9.281595 8.360869 2.430997 5.370168 26 C 11.273148 10.447835 9.443431 3.703923 4.809004 27 C 12.588191 11.664129 10.708330 4.843434 3.485565 28 C 12.980739 11.838952 11.005210 5.044291 2.586907 29 C 12.124591 10.828943 10.097615 4.205461 3.513552 30 C 10.756398 9.511787 8.749070 2.824276 4.828042 31 C 14.383517 13.187092 12.386066 6.441009 1.158892 32 H 2.146356 2.094111 3.118176 8.875270 16.342282 33 H 2.147237 3.226195 2.126037 6.599652 14.046747 34 H 4.033309 4.145823 3.617082 5.760787 13.093393 35 H 6.290505 5.364210 5.880186 7.764333 14.327981 36 H 6.182689 4.678670 4.142244 2.546431 9.714039 37 H 9.190425 8.849357 7.665723 3.329700 7.673938 38 H 11.129068 10.511154 9.415971 4.057952 5.601592 39 H 13.391627 12.569198 11.563413 5.802597 3.456347 40 H 12.612611 11.169077 10.547024 4.843171 3.505109 41 H 10.150604 8.762539 8.107990 2.464344 5.649121 42 H 4.202317 2.492186 2.046909 4.758915 11.961465 43 H 3.999167 3.234817 2.078006 4.619453 11.888389 11 12 13 14 15 11 C 0.000000 12 C 2.087305 0.000000 13 C 3.459898 2.512734 0.000000 14 C 4.252789 3.196811 1.545846 0.000000 15 C 3.999516 3.605261 2.540088 1.555268 0.000000 16 C 4.115432 3.743196 3.562270 2.554857 1.394755 17 C 4.526925 4.700591 4.686426 3.815471 2.383614 18 C 4.882982 5.454210 5.059537 4.339523 2.784583 19 C 4.764947 5.352062 4.407286 3.856973 2.435340 20 C 4.293764 4.470562 3.133454 2.574391 1.389795 21 C 5.598288 4.601841 2.497836 1.472490 2.418761 22 C 6.778364 5.504008 3.571500 2.558338 3.600129 23 C 8.796676 7.191774 5.621600 4.711996 5.819625 24 C 8.978087 7.611633 5.679360 4.776135 5.736854 25 C 10.334794 9.037058 6.999379 6.143279 7.008953 26 C 11.450398 10.009668 8.107050 7.269843 8.213266 27 C 12.709760 11.330749 9.343106 8.527708 9.406362 28 C 12.958995 11.761722 9.607989 8.812081 9.556926 29 C 11.990473 10.952758 8.699454 7.914681 8.549909 30 C 10.651096 9.582670 7.360541 6.544360 7.222254 31 C 14.329157 13.169614 10.980229 10.205510 10.909242 32 H 1.077515 3.127239 4.443885 5.203801 4.744571 33 H 3.143930 1.076145 2.839815 3.306084 4.007181 34 H 4.320292 3.539734 3.807965 2.788021 2.176263 35 H 5.638353 6.390183 6.128652 5.421520 3.866279 36 H 5.849503 5.194992 2.897919 2.185735 2.659336 37 H 9.635507 7.920215 6.529733 5.656168 6.781165 38 H 11.432760 9.847986 8.140036 7.310879 8.349040 39 H 13.581749 12.117873 10.216672 9.410602 10.334931 40 H 12.370684 11.487191 9.156486 8.409977 8.921438 41 H 9.936925 9.032630 6.733893 5.937672 6.488561 42 H 3.741591 3.330839 1.083371 2.176583 2.838361 43 H 4.120775 2.785065 1.088169 2.149344 3.469386 16 17 18 19 20 16 C 0.000000 17 C 1.382604 0.000000 18 C 2.428005 1.390993 0.000000 19 C 2.817190 2.401821 1.385913 0.000000 20 C 2.388669 2.704700 2.351881 1.367244 0.000000 21 C 3.538715 4.664402 4.962753 4.268322 2.988196 22 C 4.478141 5.645340 6.064905 5.481480 4.278074 23 C 6.414658 7.608136 8.205465 7.781310 6.638471 24 C 6.522118 7.604715 7.971766 7.379260 6.283252 25 C 7.822875 8.816010 9.065052 8.410975 7.396216 26 C 8.940022 9.972420 10.315375 9.729574 8.702429 27 C 10.161659 11.130547 11.383855 10.753598 9.785587 28 C 10.395821 11.260668 11.344726 10.621386 9.740623 29 C 9.458748 10.256468 10.225766 9.432199 8.598061 30 C 8.136874 8.991879 9.028140 8.253696 7.349249 31 C 11.753395 12.569891 12.593373 11.849826 11.023327 32 H 4.762037 4.891925 5.081434 5.038392 4.829290 33 H 4.068540 5.179365 6.091161 6.046279 5.075193 34 H 1.079246 2.126663 3.391765 3.894989 3.388049 35 H 3.384182 2.125323 1.086300 2.172851 3.358925 36 H 3.936587 4.840645 4.829350 3.894524 2.683689 37 H 7.272818 8.473893 9.149329 8.794841 7.665063 38 H 8.982897 10.086035 10.565668 10.067549 8.993192 39 H 11.040440 12.035084 12.348653 11.760093 10.778644 40 H 9.873184 10.571074 10.401037 9.543493 8.805424 41 H 7.472474 8.256305 8.178841 7.331904 6.471232 42 H 4.063173 5.002877 5.079657 4.172841 2.928516 43 H 4.407867 5.629180 6.098531 5.466280 4.160882 21 22 23 24 25 21 C 0.000000 22 C 1.377204 0.000000 23 C 3.776765 2.414763 0.000000 24 C 3.516582 2.218971 1.404146 0.000000 25 C 4.793470 3.598880 2.551395 1.467237 0.000000 26 C 6.004265 4.716284 3.012278 2.499439 1.396929 27 C 7.200874 5.971726 4.393778 3.765118 2.413239 28 C 7.395719 6.316297 5.204004 4.250435 2.783420 29 C 6.457400 5.538852 4.959822 3.745119 2.413713 30 C 5.094261 4.158175 3.788054 2.469965 1.397717 31 C 8.774489 7.729108 6.607127 5.678790 4.211805 32 H 6.510730 7.740895 9.818243 9.949302 11.283213 33 H 4.626785 5.286161 6.667443 7.264191 8.713075 34 H 3.868054 4.582162 6.222435 6.559508 7.922859 35 H 5.999380 7.061678 9.151836 8.886522 9.919897 36 H 1.080852 2.083514 4.442352 3.854626 4.912665 37 H 4.820293 3.474317 1.077614 2.232780 2.933390 38 H 6.182023 4.826130 2.704191 2.735606 2.159235 39 H 8.131661 6.856417 5.045151 4.638492 3.393348 40 H 6.939505 6.180503 5.902213 4.610434 3.394458 41 H 4.468227 3.772252 4.060590 2.658699 2.142345 42 H 2.687299 3.875127 6.065263 5.882342 7.077577 43 H 2.808933 3.531270 5.244071 5.442153 6.763506 26 27 28 29 30 26 C 0.000000 27 C 1.382617 0.000000 28 C 2.403401 1.397102 0.000000 29 C 2.785820 2.423633 1.398063 0.000000 30 C 2.412733 2.784723 2.402707 1.381553 0.000000 31 C 3.708738 2.445506 1.428384 2.446319 3.708050 32 H 12.432570 13.673091 13.869544 12.854879 11.531837 33 H 9.572740 10.923945 11.472063 10.772594 9.401442 34 H 8.924674 10.200771 10.574657 9.751213 8.410438 35 H 11.167400 12.190868 12.098398 10.961720 9.818082 36 H 6.233002 7.303945 7.294401 6.208621 4.911670 37 H 2.874784 4.204788 5.249401 5.290296 4.304551 38 H 1.080340 2.124854 3.376083 3.866067 3.398710 39 H 2.141415 1.079896 2.150937 3.401194 3.864601 40 H 3.865833 3.400935 2.151543 1.080034 2.141466 41 H 3.387353 3.864474 3.385748 2.140061 1.079825 42 H 8.268249 9.419014 9.536664 8.529699 7.244799 43 H 7.756597 9.011505 9.382015 8.585258 7.260308 31 32 33 34 35 31 C 0.000000 32 H 15.223938 0.000000 33 H 12.892084 4.155922 0.000000 34 H 11.958615 5.045098 3.617005 0.000000 35 H 13.304093 5.671127 7.049367 4.246623 0.000000 36 H 8.610836 6.663026 5.394493 4.501180 5.815112 37 H 6.579999 10.674297 7.290986 6.972058 10.080612 38 H 4.568330 12.448492 9.306282 8.839168 11.446261 39 H 2.665849 14.565779 11.645533 11.011517 13.157525 40 H 2.666224 13.181745 11.394310 10.265471 11.078467 41 H 4.583418 10.770076 8.961755 7.860405 8.954308 42 H 10.859811 4.581703 3.825966 4.536071 6.113313 43 H 10.758197 5.145696 2.777606 4.460390 7.174732 36 37 38 39 40 36 H 0.000000 37 H 5.517022 0.000000 38 H 6.582057 2.203125 0.000000 39 H 8.300244 4.645588 2.447349 0.000000 40 H 6.534523 6.311771 4.946046 4.291456 0.000000 41 H 4.108122 4.786551 4.288220 4.944365 2.473029 42 H 2.666733 7.034950 8.429322 10.344030 8.874706 43 H 3.360835 6.064862 7.699570 9.823587 9.124062 41 42 43 41 H 0.000000 42 H 6.517083 0.000000 43 H 6.757544 1.780421 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3333366 0.0585393 0.0556716 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2821.4334046611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.3982537855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000953 0.001101 -0.002396 Rot= 1.000000 -0.000141 -0.000030 -0.000085 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3228 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2961 849. Error on total polarization charges = 0.01008 SCF Done: E(RPW6B95D3) = -1756.80625571 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000571583 -0.000430095 -0.000508163 2 9 0.000298027 0.000129745 0.000287728 3 9 -0.000334048 0.000211584 -0.000080807 4 8 -0.000540295 -0.000734202 0.000949749 5 1 0.000327022 -0.000008209 0.000069918 6 7 0.000171869 -0.000611421 0.000225775 7 7 0.000265502 0.000718647 0.000096656 8 7 -0.000300831 0.000080999 -0.000392012 9 7 0.000191426 0.000244984 -0.000363365 10 7 -0.000068904 0.001344614 -0.000269622 11 6 -0.000381569 -0.000131646 0.000905871 12 6 0.000049021 -0.000276649 -0.000791994 13 6 0.000421321 -0.000147328 0.000104808 14 6 0.000354562 0.001036834 -0.000440751 15 6 -0.000675193 -0.000893309 -0.000534719 16 6 0.000141716 0.000310708 0.000187995 17 6 -0.000257916 -0.000846097 -0.000186751 18 6 0.000060588 0.001345013 0.000003298 19 6 0.000150598 -0.001346523 0.000115324 20 6 0.000034390 0.001405793 -0.000069449 21 6 -0.000136781 -0.000317278 0.000221058 22 6 -0.000440384 0.000345469 0.000305106 23 6 -0.000466014 0.000319164 0.000060810 24 6 0.000428611 -0.000434901 -0.000210550 25 6 0.000040389 0.000011015 0.000019195 26 6 -0.000082453 -0.000064772 0.000259047 27 6 0.000000789 -0.000432965 0.000226627 28 6 -0.000042325 0.001736599 -0.000507388 29 6 0.000115688 -0.000117144 -0.000411437 30 6 -0.000101883 0.000498847 0.000169179 31 6 0.000141972 -0.002893137 0.000636608 32 1 -0.000019024 -0.000037936 0.000170694 33 1 0.000057811 0.000149928 -0.000120173 34 1 0.000046128 0.000036782 -0.000080285 35 1 0.000046985 -0.000011817 0.000096511 36 1 -0.000016336 -0.000048367 0.000021955 37 1 -0.000028507 0.000058216 -0.000120746 38 1 -0.000056749 0.000115371 0.000097866 39 1 0.000021395 -0.000006023 -0.000077460 40 1 0.000026699 -0.000022706 -0.000070586 41 1 -0.000013357 -0.000056822 0.000091236 42 1 -0.000050585 -0.000324153 0.000080070 43 1 0.000049065 0.000093187 -0.000166827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002893137 RMS 0.000500669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002980129 RMS 0.000333986 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 DE= -8.17D-06 DEPred=-1.11D-04 R= 7.37D-02 Trust test= 7.37D-02 RLast= 7.25D-02 DXMaxT set to 9.22D-02 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00302 0.00912 0.01106 0.01205 0.01217 Eigenvalues --- 0.01298 0.01471 0.01629 0.01666 0.01716 Eigenvalues --- 0.01785 0.01841 0.01872 0.02003 0.02070 Eigenvalues --- 0.02094 0.02122 0.02125 0.02184 0.02192 Eigenvalues --- 0.02195 0.02225 0.02225 0.02250 0.02255 Eigenvalues --- 0.02256 0.02259 0.02281 0.02299 0.02343 Eigenvalues --- 0.02359 0.02497 0.02517 0.02549 0.02633 Eigenvalues --- 0.03213 0.04568 0.05495 0.06223 0.06893 Eigenvalues --- 0.07396 0.08007 0.09201 0.11517 0.12682 Eigenvalues --- 0.15684 0.15987 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16016 0.16036 Eigenvalues --- 0.16184 0.17194 0.19016 0.21822 0.22061 Eigenvalues --- 0.22215 0.22989 0.23460 0.23493 0.23600 Eigenvalues --- 0.23782 0.23949 0.24359 0.24886 0.24926 Eigenvalues --- 0.24965 0.24995 0.24999 0.25619 0.25790 Eigenvalues --- 0.27371 0.27682 0.28157 0.29309 0.33858 Eigenvalues --- 0.34704 0.34876 0.35438 0.35527 0.35771 Eigenvalues --- 0.35834 0.35881 0.35914 0.35946 0.35983 Eigenvalues --- 0.36030 0.36301 0.36322 0.36428 0.37428 Eigenvalues --- 0.40097 0.41268 0.42149 0.42910 0.42985 Eigenvalues --- 0.43764 0.43922 0.44777 0.46091 0.46177 Eigenvalues --- 0.46593 0.47017 0.47288 0.47315 0.48700 Eigenvalues --- 0.48994 0.50361 0.51899 0.52210 0.53195 Eigenvalues --- 0.53761 0.54250 0.54855 0.56567 0.57134 Eigenvalues --- 0.60009 0.64055 1.28737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.69867986D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.61725 0.26716 0.11559 Iteration 1 RMS(Cart)= 0.01329081 RMS(Int)= 0.00011641 Iteration 2 RMS(Cart)= 0.00014002 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33699 0.00013 -0.00065 0.00175 0.00110 3.33808 R2 3.16826 0.00009 0.00052 0.00025 0.00077 3.16903 R3 2.55048 -0.00042 -0.00007 -0.00077 -0.00084 2.54964 R4 2.60394 -0.00017 -0.00215 0.00202 -0.00013 2.60381 R5 1.82405 -0.00032 -0.00051 0.00060 0.00009 1.82414 R6 2.65706 0.00070 -0.00013 0.00157 0.00144 2.65850 R7 2.56422 0.00027 0.00030 -0.00021 0.00009 2.56431 R8 2.49133 -0.00077 -0.00017 -0.00010 -0.00027 2.49106 R9 2.55387 -0.00027 -0.00032 0.00073 0.00041 2.55428 R10 2.48943 -0.00026 -0.00013 -0.00004 -0.00017 2.48926 R11 2.53900 0.00045 -0.00002 0.00036 0.00034 2.53934 R12 2.71986 -0.00010 0.00024 -0.00053 -0.00029 2.71957 R13 2.53404 -0.00046 -0.00076 0.00025 -0.00051 2.53353 R14 2.51832 0.00002 0.00130 -0.00152 -0.00022 2.51810 R15 2.18999 0.00019 0.00013 -0.00013 0.00000 2.18999 R16 2.03621 -0.00017 -0.00022 0.00022 -0.00000 2.03621 R17 2.03362 -0.00019 -0.00023 0.00015 -0.00008 2.03354 R18 2.92123 0.00017 0.00002 -0.00014 -0.00012 2.92111 R19 2.04727 -0.00031 -0.00030 0.00022 -0.00008 2.04720 R20 2.05634 -0.00013 -0.00025 0.00019 -0.00006 2.05628 R21 2.93903 0.00061 0.00332 -0.00333 -0.00001 2.93902 R22 2.78260 -0.00046 -0.00158 0.00165 0.00007 2.78267 R23 2.63571 -0.00028 -0.00045 0.00030 -0.00014 2.63556 R24 2.62633 0.00095 0.00063 0.00019 0.00082 2.62716 R25 2.61274 -0.00002 -0.00017 0.00034 0.00017 2.61291 R26 2.03948 -0.00003 -0.00016 0.00026 0.00010 2.03958 R27 2.62860 0.00063 0.00084 -0.00008 0.00077 2.62936 R28 2.61900 -0.00060 -0.00116 0.00018 -0.00098 2.61801 R29 2.05281 -0.00010 -0.00022 0.00012 -0.00010 2.05271 R30 2.58372 -0.00074 -0.00066 -0.00025 -0.00091 2.58280 R31 2.60254 -0.00073 0.00073 -0.00149 -0.00076 2.60178 R32 2.04251 -0.00005 -0.00009 0.00001 -0.00008 2.04243 R33 2.65345 -0.00013 -0.00113 0.00083 -0.00030 2.65315 R34 2.03639 -0.00011 -0.00014 0.00003 -0.00011 2.03628 R35 2.77268 0.00019 0.00020 -0.00004 0.00016 2.77284 R36 2.63981 0.00021 0.00025 -0.00018 0.00007 2.63989 R37 2.64130 0.00028 0.00002 0.00040 0.00042 2.64173 R38 2.61277 -0.00030 -0.00004 -0.00038 -0.00042 2.61235 R39 2.04155 -0.00013 -0.00025 0.00026 0.00001 2.04155 R40 2.64014 0.00015 0.00013 0.00012 0.00025 2.64039 R41 2.04071 -0.00006 -0.00016 0.00019 0.00003 2.04073 R42 2.64196 0.00020 0.00010 0.00003 0.00013 2.64209 R43 2.69926 -0.00022 -0.00024 0.00002 -0.00022 2.69904 R44 2.61076 -0.00031 -0.00005 -0.00032 -0.00037 2.61038 R45 2.04097 -0.00004 -0.00016 0.00023 0.00008 2.04105 R46 2.04057 -0.00011 -0.00013 0.00004 -0.00009 2.04048 A1 1.55423 -0.00047 -0.00010 -0.00110 -0.00121 1.55303 A2 1.90743 0.00013 0.00110 -0.00140 -0.00029 1.90713 A3 1.78986 -0.00040 -0.00122 0.00202 0.00080 1.79066 A4 1.78655 -0.00068 -0.00143 0.00212 0.00069 1.78724 A5 1.91520 0.00034 0.00083 -0.00124 -0.00041 1.91479 A6 2.10890 -0.00061 -0.00045 -0.00005 -0.00051 2.10839 A7 2.25251 0.00028 -0.00060 0.00170 0.00111 2.25362 A8 1.95806 -0.00043 -0.00034 -0.00069 -0.00104 1.95702 A9 2.00869 0.00071 0.00160 -0.00241 -0.00082 2.00787 A10 2.15162 -0.00031 -0.00078 0.00125 0.00047 2.15209 A11 2.12286 -0.00041 -0.00082 0.00114 0.00032 2.12318 A12 1.92434 0.00003 0.00022 -0.00046 -0.00025 1.92409 A13 2.21959 -0.00005 -0.00005 0.00028 0.00024 2.21983 A14 2.13926 0.00002 -0.00018 0.00018 0.00001 2.13927 A15 1.93045 -0.00004 0.00029 -0.00054 -0.00025 1.93020 A16 1.87852 -0.00001 -0.00010 0.00014 0.00004 1.87856 A17 1.91684 -0.00000 -0.00023 0.00085 0.00063 1.91747 A18 1.92896 -0.00006 0.00076 -0.00187 -0.00111 1.92786 A19 1.88693 0.00015 0.00001 0.00071 0.00072 1.88764 A20 1.92243 -0.00006 -0.00074 0.00071 -0.00002 1.92241 A21 1.83226 0.00001 -0.00061 0.00083 0.00022 1.83248 A22 1.95187 0.00029 -0.00007 0.00055 0.00048 1.95235 A23 1.96265 -0.00061 -0.00026 -0.00290 -0.00317 1.95949 A24 1.91964 0.00007 -0.00000 0.00073 0.00073 1.92036 A25 1.94907 0.00020 0.00112 -0.00058 0.00053 1.94960 A26 1.85024 0.00006 -0.00015 0.00138 0.00124 1.85147 A27 2.09277 -0.00008 -0.00161 0.00174 0.00013 2.09289 A28 2.12556 0.00023 0.00104 -0.00129 -0.00025 2.12530 A29 2.06206 -0.00016 0.00055 -0.00054 0.00001 2.06207 A30 2.06361 0.00017 0.00097 -0.00059 0.00038 2.06399 A31 2.14135 -0.00006 -0.00115 0.00106 -0.00009 2.14127 A32 2.07675 -0.00012 0.00024 -0.00064 -0.00040 2.07634 A33 2.06205 -0.00009 -0.00012 0.00017 0.00005 2.06210 A34 2.08764 0.00016 0.00084 -0.00082 0.00002 2.08766 A35 2.13252 -0.00006 -0.00078 0.00082 0.00004 2.13256 A36 2.09001 -0.00035 -0.00151 0.00009 -0.00141 2.08860 A37 2.05324 0.00021 0.00078 0.00015 0.00093 2.05418 A38 2.13907 0.00014 0.00066 -0.00014 0.00053 2.13960 A39 2.04818 0.00071 0.00338 -0.00098 0.00240 2.05058 A40 2.03171 0.00056 0.00240 -0.00138 0.00102 2.03273 A41 2.08486 -0.00025 0.00032 0.00013 0.00045 2.08532 A42 2.16575 -0.00031 -0.00282 0.00142 -0.00141 2.16434 A43 2.22876 -0.00111 0.00011 -0.00249 -0.00238 2.22638 A44 2.04058 0.00059 0.00039 0.00110 0.00149 2.04207 A45 2.01378 0.00052 -0.00050 0.00139 0.00090 2.01468 A46 1.96704 0.00060 0.00045 0.00082 0.00127 1.96831 A47 2.19452 -0.00089 -0.00049 -0.00106 -0.00154 2.19298 A48 2.12032 0.00028 -0.00001 0.00022 0.00021 2.12052 A49 1.95238 0.00019 0.00005 0.00034 0.00039 1.95277 A50 2.10122 -0.00015 -0.00069 0.00060 -0.00009 2.10113 A51 2.22953 -0.00004 0.00065 -0.00092 -0.00028 2.22926 A52 1.99300 0.00011 -0.00004 0.00066 0.00062 1.99363 A53 2.10201 -0.00006 -0.00026 -0.00015 -0.00040 2.10161 A54 2.18814 -0.00005 0.00029 -0.00052 -0.00023 2.18791 A55 2.12090 -0.00009 -0.00036 0.00021 -0.00015 2.12076 A56 2.07857 0.00007 0.00028 -0.00010 0.00018 2.07875 A57 2.08371 0.00002 0.00008 -0.00011 -0.00003 2.08368 A58 2.10317 0.00007 0.00001 0.00009 0.00010 2.10327 A59 2.10768 0.00006 0.00009 -0.00003 0.00006 2.10774 A60 2.07232 -0.00012 -0.00011 -0.00005 -0.00016 2.07216 A61 2.08877 -0.00013 -0.00027 0.00022 -0.00005 2.08872 A62 2.10012 0.00001 -0.00011 0.00006 -0.00005 2.10007 A63 2.09430 0.00012 0.00038 -0.00028 0.00010 2.09440 A64 2.09862 0.00013 0.00038 -0.00037 0.00001 2.09863 A65 2.09229 -0.00070 -0.00045 -0.00021 -0.00065 2.09164 A66 2.09227 0.00057 0.00007 0.00058 0.00065 2.09292 A67 2.08790 -0.00001 -0.00024 0.00031 0.00007 2.08797 A68 2.09368 0.00008 0.00041 -0.00039 0.00001 2.09369 A69 2.10160 -0.00007 -0.00016 0.00008 -0.00008 2.10152 A70 2.10420 -0.00008 0.00005 -0.00014 -0.00009 2.10410 A71 2.07943 0.00005 0.00029 -0.00040 -0.00011 2.07932 A72 2.09956 0.00003 -0.00033 0.00054 0.00021 2.09976 A73 3.10761 0.00298 0.02011 0.02002 0.04013 3.14774 A74 3.14119 0.00001 0.00021 -0.00040 -0.00019 3.14100 D1 -0.01033 0.00023 0.00172 0.00256 0.00428 -0.00605 D2 3.07670 0.00016 0.00081 0.00220 0.00301 3.07971 D3 0.00736 -0.00025 -0.00201 -0.00246 -0.00447 0.00289 D4 3.13915 -0.00009 -0.00101 -0.00066 -0.00166 3.13749 D5 -2.85402 -0.00015 -0.00522 0.00627 0.00106 -2.85296 D6 -0.77298 0.00010 -0.00562 0.00794 0.00232 -0.77066 D7 1.30654 -0.00005 -0.00604 0.00809 0.00206 1.30860 D8 0.00128 0.00014 -0.00017 0.00326 0.00308 0.00437 D9 3.13689 -0.00000 0.00031 -0.00113 -0.00082 3.13607 D10 -0.01040 -0.00007 -0.00005 -0.00138 -0.00143 -0.01183 D11 3.13285 -0.00001 0.00101 -0.00180 -0.00079 3.13206 D12 -0.01412 0.00009 -0.00032 0.00256 0.00224 -0.01188 D13 -3.04339 -0.00000 0.00159 -0.00107 0.00052 -3.04288 D14 0.00797 -0.00014 0.00031 -0.00365 -0.00334 0.00463 D15 -3.12775 0.00000 -0.00016 0.00066 0.00049 -3.12726 D16 0.01620 -0.00000 0.00026 -0.00076 -0.00051 0.01569 D17 -3.12696 -0.00006 -0.00074 -0.00037 -0.00111 -3.12807 D18 3.03352 0.00003 -0.00183 0.00307 0.00125 3.03477 D19 -0.10964 -0.00003 -0.00283 0.00347 0.00064 -0.10899 D20 1.76202 -0.00006 -0.00124 0.00065 -0.00059 1.76143 D21 -0.34685 0.00004 -0.00227 0.00316 0.00089 -0.34596 D22 -2.43983 0.00011 -0.00119 0.00173 0.00054 -2.43929 D23 -1.24328 -0.00015 0.00097 -0.00351 -0.00254 -1.24581 D24 2.93103 -0.00006 -0.00006 -0.00099 -0.00106 2.92998 D25 0.83805 0.00001 0.00102 -0.00243 -0.00141 0.83664 D26 0.01046 -0.00015 -0.00091 -0.00193 -0.00284 0.00762 D27 -3.07920 -0.00004 -0.00003 -0.00153 -0.00156 -3.08076 D28 -0.00486 -0.00005 -0.00065 0.00003 -0.00061 -0.00547 D29 -3.13850 0.00004 0.00037 0.00019 0.00056 -3.13794 D30 1.19746 0.00048 0.00307 0.01385 0.01691 1.21437 D31 -0.90504 0.00009 0.00350 0.01233 0.01583 -0.88921 D32 -2.95425 -0.00015 0.00299 0.01052 0.01351 -2.94075 D33 -3.00712 0.00041 0.00361 0.01248 0.01609 -2.99103 D34 1.17357 0.00002 0.00404 0.01097 0.01501 1.18858 D35 -0.87564 -0.00022 0.00353 0.00916 0.01269 -0.86296 D36 -0.90185 0.00040 0.00316 0.01268 0.01584 -0.88601 D37 -3.00436 0.00002 0.00359 0.01117 0.01476 -2.98959 D38 1.22962 -0.00022 0.00309 0.00935 0.01244 1.24206 D39 -0.04968 -0.00043 0.00248 -0.01249 -0.01002 -0.05970 D40 -3.10935 -0.00045 0.00278 -0.01115 -0.00837 -3.11771 D41 1.97899 -0.00020 0.00169 -0.01068 -0.00900 1.96999 D42 -1.08068 -0.00021 0.00199 -0.00933 -0.00735 -1.08802 D43 -2.19448 0.00012 0.00294 -0.01016 -0.00722 -2.20169 D44 1.02905 0.00010 0.00324 -0.00881 -0.00557 1.02348 D45 0.09812 -0.00012 -0.00059 0.00020 -0.00038 0.09774 D46 -3.03077 -0.00012 -0.00075 -0.00008 -0.00083 -3.03161 D47 -1.95654 0.00014 -0.00039 0.00147 0.00108 -1.95545 D48 1.19776 0.00014 -0.00056 0.00119 0.00063 1.19839 D49 2.23607 -0.00010 -0.00092 0.00006 -0.00087 2.23520 D50 -0.89282 -0.00010 -0.00109 -0.00023 -0.00132 -0.89414 D51 -3.08889 -0.00000 -0.00001 0.00061 0.00060 -3.08829 D52 -0.00623 -0.00006 0.00120 -0.00275 -0.00155 -0.00778 D53 -0.02627 0.00003 -0.00027 -0.00073 -0.00100 -0.02727 D54 3.05639 -0.00003 0.00093 -0.00409 -0.00315 3.05323 D55 0.04101 -0.00014 0.00334 -0.00645 -0.00311 0.03789 D56 3.13758 -0.00002 0.00101 -0.00230 -0.00129 3.13629 D57 -3.02005 -0.00016 0.00374 -0.00523 -0.00150 -3.02154 D58 0.07653 -0.00004 0.00140 -0.00108 0.00033 0.07686 D59 3.13655 -0.00004 -0.00020 -0.00159 -0.00178 3.13476 D60 -0.05289 -0.00001 -0.00172 0.00271 0.00099 -0.05191 D61 0.05165 0.00001 -0.00131 0.00158 0.00028 0.05193 D62 -3.13779 0.00005 -0.00283 0.00588 0.00305 -3.13473 D63 -3.10332 0.00001 0.00084 0.00156 0.00240 -3.10092 D64 0.08170 0.00004 0.00237 -0.00112 0.00125 0.08295 D65 0.08680 -0.00002 0.00241 -0.00282 -0.00041 0.08639 D66 -3.01136 0.00001 0.00394 -0.00550 -0.00156 -3.01292 D67 -0.03761 0.00002 -0.00119 0.00095 -0.00024 -0.03786 D68 3.05833 -0.00001 -0.00281 0.00378 0.00097 3.05930 D69 3.05160 0.00016 -0.00302 0.00521 0.00218 3.05378 D70 -0.04369 0.00001 -0.00068 0.00097 0.00029 -0.04340 D71 0.09299 -0.00002 0.00150 -0.00300 -0.00150 0.09150 D72 -3.10763 -0.00009 0.00054 -0.00338 -0.00285 -3.11048 D73 -3.06114 -0.00002 0.00167 -0.00272 -0.00105 -3.06218 D74 0.02143 -0.00009 0.00071 -0.00310 -0.00240 0.01903 D75 -0.00318 0.00023 0.00199 0.00197 0.00396 0.00078 D76 3.13000 0.00014 0.00092 0.00180 0.00272 3.13272 D77 -3.13409 0.00005 0.00090 -0.00001 0.00089 -3.13319 D78 -0.00090 -0.00004 -0.00017 -0.00018 -0.00035 -0.00125 D79 -3.06680 -0.00008 0.00123 -0.00327 -0.00205 -3.06884 D80 0.07511 -0.00006 0.00130 -0.00322 -0.00191 0.07320 D81 0.08369 0.00002 0.00236 -0.00310 -0.00074 0.08295 D82 -3.05758 0.00003 0.00244 -0.00305 -0.00061 -3.05819 D83 -3.13861 0.00000 0.00002 -0.00005 -0.00003 -3.13864 D84 0.00912 -0.00000 -0.00001 -0.00002 -0.00003 0.00909 D85 0.00266 -0.00001 -0.00006 -0.00010 -0.00016 0.00250 D86 -3.13279 -0.00001 -0.00008 -0.00007 -0.00016 -3.13295 D87 3.13880 -0.00000 0.00002 -0.00000 0.00002 3.13881 D88 -0.00116 -0.00001 0.00007 -0.00023 -0.00016 -0.00132 D89 -0.00248 0.00001 0.00009 0.00005 0.00014 -0.00234 D90 3.14075 0.00001 0.00015 -0.00018 -0.00003 3.14072 D91 -0.00092 0.00000 -0.00002 0.00009 0.00007 -0.00084 D92 -3.14064 -0.00000 -0.00004 0.00008 0.00005 -3.14059 D93 3.13466 0.00001 0.00001 0.00006 0.00007 3.13473 D94 -0.00506 0.00001 -0.00001 0.00005 0.00004 -0.00502 D95 -0.00103 0.00000 0.00007 -0.00003 0.00003 -0.00100 D96 3.14128 -0.00001 0.00002 -0.00010 -0.00008 3.14121 D97 3.13870 0.00001 0.00008 -0.00002 0.00006 3.13876 D98 -0.00217 -0.00000 0.00004 -0.00009 -0.00005 -0.00222 D99 0.00121 -0.00000 -0.00003 -0.00002 -0.00005 0.00116 D100 -3.14127 -0.00000 -0.00008 0.00007 -0.00001 -3.14128 D101 -3.14111 0.00000 0.00001 0.00005 0.00006 -3.14105 D102 -0.00040 0.00000 -0.00004 0.00014 0.00010 -0.00030 D103 0.00056 -0.00000 -0.00005 0.00001 -0.00004 0.00052 D104 3.14050 0.00000 -0.00010 0.00024 0.00014 3.14063 D105 -3.14014 -0.00000 0.00000 -0.00008 -0.00008 -3.14022 D106 -0.00021 0.00000 -0.00005 0.00015 0.00010 -0.00011 Item Value Threshold Converged? Maximum Force 0.002980 0.000002 NO RMS Force 0.000334 0.000001 NO Maximum Displacement 0.073200 0.000006 NO RMS Displacement 0.013296 0.000004 NO Predicted change in Energy=-8.494139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230603 5.340619 7.761505 2 9 0 -0.221332 7.374898 1.442614 3 9 0 3.014098 10.090179 4.849545 4 8 0 2.762776 5.892905 5.087234 5 1 0 1.818564 5.703153 5.022060 6 7 0 4.877813 6.231719 1.521342 7 7 0 4.826707 8.233268 2.561057 8 7 0 4.706906 7.228303 3.456988 9 7 0 1.906853 7.715291 8.765241 10 7 0 -0.142652 9.180719 15.915927 11 6 0 4.929268 7.583894 1.419582 12 6 0 4.727979 6.046467 2.817842 13 6 0 4.446371 7.505536 4.844927 14 6 0 2.951934 7.284348 5.172321 15 6 0 2.063859 8.052939 4.152796 16 6 0 1.268132 7.345745 3.251784 17 6 0 0.541457 8.061632 2.318352 18 6 0 0.534527 9.452779 2.292779 19 6 0 1.353760 10.158631 3.158773 20 6 0 2.108388 9.437995 4.041528 21 6 0 2.601043 7.815066 6.500309 22 6 0 2.237369 7.101377 7.620118 23 6 0 1.789488 5.501481 9.371412 24 6 0 1.659280 6.848209 9.746309 25 6 0 1.275655 7.325101 11.079893 26 6 0 1.094542 6.441898 12.146978 27 6 0 0.729587 6.913523 13.394133 28 6 0 0.541786 8.284511 13.587472 29 6 0 0.722804 9.176626 12.526276 30 6 0 1.087331 8.695194 11.283904 31 6 0 0.164242 8.775635 14.874412 32 1 0 5.053894 8.102463 0.483317 33 1 0 4.634400 5.106929 3.334084 34 1 0 1.241131 6.267256 3.219928 35 1 0 -0.154357 9.941746 1.609929 36 1 0 2.617197 8.889167 6.619441 37 1 0 1.634531 4.628595 9.983934 38 1 0 1.241933 5.379670 12.016257 39 1 0 0.591273 6.228216 14.217193 40 1 0 0.576704 10.235542 12.680914 41 1 0 1.229187 9.374311 10.456504 42 1 0 4.726666 8.535089 5.032168 43 1 0 5.033303 6.837376 5.471917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076628 0.000000 3 F 5.625984 5.426595 0.000000 4 O 2.782078 4.938062 4.211504 0.000000 5 H 2.793881 4.446160 4.550281 0.965292 0.000000 6 N 6.836770 5.226312 5.425688 4.159780 4.679040 7 N 6.492444 5.241223 3.459891 4.014808 4.637558 8 N 5.312654 5.326041 3.604878 2.867164 3.621885 9 N 2.598338 7.633210 4.711556 4.193021 4.250635 10 N 9.320585 14.585745 11.543700 11.683827 11.602421 11 C 7.248108 5.154890 4.659827 4.583100 5.117764 12 C 5.583450 5.305813 4.839091 3.005951 3.666215 13 C 4.254752 5.777564 2.954962 2.343882 3.191446 14 C 3.316968 4.897809 2.825020 1.406816 1.951226 15 C 4.517440 3.609283 2.353457 2.455077 2.517396 16 C 5.028367 2.343597 3.623970 2.777334 2.476886 17 C 6.315461 1.349210 4.078713 4.159849 3.808341 18 C 7.049362 2.368902 3.618232 5.044479 4.812216 19 C 6.720657 3.629778 2.370679 4.888834 4.851718 20 C 5.535491 4.054419 1.377878 3.753583 3.872271 21 C 2.801915 5.808599 2.841087 2.391159 2.694006 22 C 1.766438 6.654440 4.148773 2.855163 2.979989 23 C 1.676979 8.391598 6.557674 4.410746 4.354122 24 C 2.557085 8.530267 6.026956 4.882345 4.863647 25 C 3.982686 9.752979 7.034563 6.338349 6.294665 26 C 4.662169 10.825221 8.381359 7.274915 7.199612 27 C 6.037680 11.998163 9.397879 8.612787 8.528920 28 C 6.742440 12.202759 9.258733 9.105308 9.036585 29 C 6.300115 11.268770 8.063300 8.383535 8.341401 30 C 4.996752 10.015327 6.859985 7.004189 6.978374 31 C 8.164718 13.510142 10.504650 10.528598 10.452070 32 H 8.280748 5.410879 5.213035 5.597090 6.068297 33 H 5.043304 5.683263 5.454795 2.682214 3.336717 34 H 4.739582 2.554312 4.518164 2.437699 1.974670 35 H 8.043649 2.573167 4.533900 6.082304 5.787981 36 H 3.747794 6.095063 2.175429 3.368447 3.652414 37 H 2.408624 9.161908 7.621945 5.181611 5.080230 38 H 4.368284 10.859282 8.757353 7.112506 7.025378 39 H 6.719460 12.851657 10.418142 9.390635 9.291524 40 H 7.134160 11.624093 8.203192 9.016728 8.985701 41 H 4.953435 9.346222 5.927594 6.580360 6.584675 42 H 4.887152 6.222027 2.320462 3.292572 4.059190 43 H 3.916327 6.643447 3.878822 2.489036 3.438514 6 7 8 9 10 6 N 0.000000 7 N 2.256063 0.000000 8 N 2.183830 1.351665 0.000000 9 N 7.968793 6.876463 6.021213 0.000000 10 N 15.527581 14.280923 13.511303 7.581574 0.000000 11 C 1.356975 1.317258 2.080123 7.944241 15.440798 12 C 1.318212 2.204038 1.343758 6.790822 14.321536 13 C 3.585384 2.426997 1.439136 4.675682 12.100926 14 C 4.259893 3.351705 2.454676 3.766561 11.340095 15 C 4.261425 3.193663 2.854798 4.627451 12.021307 16 C 4.155152 3.732059 3.446893 5.562620 12.873926 17 C 4.773657 4.295549 4.397942 6.598987 13.660688 18 C 5.462095 4.470122 4.869540 6.840680 13.642681 19 C 5.524561 4.015676 4.463109 6.140709 12.881791 20 C 4.929631 3.321509 3.460740 5.032076 12.088620 21 C 5.699192 4.543807 3.747099 2.371027 9.901855 22 C 6.702487 5.794821 4.842146 1.340685 8.877421 23 C 8.467267 7.941555 6.817159 2.298297 7.752460 24 C 8.853763 7.973634 6.999148 1.332524 6.837525 25 C 10.273117 9.273905 8.360116 2.430694 5.370488 26 C 11.281023 10.441645 9.443704 3.703718 4.820452 27 C 12.595072 11.656915 10.708175 4.843081 3.501488 28 C 12.984860 11.829836 11.004114 5.043941 2.587150 29 C 12.126218 10.818389 10.095594 4.205099 3.498394 30 C 10.758443 9.501809 8.747212 2.824091 4.817077 31 C 14.387278 13.177688 12.384975 6.440730 1.158892 32 H 2.146668 2.094213 3.118858 8.868147 16.319687 33 H 2.147193 3.226228 2.126168 6.613662 14.061251 34 H 4.013965 4.141940 3.604359 5.769791 13.099295 35 H 6.252590 5.351125 5.865686 7.772012 14.326231 36 H 6.177624 4.667186 4.138413 2.546965 9.701877 37 H 9.203497 8.847755 7.668051 3.329724 7.685620 38 H 11.139518 10.506876 9.417249 4.057875 5.618939 39 H 13.399966 12.562828 11.563764 5.802235 3.484482 40 H 12.612145 11.157201 10.544329 4.842877 3.477849 41 H 10.150147 8.751127 8.105129 2.464133 5.632470 42 H 4.201697 2.491484 2.046771 4.749658 11.940825 43 H 3.999755 3.234857 2.078292 4.625084 11.889454 11 12 13 14 15 11 C 0.000000 12 C 2.087901 0.000000 13 C 3.460104 2.513416 0.000000 14 C 4.252367 3.198476 1.545785 0.000000 15 C 3.987610 3.592432 2.540681 1.555263 0.000000 16 C 4.100927 3.721152 3.558770 2.554883 1.394679 17 C 4.504321 4.673044 4.684141 3.815719 2.383898 18 C 4.854786 5.428046 5.060408 4.340244 2.785331 19 C 4.736909 5.330241 4.409792 3.856169 2.434391 20 C 4.274302 4.456694 3.137836 2.574580 1.390231 21 C 5.593555 4.605687 2.498266 1.472528 2.419910 22 C 6.776857 5.511608 3.569974 2.556519 3.599707 23 C 8.799219 7.202848 5.618214 4.707681 5.815425 24 C 8.975993 7.619932 5.676575 4.773106 5.736066 25 C 10.331383 9.045160 6.997199 6.140927 7.009685 26 C 11.449293 10.019531 8.104692 7.266737 8.212306 27 C 12.707345 11.340056 9.340979 8.524936 9.406426 28 C 12.953703 11.769366 9.606491 8.810444 9.559469 29 C 11.982896 10.958696 8.698311 7.913937 8.554313 30 C 10.644262 9.588758 7.359270 6.543599 7.226257 31 C 14.323344 13.177137 10.979087 10.204202 10.912556 32 H 1.077514 3.127834 4.443991 5.203298 4.733693 33 H 3.144460 1.076102 2.841007 3.309223 3.994616 34 H 4.310120 3.516892 3.800990 2.788039 2.176187 35 H 5.607043 6.361560 6.129194 5.422310 3.867072 36 H 5.838488 5.195045 2.899864 2.186699 2.662667 37 H 9.640395 7.933011 6.526303 5.651566 6.775885 38 H 11.434359 9.859410 8.137303 7.306939 8.346014 39 H 13.580682 12.128090 10.214338 9.407330 10.333935 40 H 12.360973 11.491807 9.155869 8.410127 8.927720 41 H 9.927847 9.036882 6.732933 5.937878 6.494569 42 H 3.741203 3.331138 1.083330 2.175700 2.845401 43 H 4.121836 2.786193 1.088137 2.149799 3.469189 16 17 18 19 20 16 C 0.000000 17 C 1.382695 0.000000 18 C 2.428468 1.391399 0.000000 19 C 2.815726 2.400739 1.385393 0.000000 20 C 2.388982 2.705361 2.352738 1.366761 0.000000 21 C 3.542574 4.668132 4.965471 4.267772 2.987008 22 C 4.481236 5.648622 6.067067 5.480070 4.275831 23 C 6.412719 7.606419 8.203336 7.776618 6.633664 24 C 6.525290 7.608973 7.975210 7.378880 6.281180 25 C 7.828140 8.823045 9.071365 8.413034 7.395698 26 C 8.942682 9.976539 10.319121 9.729806 8.700736 27 C 10.165830 11.136718 11.389729 10.755600 9.784952 28 C 10.403621 11.271324 11.354955 10.626825 9.742167 29 C 9.469198 10.270239 10.238954 9.439945 8.601111 30 C 8.146696 9.004471 9.039904 8.260169 7.351621 31 C 11.762170 12.582001 12.605282 11.856806 11.025870 32 H 4.750687 4.871459 5.051949 5.007683 4.808380 33 H 4.043617 5.149191 6.064626 6.026029 5.063532 34 H 1.079297 2.126539 3.392116 3.893485 3.388325 35 H 3.385023 2.126229 1.086248 2.172642 3.359531 36 H 3.942492 4.846945 4.834788 3.896670 2.684350 37 H 7.269044 8.470047 9.145306 8.788797 7.659443 38 H 8.982323 10.086275 10.565825 10.065088 8.989831 39 H 11.042971 12.039366 12.352841 11.760876 10.777221 40 H 9.886228 10.588193 10.417670 9.554104 8.810286 41 H 7.484958 8.271978 8.193602 7.340815 6.475259 42 H 4.067649 5.010483 5.091211 4.185928 2.941427 43 H 4.400448 5.623207 6.098051 5.469954 4.167057 21 22 23 24 25 21 C 0.000000 22 C 1.376802 0.000000 23 C 3.775517 2.413979 0.000000 24 C 3.515430 2.217876 1.403986 0.000000 25 C 4.792631 3.597915 2.551180 1.467324 0.000000 26 C 6.003333 4.715234 3.011827 2.499445 1.396968 27 C 7.199996 5.970591 4.393124 3.764999 2.413151 28 C 7.395188 6.315388 5.203574 4.250446 2.783341 29 C 6.457082 5.538136 4.959604 3.745227 2.413672 30 C 5.093990 4.157664 3.788199 2.470359 1.397942 31 C 8.774184 7.728246 6.606400 5.678692 4.211611 32 H 6.504097 7.737501 9.819353 9.944828 11.276826 33 H 4.636111 5.300346 6.685696 7.280112 8.729204 34 H 3.873755 4.588019 6.223171 6.565517 7.930907 35 H 6.002567 7.064730 9.150688 8.891565 9.928343 36 H 1.080808 2.083702 4.442393 3.854922 4.913417 37 H 4.819065 3.473570 1.077555 2.232434 2.932756 38 H 6.180940 4.825060 2.703675 2.735589 2.159309 39 H 8.130656 6.855177 5.044349 4.638301 3.393256 40 H 6.939491 6.180005 5.902117 4.610629 3.394476 41 H 4.468189 3.771968 4.060809 2.659050 2.142436 42 H 2.681818 3.866474 6.054654 5.871759 7.067427 43 H 2.815911 3.535776 5.245285 5.445602 6.768101 26 27 28 29 30 26 C 0.000000 27 C 1.382396 0.000000 28 C 2.403286 1.397232 0.000000 29 C 2.785819 2.423810 1.398132 0.000000 30 C 2.412942 2.784851 2.402646 1.381356 0.000000 31 C 3.708191 2.445056 1.428270 2.446738 3.708141 32 H 12.428795 13.667567 13.860417 12.843093 11.521182 33 H 9.590612 10.941478 11.488189 10.787002 9.415784 34 H 8.929962 10.207536 10.585102 9.764283 8.422960 35 H 11.173097 12.199138 12.111672 10.978227 9.832674 36 H 6.233881 7.304977 7.295642 6.209836 4.912772 37 H 2.873746 4.203484 5.248362 5.289549 4.304251 38 H 1.080343 2.124558 3.375948 3.866069 3.398962 39 H 2.141198 1.079910 2.151127 3.401415 3.864743 40 H 3.865873 3.401156 2.151648 1.080075 2.141273 41 H 3.387458 3.864549 3.385727 2.139967 1.079775 42 H 8.257984 9.408963 9.527289 8.520806 7.235648 43 H 7.760585 9.016057 9.387767 8.591651 7.266455 31 32 33 34 35 31 C 0.000000 32 H 15.213990 0.000000 33 H 12.908172 4.156450 0.000000 34 H 11.969907 5.039264 3.587989 0.000000 35 H 13.319453 5.637206 7.019997 4.247512 0.000000 36 H 8.612458 6.648941 5.400742 4.508289 5.821052 37 H 6.578485 10.678087 7.310850 6.970779 10.077383 38 H 4.567608 12.448026 9.325414 8.840997 11.447874 39 H 2.665265 14.561839 11.663886 11.016519 13.163943 40 H 2.667000 13.167257 11.407489 10.281003 11.098986 41 H 4.583714 10.756879 8.974124 7.875403 8.972072 42 H 10.850961 4.581080 3.826785 4.536104 6.124932 43 H 10.764363 5.146552 2.779191 4.447140 7.173832 36 37 38 39 40 36 H 0.000000 37 H 5.517057 0.000000 38 H 6.582822 2.201950 0.000000 39 H 8.301257 4.644099 2.446939 0.000000 40 H 6.535885 6.311145 4.946089 4.291740 0.000000 41 H 4.109135 4.786381 4.288373 4.944454 2.472944 42 H 2.663582 7.024385 8.418880 10.333820 8.866625 43 H 3.371087 6.065366 7.702453 9.827643 9.131180 41 42 43 41 H 0.000000 42 H 6.508462 0.000000 43 H 6.764129 1.780347 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3346455 0.0585051 0.0556969 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.2604821403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.2252974304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.014530 -0.009834 0.007433 Rot= 1.000000 0.000258 -0.000011 -0.000524 Ang= 0.07 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2297 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2468 1713. Error on total polarization charges = 0.01008 SCF Done: E(RPW6B95D3) = -1756.80633298 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000081543 -0.000101415 0.000045860 2 9 0.000038490 -0.000053287 0.000154064 3 9 -0.000107505 0.000026502 -0.000322193 4 8 -0.000340308 -0.000452651 0.000209867 5 1 0.000280493 0.000015305 -0.000079621 6 7 -0.000174376 -0.000787269 -0.000115817 7 7 -0.000138000 0.000840549 0.000312180 8 7 0.000206710 0.000149932 -0.000841686 9 7 0.000047219 0.000054419 -0.000404776 10 7 -0.000028559 -0.000156734 0.000234043 11 6 0.000093730 -0.000434399 0.001288393 12 6 0.000036413 0.000029396 -0.000585573 13 6 0.000088796 0.000076521 -0.000012803 14 6 0.000046239 0.000663134 0.000025028 15 6 -0.000458785 -0.000393666 -0.000422306 16 6 0.000133731 0.000252071 0.000080945 17 6 0.000012736 -0.000393708 -0.000229859 18 6 0.000129453 0.000731479 -0.000029894 19 6 0.000094329 -0.000696231 0.000168797 20 6 -0.000081885 0.000794059 0.000196457 21 6 0.000015246 -0.000249000 0.000085463 22 6 -0.000004032 0.000190553 0.000073927 23 6 -0.000088090 0.000185421 0.000038596 24 6 0.000111238 -0.000402098 0.000151467 25 6 0.000000273 0.000019469 0.000061332 26 6 -0.000002591 -0.000201007 0.000065112 27 6 0.000005472 -0.000172127 0.000083345 28 6 -0.000008774 -0.000215523 0.000168714 29 6 0.000000409 0.000227578 -0.000074163 30 6 -0.000032572 0.000148763 0.000113608 31 6 0.000071973 0.000334153 -0.000498118 32 1 -0.000058059 -0.000059157 0.000175977 33 1 0.000050277 0.000081345 -0.000100161 34 1 0.000048889 0.000034572 0.000061824 35 1 0.000001889 -0.000036044 0.000102537 36 1 -0.000049629 -0.000095956 0.000000702 37 1 -0.000017245 0.000035397 -0.000079563 38 1 -0.000042067 0.000121517 0.000053392 39 1 0.000020773 0.000007795 -0.000082812 40 1 0.000021941 -0.000049056 -0.000045136 41 1 -0.000024781 -0.000010940 0.000087107 42 1 0.000038350 -0.000170046 -0.000005131 43 1 -0.000019353 0.000110383 -0.000109128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288393 RMS 0.000271849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000997484 RMS 0.000182237 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 DE= -7.73D-05 DEPred=-8.49D-05 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 1.5508D-01 1.9609D-01 Trust test= 9.10D-01 RLast= 6.54D-02 DXMaxT set to 1.55D-01 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00318 0.00814 0.01125 0.01206 0.01220 Eigenvalues --- 0.01341 0.01463 0.01629 0.01689 0.01716 Eigenvalues --- 0.01787 0.01841 0.01874 0.02011 0.02090 Eigenvalues --- 0.02121 0.02124 0.02129 0.02180 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02246 0.02253 Eigenvalues --- 0.02256 0.02259 0.02282 0.02297 0.02356 Eigenvalues --- 0.02371 0.02497 0.02518 0.02550 0.02665 Eigenvalues --- 0.03296 0.04750 0.05517 0.06745 0.06825 Eigenvalues --- 0.07941 0.08378 0.09194 0.12216 0.12649 Eigenvalues --- 0.15732 0.15988 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16022 0.16046 Eigenvalues --- 0.16176 0.17273 0.18681 0.21984 0.22053 Eigenvalues --- 0.22631 0.22981 0.23474 0.23525 0.23572 Eigenvalues --- 0.23770 0.24024 0.24550 0.24898 0.24961 Eigenvalues --- 0.24990 0.24997 0.25161 0.25301 0.25885 Eigenvalues --- 0.26971 0.28137 0.28492 0.30613 0.34631 Eigenvalues --- 0.34667 0.34860 0.35436 0.35535 0.35767 Eigenvalues --- 0.35828 0.35881 0.35929 0.35947 0.36016 Eigenvalues --- 0.36034 0.36299 0.36339 0.36422 0.37729 Eigenvalues --- 0.40092 0.41292 0.42150 0.42769 0.42951 Eigenvalues --- 0.43557 0.43648 0.44945 0.46093 0.46126 Eigenvalues --- 0.46934 0.47131 0.47293 0.47402 0.48655 Eigenvalues --- 0.49013 0.49972 0.51795 0.52307 0.52813 Eigenvalues --- 0.53922 0.54284 0.54456 0.56358 0.56946 Eigenvalues --- 0.60437 0.65659 1.28766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-2.73570065D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96336 0.06999 0.06176 -0.09511 Iteration 1 RMS(Cart)= 0.00688095 RMS(Int)= 0.00001077 Iteration 2 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33808 0.00007 0.00002 0.00045 0.00047 3.33856 R2 3.16903 0.00000 -0.00035 0.00097 0.00063 3.16966 R3 2.54964 -0.00009 0.00019 -0.00067 -0.00048 2.54915 R4 2.60381 -0.00025 0.00084 -0.00197 -0.00113 2.60268 R5 1.82414 -0.00027 0.00015 -0.00048 -0.00033 1.82381 R6 2.65850 0.00043 -0.00023 0.00133 0.00110 2.65959 R7 2.56431 0.00024 -0.00011 0.00045 0.00033 2.56464 R8 2.49106 -0.00079 0.00002 -0.00081 -0.00079 2.49027 R9 2.55428 -0.00060 -0.00005 -0.00044 -0.00049 2.55378 R10 2.48926 -0.00016 0.00007 -0.00029 -0.00022 2.48904 R11 2.53934 0.00031 -0.00001 0.00040 0.00040 2.53973 R12 2.71957 -0.00010 -0.00005 -0.00015 -0.00020 2.71937 R13 2.53353 -0.00016 0.00039 -0.00096 -0.00057 2.53295 R14 2.51810 0.00031 -0.00042 0.00114 0.00072 2.51882 R15 2.18999 0.00016 -0.00005 0.00014 0.00010 2.19008 R16 2.03621 -0.00019 0.00005 -0.00037 -0.00032 2.03589 R17 2.03354 -0.00012 0.00009 -0.00031 -0.00022 2.03331 R18 2.92111 0.00011 0.00006 0.00003 0.00009 2.92120 R19 2.04720 -0.00015 0.00010 -0.00036 -0.00026 2.04693 R20 2.05628 -0.00014 0.00010 -0.00040 -0.00030 2.05598 R21 2.93902 0.00039 -0.00115 0.00269 0.00154 2.94056 R22 2.78267 -0.00006 0.00057 -0.00096 -0.00040 2.78228 R23 2.63556 -0.00031 0.00019 -0.00071 -0.00052 2.63504 R24 2.62716 0.00044 -0.00034 0.00112 0.00078 2.62794 R25 2.61291 -0.00005 0.00002 -0.00003 -0.00001 2.61290 R26 2.03958 -0.00004 0.00004 -0.00009 -0.00006 2.03952 R27 2.62936 0.00036 -0.00047 0.00145 0.00098 2.63035 R28 2.61801 -0.00026 0.00062 -0.00170 -0.00107 2.61694 R29 2.05271 -0.00008 0.00009 -0.00032 -0.00023 2.05248 R30 2.58280 -0.00045 0.00041 -0.00144 -0.00103 2.58178 R31 2.60178 -0.00005 -0.00014 0.00026 0.00012 2.60190 R32 2.04243 -0.00010 0.00003 -0.00019 -0.00016 2.04227 R33 2.65315 -0.00018 0.00048 -0.00127 -0.00079 2.65236 R34 2.03628 -0.00007 0.00007 -0.00024 -0.00017 2.03611 R35 2.77284 0.00018 -0.00008 0.00046 0.00037 2.77321 R36 2.63989 0.00012 -0.00009 0.00031 0.00023 2.64011 R37 2.64173 0.00016 -0.00010 0.00042 0.00032 2.64205 R38 2.61235 -0.00006 0.00010 -0.00030 -0.00021 2.61214 R39 2.04155 -0.00013 0.00008 -0.00032 -0.00024 2.04131 R40 2.64039 0.00012 -0.00011 0.00038 0.00026 2.64065 R41 2.04073 -0.00007 0.00005 -0.00018 -0.00013 2.04060 R42 2.64209 0.00007 -0.00004 0.00017 0.00013 2.64221 R43 2.69904 -0.00019 0.00012 -0.00051 -0.00038 2.69866 R44 2.61038 -0.00016 0.00009 -0.00039 -0.00030 2.61009 R45 2.04105 -0.00006 0.00004 -0.00013 -0.00009 2.04096 R46 2.04048 -0.00008 0.00007 -0.00024 -0.00017 2.04031 A1 1.55303 0.00001 0.00030 -0.00065 -0.00035 1.55267 A2 1.90713 0.00008 -0.00037 0.00073 0.00036 1.90750 A3 1.79066 -0.00071 0.00006 -0.00165 -0.00159 1.78908 A4 1.78724 -0.00095 0.00009 -0.00222 -0.00213 1.78511 A5 1.91479 0.00054 -0.00007 0.00120 0.00113 1.91591 A6 2.10839 -0.00039 0.00014 -0.00111 -0.00098 2.10742 A7 2.25362 -0.00015 -0.00002 -0.00024 -0.00026 2.25336 A8 1.95702 0.00003 0.00037 -0.00054 -0.00018 1.95684 A9 2.00787 0.00100 -0.00009 0.00243 0.00233 2.01021 A10 2.15209 -0.00046 0.00004 -0.00107 -0.00103 2.15107 A11 2.12318 -0.00053 0.00006 -0.00134 -0.00129 2.12189 A12 1.92409 0.00012 0.00001 0.00025 0.00026 1.92435 A13 2.21983 -0.00011 -0.00009 -0.00012 -0.00021 2.21962 A14 2.13927 -0.00001 0.00009 -0.00013 -0.00005 2.13922 A15 1.93020 -0.00004 -0.00004 -0.00002 -0.00006 1.93015 A16 1.87856 0.00003 0.00002 0.00058 0.00060 1.87916 A17 1.91747 -0.00005 -0.00010 -0.00051 -0.00061 1.91686 A18 1.92786 0.00007 -0.00002 0.00062 0.00060 1.92846 A19 1.88764 0.00004 -0.00013 0.00003 -0.00011 1.88754 A20 1.92241 -0.00004 0.00027 -0.00071 -0.00045 1.92196 A21 1.83248 -0.00007 0.00010 -0.00103 -0.00093 1.83155 A22 1.95235 0.00002 -0.00006 -0.00001 -0.00006 1.95229 A23 1.95949 -0.00015 0.00049 -0.00175 -0.00125 1.95824 A24 1.92036 0.00004 0.00002 0.00060 0.00062 1.92098 A25 1.94960 0.00004 -0.00047 0.00122 0.00075 1.95036 A26 1.85147 0.00011 -0.00009 0.00099 0.00090 1.85238 A27 2.09289 -0.00022 0.00051 -0.00111 -0.00059 2.09230 A28 2.12530 0.00025 -0.00022 0.00044 0.00022 2.12552 A29 2.06207 -0.00004 -0.00025 0.00054 0.00028 2.06235 A30 2.06399 0.00016 -0.00039 0.00121 0.00082 2.06481 A31 2.14127 -0.00016 0.00043 -0.00128 -0.00084 2.14042 A32 2.07634 0.00000 -0.00005 0.00005 0.00000 2.07635 A33 2.06210 -0.00009 0.00002 -0.00021 -0.00019 2.06190 A34 2.08766 0.00022 -0.00030 0.00098 0.00069 2.08834 A35 2.13256 -0.00013 0.00027 -0.00080 -0.00053 2.13202 A36 2.08860 -0.00016 0.00084 -0.00233 -0.00149 2.08710 A37 2.05418 0.00008 -0.00048 0.00129 0.00081 2.05499 A38 2.13960 0.00008 -0.00035 0.00098 0.00063 2.14023 A39 2.05058 0.00035 -0.00172 0.00470 0.00299 2.05357 A40 2.03273 0.00033 -0.00102 0.00262 0.00160 2.03433 A41 2.08532 -0.00014 -0.00030 0.00074 0.00043 2.08575 A42 2.16434 -0.00019 0.00134 -0.00349 -0.00215 2.16219 A43 2.22638 -0.00000 0.00035 -0.00041 -0.00006 2.22632 A44 2.04207 0.00003 -0.00040 0.00072 0.00032 2.04239 A45 2.01468 -0.00002 0.00005 -0.00030 -0.00025 2.01443 A46 1.96831 -0.00003 -0.00044 0.00073 0.00028 1.96859 A47 2.19298 0.00001 0.00045 -0.00067 -0.00022 2.19276 A48 2.12052 0.00001 0.00002 -0.00013 -0.00010 2.12042 A49 1.95277 0.00006 -0.00009 0.00027 0.00018 1.95295 A50 2.10113 -0.00007 0.00027 -0.00062 -0.00034 2.10079 A51 2.22926 0.00001 -0.00019 0.00035 0.00017 2.22943 A52 1.99363 -0.00008 -0.00013 0.00021 0.00007 1.99370 A53 2.10161 0.00004 0.00019 -0.00037 -0.00018 2.10143 A54 2.18791 0.00003 -0.00005 0.00015 0.00009 2.18801 A55 2.12076 -0.00001 0.00018 -0.00034 -0.00016 2.12060 A56 2.07875 0.00001 -0.00015 0.00031 0.00016 2.07891 A57 2.08368 0.00000 -0.00003 0.00003 -0.00001 2.08368 A58 2.10327 -0.00003 0.00002 -0.00002 -0.00000 2.10326 A59 2.10774 0.00006 -0.00004 0.00021 0.00017 2.10791 A60 2.07216 -0.00003 0.00002 -0.00019 -0.00017 2.07200 A61 2.08872 -0.00005 0.00008 -0.00024 -0.00016 2.08856 A62 2.10007 -0.00002 0.00008 -0.00022 -0.00015 2.09992 A63 2.09440 0.00007 -0.00015 0.00046 0.00031 2.09470 A64 2.09863 0.00011 -0.00014 0.00043 0.00029 2.09892 A65 2.09164 0.00005 0.00007 -0.00016 -0.00009 2.09154 A66 2.09292 -0.00016 0.00007 -0.00027 -0.00020 2.09272 A67 2.08797 -0.00008 0.00011 -0.00034 -0.00023 2.08774 A68 2.09369 0.00008 -0.00016 0.00047 0.00031 2.09401 A69 2.10152 -0.00000 0.00005 -0.00014 -0.00009 2.10143 A70 2.10410 0.00004 -0.00003 0.00014 0.00011 2.10421 A71 2.07932 0.00003 -0.00008 0.00020 0.00011 2.07943 A72 2.09976 -0.00007 0.00011 -0.00034 -0.00022 2.09954 A73 3.14774 -0.00050 -0.00017 -0.00535 -0.00553 3.14221 A74 3.14100 0.00002 0.00008 0.00060 0.00068 3.14168 D1 -0.00605 0.00004 -0.00107 0.00290 0.00184 -0.00421 D2 3.07971 0.00003 -0.00051 0.00156 0.00105 3.08076 D3 0.00289 -0.00006 0.00115 -0.00342 -0.00227 0.00062 D4 3.13749 -0.00003 0.00054 -0.00188 -0.00135 3.13614 D5 -2.85296 0.00002 0.00170 -0.00023 0.00147 -2.85150 D6 -0.77066 0.00004 0.00174 -0.00014 0.00161 -0.76905 D7 1.30860 0.00010 0.00193 -0.00007 0.00186 1.31046 D8 0.00437 -0.00009 -0.00076 -0.00147 -0.00223 0.00214 D9 3.13607 0.00003 0.00013 0.00037 0.00050 3.13657 D10 -0.01183 0.00006 0.00044 0.00091 0.00135 -0.01048 D11 3.13206 0.00005 -0.00013 0.00129 0.00116 3.13322 D12 -0.01188 -0.00005 -0.00042 -0.00072 -0.00113 -0.01302 D13 -3.04288 -0.00002 -0.00082 0.00060 -0.00021 -3.04309 D14 0.00463 0.00009 0.00074 0.00137 0.00211 0.00674 D15 -3.12726 -0.00003 -0.00014 -0.00043 -0.00057 -3.12782 D16 0.01569 0.00000 -0.00002 -0.00012 -0.00015 0.01555 D17 -3.12807 0.00001 0.00051 -0.00048 0.00003 -3.12804 D18 3.03477 -0.00004 0.00043 -0.00164 -0.00121 3.03356 D19 -0.10899 -0.00003 0.00097 -0.00200 -0.00103 -0.11003 D20 1.76143 0.00005 0.00067 -0.00019 0.00048 1.76192 D21 -0.34596 -0.00003 0.00070 -0.00130 -0.00059 -0.34655 D22 -2.43929 0.00003 0.00042 -0.00049 -0.00007 -2.43936 D23 -1.24581 0.00004 0.00018 0.00134 0.00152 -1.24430 D24 2.92998 -0.00004 0.00022 0.00022 0.00044 2.93042 D25 0.83664 0.00002 -0.00006 0.00103 0.00097 0.83761 D26 0.00762 -0.00001 0.00067 -0.00151 -0.00085 0.00677 D27 -3.08076 -0.00000 0.00012 -0.00022 -0.00009 -3.08086 D28 -0.00547 -0.00003 0.00023 -0.00114 -0.00092 -0.00639 D29 -3.13794 0.00001 -0.00016 0.00048 0.00032 -3.13762 D30 1.21437 0.00001 -0.00446 -0.00057 -0.00504 1.20933 D31 -0.88921 0.00000 -0.00446 -0.00028 -0.00474 -0.89396 D32 -2.94075 -0.00019 -0.00407 -0.00266 -0.00673 -2.94747 D33 -2.99103 0.00007 -0.00447 0.00053 -0.00394 -2.99497 D34 1.18858 0.00006 -0.00447 0.00082 -0.00365 1.18493 D35 -0.86296 -0.00013 -0.00408 -0.00156 -0.00563 -0.86859 D36 -0.88601 0.00008 -0.00424 0.00004 -0.00419 -0.89020 D37 -2.98959 0.00007 -0.00424 0.00034 -0.00390 -2.99349 D38 1.24206 -0.00012 -0.00384 -0.00204 -0.00588 1.23618 D39 -0.05970 -0.00004 -0.00069 -0.00551 -0.00621 -0.06591 D40 -3.11771 -0.00002 -0.00124 -0.00374 -0.00498 -3.12269 D41 1.96999 -0.00009 -0.00060 -0.00641 -0.00701 1.96298 D42 -1.08802 -0.00007 -0.00115 -0.00464 -0.00578 -1.09381 D43 -2.20169 0.00005 -0.00121 -0.00401 -0.00522 -2.20691 D44 1.02348 0.00007 -0.00175 -0.00224 -0.00399 1.01949 D45 0.09774 -0.00001 0.00019 0.00175 0.00195 0.09968 D46 -3.03161 -0.00003 0.00039 0.00087 0.00126 -3.03035 D47 -1.95545 0.00014 0.00006 0.00340 0.00346 -1.95199 D48 1.19839 0.00013 0.00025 0.00251 0.00277 1.20116 D49 2.23520 0.00000 0.00036 0.00136 0.00172 2.23692 D50 -0.89414 -0.00001 0.00055 0.00047 0.00103 -0.89311 D51 -3.08829 0.00001 -0.00009 0.00097 0.00088 -3.08741 D52 -0.00778 0.00002 -0.00013 0.00059 0.00045 -0.00733 D53 -0.02727 0.00001 0.00044 -0.00075 -0.00031 -0.02758 D54 3.05323 0.00002 0.00040 -0.00112 -0.00073 3.05250 D55 0.03789 0.00010 -0.00048 0.00272 0.00224 0.04014 D56 3.13629 -0.00003 -0.00015 -0.00056 -0.00072 3.13557 D57 -3.02154 0.00013 -0.00106 0.00454 0.00349 -3.01805 D58 0.07686 -0.00000 -0.00073 0.00126 0.00053 0.07738 D59 3.13476 0.00005 0.00062 -0.00006 0.00056 3.13532 D60 -0.05191 -0.00001 0.00040 -0.00091 -0.00051 -0.05242 D61 0.05193 0.00005 0.00065 0.00035 0.00100 0.05293 D62 -3.13473 -0.00001 0.00042 -0.00050 -0.00008 -3.13481 D63 -3.10092 -0.00006 -0.00109 0.00094 -0.00015 -3.10107 D64 0.08295 -0.00000 -0.00121 0.00242 0.00121 0.08417 D65 0.08639 0.00001 -0.00087 0.00183 0.00096 0.08735 D66 -3.01292 0.00007 -0.00098 0.00331 0.00233 -3.01059 D67 -0.03786 -0.00001 0.00055 -0.00123 -0.00068 -0.03854 D68 3.05930 -0.00006 0.00067 -0.00279 -0.00212 3.05718 D69 3.05378 -0.00012 0.00055 -0.00361 -0.00305 3.05072 D70 -0.04340 0.00001 0.00023 -0.00027 -0.00003 -0.04343 D71 0.09150 0.00000 -0.00024 0.00020 -0.00004 0.09146 D72 -3.11048 -0.00001 0.00034 -0.00122 -0.00088 -3.11135 D73 -3.06218 0.00002 -0.00043 0.00108 0.00065 -3.06153 D74 0.01903 -0.00000 0.00015 -0.00034 -0.00019 0.01884 D75 0.00078 0.00006 -0.00106 0.00341 0.00236 0.00313 D76 3.13272 0.00003 -0.00065 0.00169 0.00104 3.13376 D77 -3.13319 0.00003 -0.00039 0.00174 0.00135 -3.13184 D78 -0.00125 -0.00000 0.00002 0.00002 0.00004 -0.00121 D79 -3.06884 -0.00004 -0.00027 -0.00119 -0.00146 -3.07031 D80 0.07320 -0.00003 -0.00030 -0.00093 -0.00123 0.07197 D81 0.08295 -0.00000 -0.00070 0.00062 -0.00008 0.08288 D82 -3.05819 0.00001 -0.00073 0.00089 0.00016 -3.05803 D83 -3.13864 0.00000 0.00001 0.00011 0.00012 -3.13852 D84 0.00909 -0.00000 0.00001 -0.00006 -0.00005 0.00905 D85 0.00250 -0.00000 0.00004 -0.00015 -0.00011 0.00239 D86 -3.13295 -0.00001 0.00004 -0.00032 -0.00029 -3.13324 D87 3.13881 -0.00000 -0.00003 -0.00008 -0.00011 3.13871 D88 -0.00132 -0.00000 -0.00001 -0.00007 -0.00008 -0.00139 D89 -0.00234 0.00000 -0.00005 0.00018 0.00013 -0.00221 D90 3.14072 0.00001 -0.00003 0.00019 0.00015 3.14087 D91 -0.00084 0.00000 0.00000 0.00005 0.00005 -0.00079 D92 -3.14059 -0.00000 -0.00000 -0.00007 -0.00007 -3.14066 D93 3.13473 0.00001 0.00001 0.00021 0.00022 3.13495 D94 -0.00502 0.00000 0.00000 0.00010 0.00010 -0.00492 D95 -0.00100 -0.00000 -0.00004 0.00003 -0.00000 -0.00100 D96 3.14121 -0.00001 -0.00001 -0.00014 -0.00015 3.14105 D97 3.13876 0.00000 -0.00003 0.00015 0.00012 3.13887 D98 -0.00222 -0.00000 -0.00001 -0.00003 -0.00003 -0.00226 D99 0.00116 0.00000 0.00002 -0.00001 0.00002 0.00117 D100 -3.14128 -0.00000 0.00003 -0.00009 -0.00006 -3.14134 D101 -3.14105 0.00001 -0.00000 0.00017 0.00017 -3.14088 D102 -0.00030 0.00000 0.00001 0.00009 0.00009 -0.00021 D103 0.00052 -0.00000 0.00002 -0.00010 -0.00008 0.00045 D104 3.14063 -0.00000 0.00000 -0.00011 -0.00011 3.14053 D105 -3.14022 0.00000 0.00002 -0.00002 0.00000 -3.14022 D106 -0.00011 -0.00000 -0.00000 -0.00002 -0.00003 -0.00014 Item Value Threshold Converged? Maximum Force 0.000997 0.000002 NO RMS Force 0.000182 0.000001 NO Maximum Displacement 0.037823 0.000006 NO RMS Displacement 0.006881 0.000004 NO Predicted change in Energy=-1.363880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234115 5.343865 7.760261 2 9 0 -0.211048 7.375131 1.431840 3 9 0 3.003168 10.099658 4.851694 4 8 0 2.760616 5.898300 5.087401 5 1 0 1.816775 5.708161 5.020577 6 7 0 4.877026 6.217185 1.529126 7 7 0 4.827177 8.225950 2.558674 8 7 0 4.706415 7.225269 3.458866 9 7 0 1.906335 7.717695 8.765245 10 7 0 -0.141048 9.169689 15.920356 11 6 0 4.930999 7.569007 1.421789 12 6 0 4.726837 6.039679 2.826243 13 6 0 4.444414 7.510174 4.844865 14 6 0 2.949643 7.290382 5.171899 15 6 0 2.061269 8.058675 4.151168 16 6 0 1.272013 7.350265 3.245859 17 6 0 0.545579 8.064156 2.310724 18 6 0 0.532336 9.455829 2.288060 19 6 0 1.346041 10.161518 3.158478 20 6 0 2.101136 9.444529 4.042961 21 6 0 2.598207 7.819876 6.500000 22 6 0 2.236680 7.104958 7.619798 23 6 0 1.791623 5.503416 9.370265 24 6 0 1.660884 6.849352 9.746249 25 6 0 1.277280 7.325093 11.080466 26 6 0 1.096751 6.440723 12.146839 27 6 0 0.731739 6.910959 13.394381 28 6 0 0.543221 8.281837 13.588806 29 6 0 0.723547 9.175207 12.528460 30 6 0 1.088109 8.695047 11.285782 31 6 0 0.165454 8.771570 14.875987 32 1 0 5.056216 8.082448 0.482974 33 1 0 4.632360 5.103238 3.347677 34 1 0 1.250413 6.271741 3.212114 35 1 0 -0.157250 9.943822 1.605415 36 1 0 2.612503 8.893833 6.619904 37 1 0 1.637246 4.629891 9.981862 38 1 0 1.244466 5.378776 12.015260 39 1 0 0.593873 6.224730 14.216658 40 1 0 0.576864 10.233881 12.683876 41 1 0 1.229322 9.375041 10.459109 42 1 0 4.725060 8.540315 5.027487 43 1 0 5.030636 6.845133 5.475549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.081932 0.000000 3 F 5.627501 5.426751 0.000000 4 O 2.780068 4.937098 4.214949 0.000000 5 H 2.795130 4.446334 4.552065 0.965119 0.000000 6 N 6.824567 5.219081 5.442830 4.152373 4.670597 7 N 6.487441 5.232338 3.477891 4.010373 4.632791 8 N 5.306029 5.320971 3.619825 2.863408 3.618090 9 N 2.598557 7.640648 4.710910 4.191245 4.250740 10 N 9.320165 14.599398 11.544099 11.682232 11.602605 11 C 7.238830 5.145710 4.678137 4.575864 5.110030 12 C 5.571566 5.301934 4.853547 2.999808 3.659709 13 C 4.251806 5.774106 2.963556 2.343532 3.191021 14 C 3.316704 4.897468 2.827972 1.407397 1.951849 15 C 4.519471 3.609073 2.354468 2.456184 2.518048 16 C 5.033001 2.343235 3.624192 2.777664 2.478486 17 C 6.320489 1.348954 4.079159 4.160199 3.809194 18 C 7.053317 2.369607 3.618251 5.045548 4.812634 19 C 6.721224 3.629016 2.369995 4.888435 4.849886 20 C 5.536375 4.055435 1.377281 3.755199 3.872602 21 C 2.802044 5.811708 2.842237 2.390454 2.694192 22 C 1.766688 6.659969 4.149473 2.853694 2.980489 23 C 1.677310 8.398368 6.558259 4.408832 4.354577 24 C 2.557193 8.538733 6.026847 4.880448 4.864011 25 C 3.983034 9.762869 7.033811 6.336628 6.295060 26 C 4.662485 10.834882 8.381013 7.273124 7.199910 27 C 6.037900 12.008609 9.397058 8.610909 8.529046 28 C 6.742607 12.214044 9.257049 9.103405 9.036610 29 C 6.300534 11.280457 8.061267 8.381953 8.341695 30 C 4.997304 10.026473 6.858416 7.002785 6.978914 31 C 8.164685 13.521719 10.502519 10.526489 10.451816 32 H 8.271819 5.398584 5.231621 5.589368 6.059790 33 H 5.027960 5.682476 5.466310 2.676227 3.330472 34 H 4.744919 2.553960 4.518110 2.436570 1.977100 35 H 8.047382 2.575112 4.533305 6.083126 5.787999 36 H 3.747781 6.098762 2.175592 3.368045 3.652334 37 H 2.408635 9.168173 7.622514 5.179437 5.080281 38 H 4.368711 10.867968 8.757650 7.110826 7.025783 39 H 6.719478 12.861683 10.417405 9.388540 9.291408 40 H 7.134474 11.636218 8.200490 9.015124 8.985860 41 H 4.954167 9.357665 5.925766 6.579350 6.585495 42 H 4.887756 6.217032 2.329671 3.292852 4.059467 43 H 3.910786 6.641365 3.884810 2.490009 3.439275 6 7 8 9 10 6 N 0.000000 7 N 2.257785 0.000000 8 N 2.183859 1.351404 0.000000 9 N 7.964795 6.878311 6.020016 0.000000 10 N 15.524363 14.286652 13.511750 7.582590 0.000000 11 C 1.357151 1.317141 2.078046 7.943365 15.443324 12 C 1.317793 2.204868 1.343969 6.785479 14.316042 13 C 3.585122 2.426007 1.439030 4.674858 12.101527 14 C 4.258681 3.351025 2.454581 3.766062 11.340788 15 C 4.265522 3.195976 2.858433 4.629253 12.024905 16 C 4.150562 3.725351 3.443271 5.567854 12.882155 17 C 4.773220 4.291822 4.397103 6.605494 13.671713 18 C 5.471849 4.475656 4.875358 6.845650 13.651916 19 C 5.538990 4.027965 4.472572 6.141827 12.886453 20 C 4.943753 3.334568 3.471853 5.031886 12.090303 21 C 5.698353 4.546125 3.747878 2.370752 9.902960 22 C 6.697451 5.795021 4.840188 1.340382 8.877836 23 C 8.456514 7.938800 6.812152 2.298312 7.751159 24 C 8.846712 7.973811 6.996267 1.332904 6.837435 25 C 10.267119 9.275465 8.358093 2.431068 5.370170 26 C 11.272812 10.442031 9.440660 3.704222 4.818592 27 C 12.587653 11.658231 10.705667 4.843490 3.499166 28 C 12.980006 11.832972 11.002918 5.044113 2.587011 29 C 12.123805 10.823008 10.095694 4.205367 3.500359 30 C 10.755837 9.505950 8.747171 2.824503 4.818235 31 C 14.382716 13.181258 12.383942 6.440690 1.158943 32 H 2.146101 2.093224 3.116577 8.868530 16.325024 33 H 2.146594 3.226734 2.126232 6.604290 14.049687 34 H 3.998469 4.127852 3.593612 5.775663 13.108534 35 H 6.263992 5.357640 5.872057 7.776709 14.335867 36 H 6.181306 4.673803 4.142552 2.546461 9.703429 37 H 9.190453 8.843699 7.661936 3.329729 7.683606 38 H 11.129125 10.505676 9.413102 4.058473 5.616088 39 H 13.391003 12.563214 11.560458 5.802534 3.480729 40 H 12.611649 11.163183 10.545413 4.842969 3.481767 41 H 10.149996 8.756817 8.106485 2.464613 5.634296 42 H 4.202209 2.490841 2.047014 4.753184 11.946954 43 H 3.999021 3.233606 2.077650 4.620035 11.884607 11 12 13 14 15 11 C 0.000000 12 C 2.086389 0.000000 13 C 3.457987 2.513355 0.000000 14 C 4.250497 3.197621 1.545833 0.000000 15 C 3.990568 3.596808 2.541938 1.556077 0.000000 16 C 4.094296 3.718807 3.556195 2.554929 1.394402 17 C 4.501920 4.674097 4.682914 3.816356 2.384236 18 C 4.864027 5.436319 5.062330 4.341551 2.785830 19 C 4.752802 5.341322 4.412872 3.856012 2.432886 20 C 4.289085 4.468525 3.142568 2.575814 1.390644 21 C 5.594021 4.603983 2.498774 1.472318 2.421226 22 C 6.774216 5.505803 3.569109 2.556346 3.601630 23 C 8.792076 7.192168 5.616371 4.707497 5.817304 24 C 8.972635 7.611972 5.675235 4.772848 5.738266 25 C 10.329530 9.037916 6.996264 6.140779 7.011986 26 C 11.445574 10.010588 8.103666 7.266699 8.214549 27 C 12.704714 11.331615 9.340088 8.524803 9.408607 28 C 12.953649 11.762767 9.605794 8.810118 9.561553 29 C 11.985018 10.954035 8.697978 7.913726 8.556586 30 C 10.645850 9.584108 7.358948 6.543543 7.228743 31 C 14.323827 13.170641 10.978344 10.203673 10.914398 32 H 1.077347 3.126069 4.441609 5.201062 4.735601 33 H 3.142968 1.075983 2.840816 3.308009 3.998839 34 H 4.293585 3.505464 3.794896 2.786713 2.175418 35 H 5.618162 6.370798 6.131232 5.423407 3.867360 36 H 5.843884 5.196968 2.901926 2.186650 2.663833 37 H 9.631306 7.920604 6.524183 5.651225 6.777414 38 H 11.428440 9.848945 8.136159 7.307082 8.348231 39 H 13.576687 12.118465 10.213205 9.407068 10.335894 40 H 12.365057 11.488539 9.155688 8.409759 8.929842 41 H 9.931632 9.034263 6.733074 5.938004 6.497313 42 H 3.739907 3.331465 1.083191 2.176073 2.845293 43 H 4.119088 2.785655 1.087978 2.149647 3.470418 16 17 18 19 20 16 C 0.000000 17 C 1.382687 0.000000 18 C 2.428560 1.391921 0.000000 19 C 2.813585 2.399657 1.384825 0.000000 20 C 2.389302 2.706628 2.353920 1.366217 0.000000 21 C 3.545244 4.671508 4.968360 4.268134 2.987242 22 C 4.485766 5.653862 6.071146 5.480800 4.276182 23 C 6.417881 7.612302 8.207619 7.777066 6.633878 24 C 6.531248 7.616212 7.980722 7.380264 6.281422 25 C 7.834649 8.831194 9.077521 8.414744 7.395757 26 C 8.949046 9.984413 10.324968 9.731243 8.700832 27 C 10.172384 11.145043 11.395899 10.757193 9.784850 28 C 10.410357 11.280184 11.361569 10.628710 9.741772 29 C 9.476176 10.279506 10.246029 9.442291 8.600813 30 C 8.153688 9.013547 9.046915 8.262574 7.351626 31 C 11.768792 12.590901 12.611849 11.858573 11.025162 32 H 4.742343 4.866913 5.060632 5.024565 4.822994 33 H 4.043690 5.152095 6.072729 6.035055 5.073197 34 H 1.079267 2.126510 3.392333 3.891321 3.388306 35 H 3.385320 2.127105 1.086127 2.172391 3.360243 36 H 3.945085 4.850729 4.838162 3.897745 2.684288 37 H 7.273759 8.475392 9.149049 8.788758 7.659405 38 H 8.988321 10.093450 10.571088 10.066157 8.990094 39 H 11.049215 12.047286 12.358611 11.762117 10.776970 40 H 9.893161 10.597687 10.424986 9.556677 8.809761 41 H 7.492164 8.281432 8.201120 7.343799 6.475481 42 H 4.063736 5.007553 5.091322 4.187990 2.944805 43 H 4.399309 5.622977 6.100042 5.472062 4.170268 21 22 23 24 25 21 C 0.000000 22 C 1.376865 0.000000 23 C 3.775578 2.413949 0.000000 24 C 3.515484 2.217808 1.403568 0.000000 25 C 4.792737 3.597934 2.551048 1.467521 0.000000 26 C 6.003601 4.715374 3.011770 2.499611 1.397087 27 C 7.200162 5.970620 4.392954 3.765100 2.413157 28 C 7.395104 6.315213 5.203290 4.250462 2.783159 29 C 6.457059 5.538092 4.959540 3.745517 2.413758 30 C 5.094117 4.157768 3.788225 2.470794 1.398111 31 C 8.773892 7.727862 6.605925 5.678507 4.211227 32 H 6.505025 7.735601 9.812895 9.942689 11.276559 33 H 4.631959 5.291237 6.670944 7.267758 8.717180 34 H 3.876011 4.592891 6.229450 6.572446 7.938591 35 H 6.005052 7.068441 9.154683 8.896884 9.934396 36 H 1.080724 2.083531 4.442213 3.854804 4.913286 37 H 4.819006 3.473417 1.077464 2.232057 2.932681 38 H 6.181398 4.825379 2.703870 2.735764 2.159413 39 H 8.130724 6.855085 5.044049 4.638235 3.393162 40 H 6.939277 6.179808 5.901945 4.610833 3.394488 41 H 4.468437 3.772232 4.060942 2.659609 2.142585 42 H 2.685299 3.869413 6.057023 5.874968 7.071245 43 H 2.813598 3.531501 5.240250 5.440049 6.762628 26 27 28 29 30 26 C 0.000000 27 C 1.382287 0.000000 28 C 2.403199 1.397371 0.000000 29 C 2.786094 2.424192 1.398200 0.000000 30 C 2.413187 2.784989 2.402409 1.381198 0.000000 31 C 3.707885 2.444935 1.428069 2.446482 3.707657 32 H 12.426519 13.666672 13.862530 12.847564 11.524835 33 H 9.576777 10.927899 11.476292 10.777130 9.406185 34 H 8.937644 10.215488 10.593222 9.772513 8.431065 35 H 11.178813 12.205257 12.118355 10.985422 9.839708 36 H 6.233960 7.304971 7.295345 6.209538 4.912607 37 H 2.873738 4.203391 5.248204 5.289603 4.304329 38 H 1.080215 2.124253 3.375730 3.866215 3.399153 39 H 2.140956 1.079841 2.151384 3.401785 3.864812 40 H 3.866101 3.401560 2.151861 1.080028 2.141039 41 H 3.387658 3.864597 3.385385 2.139616 1.079685 42 H 8.261845 9.413094 9.531568 8.525245 7.240001 43 H 7.755328 9.010703 9.382215 8.586258 7.261165 31 32 33 34 35 31 C 0.000000 32 H 15.216875 0.000000 33 H 12.896195 4.154741 0.000000 34 H 11.977989 5.021056 3.580691 0.000000 35 H 13.326155 5.648435 7.029019 4.248197 0.000000 36 H 8.611963 6.655223 5.399621 4.510398 5.824012 37 H 6.578155 10.669507 7.294325 6.976733 10.080821 38 H 4.567174 12.443187 9.310249 8.848322 11.452918 39 H 2.665455 14.559455 11.649115 11.024212 13.169635 40 H 2.667014 13.174038 11.398910 10.289144 11.106546 41 H 4.583100 10.762862 8.966685 7.883518 8.979644 42 H 10.855250 4.579509 3.826729 4.529368 6.125142 43 H 10.758689 5.143676 2.778608 4.443197 7.175930 36 37 38 39 40 36 H 0.000000 37 H 5.516800 0.000000 38 H 6.583085 2.202228 0.000000 39 H 8.301184 4.643882 2.446440 0.000000 40 H 6.535389 6.311100 4.946189 4.292202 0.000000 41 H 4.109044 4.786503 4.288585 4.944434 2.472427 42 H 2.669020 7.026510 8.422519 10.337772 8.871076 43 H 3.369583 6.060467 7.697604 9.822259 9.125770 41 42 43 41 H 0.000000 42 H 6.513024 0.000000 43 H 6.759164 1.779825 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3346713 0.0585032 0.0556658 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2821.9853909037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.9502146318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.001618 0.000830 -0.001365 Rot= 1.000000 -0.000037 0.000005 -0.000049 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2679 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2365 1505. Error on total polarization charges = 0.01008 SCF Done: E(RPW6B95D3) = -1756.80634571 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000158127 0.000025976 0.000099703 2 9 -0.000015034 -0.000045391 0.000027036 3 9 0.000052130 -0.000031121 -0.000077292 4 8 -0.000137174 -0.000176779 0.000120051 5 1 0.000089192 0.000031012 -0.000056429 6 7 0.000126797 -0.000095460 -0.000059312 7 7 0.000069400 0.000013893 0.000017020 8 7 -0.000010702 0.000043134 -0.000066096 9 7 -0.000021207 -0.000038212 -0.000094832 10 7 -0.000027180 0.000008488 0.000056720 11 6 -0.000146897 0.000043322 0.000082734 12 6 -0.000077207 0.000013762 -0.000040999 13 6 -0.000033327 -0.000092620 0.000029094 14 6 -0.000202172 0.000380899 -0.000043701 15 6 0.000031537 -0.000151489 -0.000094299 16 6 0.000083954 0.000116941 0.000012569 17 6 -0.000012090 0.000008600 -0.000103326 18 6 0.000028677 0.000092572 0.000009189 19 6 0.000031374 -0.000139984 0.000107954 20 6 -0.000005472 0.000103425 -0.000056561 21 6 0.000073665 -0.000147281 0.000070926 22 6 0.000174508 0.000045139 -0.000082342 23 6 0.000129940 0.000037956 -0.000040606 24 6 -0.000084803 -0.000080104 0.000132365 25 6 -0.000005714 0.000028845 0.000015448 26 6 0.000017519 -0.000057334 -0.000046903 27 6 -0.000024531 0.000002105 0.000098309 28 6 -0.000015188 -0.000032357 0.000017629 29 6 -0.000010228 0.000073046 0.000012976 30 6 0.000032091 -0.000042132 -0.000016088 31 6 0.000060287 -0.000013019 -0.000092655 32 1 -0.000007424 -0.000014285 0.000011524 33 1 0.000019709 0.000043579 -0.000013509 34 1 0.000026048 0.000005521 0.000060600 35 1 0.000004337 -0.000021671 0.000021041 36 1 -0.000065304 -0.000028690 -0.000005990 37 1 -0.000000082 -0.000002889 -0.000013198 38 1 -0.000012514 0.000037298 0.000016168 39 1 0.000005326 0.000011111 -0.000022293 40 1 0.000010108 -0.000025874 -0.000009977 41 1 -0.000004076 0.000001854 0.000014159 42 1 -0.000007417 0.000013530 -0.000009930 43 1 0.000017270 0.000054688 0.000013125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380899 RMS 0.000074715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252334 RMS 0.000052291 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 DE= -1.27D-05 DEPred=-1.36D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 2.6081D-01 7.5309D-02 Trust test= 9.33D-01 RLast= 2.51D-02 DXMaxT set to 1.55D-01 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00343 0.00771 0.01099 0.01201 0.01228 Eigenvalues --- 0.01331 0.01467 0.01629 0.01710 0.01731 Eigenvalues --- 0.01814 0.01843 0.01873 0.02059 0.02087 Eigenvalues --- 0.02120 0.02123 0.02125 0.02184 0.02189 Eigenvalues --- 0.02192 0.02225 0.02225 0.02247 0.02256 Eigenvalues --- 0.02258 0.02259 0.02290 0.02296 0.02356 Eigenvalues --- 0.02369 0.02497 0.02521 0.02550 0.02825 Eigenvalues --- 0.03374 0.04949 0.05511 0.06612 0.06861 Eigenvalues --- 0.08088 0.08353 0.09195 0.11679 0.12594 Eigenvalues --- 0.15760 0.15974 0.15990 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16010 0.16025 0.16052 Eigenvalues --- 0.16145 0.17323 0.18795 0.22003 0.22043 Eigenvalues --- 0.22748 0.22963 0.23476 0.23507 0.23543 Eigenvalues --- 0.23762 0.24010 0.24414 0.24926 0.24952 Eigenvalues --- 0.24989 0.24996 0.25288 0.25693 0.25869 Eigenvalues --- 0.27873 0.28132 0.29011 0.31013 0.34529 Eigenvalues --- 0.34816 0.34915 0.35428 0.35584 0.35709 Eigenvalues --- 0.35815 0.35880 0.35927 0.35951 0.35989 Eigenvalues --- 0.36037 0.36302 0.36366 0.36389 0.37306 Eigenvalues --- 0.40136 0.41241 0.42147 0.42278 0.42932 Eigenvalues --- 0.43586 0.43731 0.44911 0.46096 0.46157 Eigenvalues --- 0.46859 0.47113 0.47294 0.47359 0.48692 Eigenvalues --- 0.48992 0.50176 0.51839 0.52309 0.52382 Eigenvalues --- 0.53696 0.54189 0.54645 0.56464 0.56995 Eigenvalues --- 0.60469 0.65476 1.28725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-6.43499661D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04080 0.11622 -0.07801 -0.13517 0.05616 Iteration 1 RMS(Cart)= 0.00585601 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33856 -0.00000 0.00032 0.00001 0.00033 3.33889 R2 3.16966 -0.00005 0.00030 -0.00017 0.00013 3.16978 R3 2.54915 0.00001 -0.00028 0.00007 -0.00021 2.54894 R4 2.60268 -0.00003 -0.00023 -0.00001 -0.00025 2.60244 R5 1.82381 -0.00009 -0.00000 -0.00018 -0.00018 1.82363 R6 2.65959 0.00015 0.00048 0.00031 0.00079 2.66038 R7 2.56464 0.00004 0.00004 0.00010 0.00014 2.56478 R8 2.49027 0.00000 -0.00003 -0.00021 -0.00025 2.49002 R9 2.55378 -0.00004 0.00017 -0.00032 -0.00015 2.55364 R10 2.48904 -0.00003 -0.00006 -0.00005 -0.00011 2.48893 R11 2.53973 0.00002 0.00007 0.00011 0.00018 2.53991 R12 2.71937 0.00005 -0.00006 0.00003 -0.00003 2.71935 R13 2.53295 0.00003 -0.00024 0.00014 -0.00010 2.53286 R14 2.51882 0.00013 0.00003 0.00026 0.00029 2.51911 R15 2.19008 0.00006 0.00001 0.00004 0.00005 2.19014 R16 2.03589 -0.00002 0.00000 -0.00011 -0.00011 2.03578 R17 2.03331 -0.00005 -0.00003 -0.00011 -0.00015 2.03317 R18 2.92120 -0.00002 -0.00008 0.00002 -0.00005 2.92115 R19 2.04693 0.00001 -0.00002 -0.00001 -0.00004 2.04690 R20 2.05598 -0.00002 -0.00004 -0.00006 -0.00011 2.05588 R21 2.94056 -0.00011 0.00019 -0.00060 -0.00042 2.94014 R22 2.78228 0.00002 -0.00008 0.00016 0.00008 2.78236 R23 2.63504 -0.00015 -0.00009 -0.00030 -0.00039 2.63465 R24 2.62794 -0.00003 0.00027 -0.00023 0.00004 2.62797 R25 2.61290 0.00001 0.00005 0.00001 0.00006 2.61296 R26 2.03952 -0.00001 0.00002 -0.00004 -0.00002 2.03950 R27 2.63035 0.00003 0.00033 0.00003 0.00036 2.63071 R28 2.61694 -0.00001 -0.00042 0.00009 -0.00033 2.61661 R29 2.05248 -0.00003 -0.00005 -0.00007 -0.00012 2.05236 R30 2.58178 -0.00013 -0.00035 -0.00022 -0.00057 2.58121 R31 2.60190 0.00003 -0.00017 0.00017 0.00000 2.60190 R32 2.04227 -0.00003 -0.00002 -0.00001 -0.00004 2.04224 R33 2.65236 -0.00004 -0.00020 -0.00007 -0.00026 2.65210 R34 2.03611 -0.00001 -0.00005 -0.00001 -0.00006 2.03606 R35 2.77321 0.00003 0.00006 0.00013 0.00018 2.77340 R36 2.64011 0.00003 0.00003 0.00007 0.00010 2.64021 R37 2.64205 -0.00002 0.00015 -0.00007 0.00008 2.64213 R38 2.61214 0.00006 -0.00014 0.00015 0.00001 2.61215 R39 2.04131 -0.00004 -0.00001 -0.00012 -0.00014 2.04117 R40 2.64065 -0.00001 0.00011 -0.00005 0.00006 2.64071 R41 2.04060 -0.00003 -0.00000 -0.00007 -0.00007 2.04053 R42 2.64221 0.00002 0.00003 0.00004 0.00007 2.64228 R43 2.69866 -0.00004 -0.00009 -0.00010 -0.00019 2.69847 R44 2.61009 0.00001 -0.00013 0.00004 -0.00010 2.60999 R45 2.04096 -0.00003 0.00002 -0.00008 -0.00006 2.04089 R46 2.04031 -0.00001 -0.00004 -0.00002 -0.00006 2.04025 A1 1.55267 0.00008 -0.00041 0.00047 0.00006 1.55273 A2 1.90750 -0.00002 0.00001 -0.00016 -0.00015 1.90735 A3 1.78908 -0.00008 0.00033 -0.00085 -0.00052 1.78855 A4 1.78511 -0.00002 0.00032 -0.00084 -0.00052 1.78459 A5 1.91591 0.00000 -0.00018 0.00038 0.00020 1.91611 A6 2.10742 -0.00009 -0.00010 -0.00045 -0.00055 2.10687 A7 2.25336 0.00008 0.00031 0.00002 0.00033 2.25369 A8 1.95684 0.00009 -0.00038 0.00068 0.00030 1.95714 A9 2.01021 0.00006 -0.00038 0.00105 0.00067 2.01088 A10 2.15107 -0.00004 0.00020 -0.00053 -0.00033 2.15073 A11 2.12189 -0.00002 0.00017 -0.00051 -0.00035 2.12154 A12 1.92435 0.00003 -0.00009 0.00026 0.00017 1.92452 A13 2.21962 -0.00001 0.00012 -0.00018 -0.00006 2.21956 A14 2.13922 -0.00003 -0.00003 -0.00009 -0.00012 2.13910 A15 1.93015 -0.00002 -0.00008 -0.00002 -0.00010 1.93005 A16 1.87916 -0.00003 0.00004 -0.00053 -0.00049 1.87867 A17 1.91686 0.00005 0.00021 0.00046 0.00067 1.91753 A18 1.92846 -0.00003 -0.00031 -0.00020 -0.00051 1.92794 A19 1.88754 0.00005 0.00020 0.00045 0.00065 1.88819 A20 1.92196 -0.00002 -0.00006 -0.00015 -0.00021 1.92175 A21 1.83155 0.00015 0.00007 0.00004 0.00012 1.83167 A22 1.95229 -0.00001 0.00013 0.00018 0.00031 1.95259 A23 1.95824 -0.00014 -0.00083 0.00018 -0.00065 1.95759 A24 1.92098 -0.00024 0.00010 -0.00098 -0.00088 1.92010 A25 1.95036 -0.00004 0.00021 -0.00038 -0.00017 1.95019 A26 1.85238 0.00025 0.00032 0.00090 0.00122 1.85359 A27 2.09230 -0.00002 -0.00003 0.00045 0.00042 2.09273 A28 2.12552 0.00000 -0.00011 -0.00056 -0.00067 2.12485 A29 2.06235 0.00002 0.00009 0.00003 0.00012 2.06248 A30 2.06481 0.00005 0.00016 0.00015 0.00031 2.06512 A31 2.14042 -0.00009 -0.00012 -0.00034 -0.00046 2.13996 A32 2.07635 0.00004 -0.00007 0.00023 0.00015 2.07650 A33 2.06190 -0.00003 0.00002 -0.00015 -0.00014 2.06177 A34 2.08834 0.00010 0.00007 0.00035 0.00042 2.08876 A35 2.13202 -0.00007 -0.00005 -0.00027 -0.00032 2.13171 A36 2.08710 -0.00002 -0.00059 0.00008 -0.00051 2.08660 A37 2.05499 -0.00000 0.00037 -0.00017 0.00021 2.05519 A38 2.14023 0.00003 0.00023 0.00006 0.00028 2.14051 A39 2.05357 0.00005 0.00106 -0.00007 0.00099 2.05455 A40 2.03433 -0.00000 0.00046 -0.00039 0.00006 2.03440 A41 2.08575 0.00003 0.00027 0.00031 0.00058 2.08633 A42 2.16219 -0.00003 -0.00070 0.00002 -0.00068 2.16151 A43 2.22632 0.00007 -0.00065 0.00102 0.00037 2.22669 A44 2.04239 -0.00002 0.00046 -0.00062 -0.00015 2.04223 A45 2.01443 -0.00005 0.00019 -0.00041 -0.00021 2.01422 A46 1.96859 -0.00012 0.00046 -0.00076 -0.00030 1.96829 A47 2.19276 0.00011 -0.00048 0.00085 0.00037 2.19314 A48 2.12042 0.00000 0.00000 -0.00004 -0.00004 2.12039 A49 1.95295 0.00002 0.00012 -0.00003 0.00009 1.95304 A50 2.10079 -0.00002 -0.00008 -0.00001 -0.00010 2.10069 A51 2.22943 0.00000 -0.00004 0.00003 -0.00000 2.22942 A52 1.99370 -0.00008 0.00022 -0.00038 -0.00016 1.99354 A53 2.10143 0.00002 -0.00016 0.00017 0.00001 2.10144 A54 2.18801 0.00005 -0.00006 0.00021 0.00016 2.18816 A55 2.12060 0.00003 -0.00009 0.00020 0.00011 2.12070 A56 2.07891 -0.00003 0.00009 -0.00015 -0.00006 2.07885 A57 2.08368 -0.00000 0.00000 -0.00005 -0.00004 2.08363 A58 2.10326 -0.00000 -0.00001 0.00003 0.00002 2.10328 A59 2.10791 0.00001 0.00003 0.00008 0.00010 2.10801 A60 2.07200 -0.00001 -0.00002 -0.00010 -0.00012 2.07187 A61 2.08856 -0.00002 -0.00001 -0.00007 -0.00007 2.08849 A62 2.09992 0.00000 -0.00005 0.00002 -0.00003 2.09989 A63 2.09470 0.00001 0.00006 0.00004 0.00010 2.09480 A64 2.09892 0.00002 0.00003 0.00006 0.00009 2.09901 A65 2.09154 -0.00001 -0.00002 -0.00005 -0.00007 2.09147 A66 2.09272 -0.00001 -0.00001 -0.00001 -0.00002 2.09270 A67 2.08774 -0.00001 -0.00003 -0.00005 -0.00008 2.08767 A68 2.09401 0.00001 0.00005 0.00006 0.00011 2.09412 A69 2.10143 -0.00000 -0.00001 -0.00002 -0.00003 2.10140 A70 2.10421 0.00002 0.00001 0.00007 0.00008 2.10429 A71 2.07943 0.00000 -0.00001 0.00002 0.00001 2.07944 A72 2.09954 -0.00002 0.00001 -0.00009 -0.00009 2.09945 A73 3.14221 -0.00002 -0.00094 0.00069 -0.00025 3.14196 A74 3.14168 -0.00003 -0.00013 -0.00102 -0.00115 3.14052 D1 -0.00421 -0.00006 0.00111 -0.00354 -0.00243 -0.00665 D2 3.08076 -0.00003 0.00066 -0.00230 -0.00164 3.07912 D3 0.00062 0.00005 -0.00115 0.00337 0.00223 0.00284 D4 3.13614 0.00001 -0.00048 0.00088 0.00040 3.13654 D5 -2.85150 0.00009 0.00010 0.00322 0.00332 -2.84817 D6 -0.76905 -0.00010 0.00033 0.00216 0.00249 -0.76656 D7 1.31046 0.00012 0.00026 0.00356 0.00382 1.31428 D8 0.00214 0.00007 0.00105 0.00063 0.00168 0.00382 D9 3.13657 0.00001 -0.00029 0.00064 0.00035 3.13692 D10 -0.01048 -0.00005 -0.00052 -0.00068 -0.00120 -0.01168 D11 3.13322 -0.00001 -0.00022 0.00013 -0.00009 3.13313 D12 -0.01302 0.00003 0.00071 -0.00015 0.00056 -0.01245 D13 -3.04309 0.00002 0.00037 0.00032 0.00068 -3.04240 D14 0.00674 -0.00006 -0.00111 -0.00030 -0.00141 0.00533 D15 -3.12782 0.00000 0.00021 -0.00032 -0.00011 -3.12793 D16 0.01555 0.00002 -0.00012 0.00057 0.00045 0.01599 D17 -3.12804 -0.00002 -0.00040 -0.00020 -0.00060 -3.12864 D18 3.03356 0.00001 0.00022 0.00002 0.00024 3.03380 D19 -0.11003 -0.00003 -0.00006 -0.00075 -0.00081 -0.11083 D20 1.76192 -0.00007 -0.00033 -0.00131 -0.00164 1.76028 D21 -0.34655 0.00000 0.00008 -0.00072 -0.00064 -0.34719 D22 -2.43936 0.00001 0.00001 -0.00048 -0.00047 -2.43983 D23 -1.24430 -0.00007 -0.00070 -0.00076 -0.00146 -1.24576 D24 2.93042 0.00000 -0.00030 -0.00017 -0.00046 2.92995 D25 0.83761 0.00002 -0.00037 0.00007 -0.00030 0.83731 D26 0.00677 0.00005 -0.00075 0.00269 0.00195 0.00872 D27 -3.08086 0.00002 -0.00030 0.00148 0.00118 -3.07968 D28 -0.00639 -0.00000 -0.00014 -0.00009 -0.00023 -0.00662 D29 -3.13762 -0.00002 0.00013 -0.00084 -0.00071 -3.13833 D30 1.20933 0.00009 0.00518 0.00072 0.00590 1.21523 D31 -0.89396 0.00013 0.00493 0.00100 0.00593 -0.88803 D32 -2.94747 -0.00001 0.00434 0.00075 0.00509 -2.94238 D33 -2.99497 0.00001 0.00498 -0.00009 0.00489 -2.99008 D34 1.18493 0.00006 0.00473 0.00019 0.00493 1.18985 D35 -0.86859 -0.00008 0.00414 -0.00006 0.00409 -0.86450 D36 -0.89020 0.00001 0.00485 -0.00011 0.00473 -0.88547 D37 -2.99349 0.00005 0.00460 0.00017 0.00476 -2.98873 D38 1.23618 -0.00009 0.00401 -0.00009 0.00392 1.24010 D39 -0.06591 0.00002 -0.00154 0.00084 -0.00070 -0.06660 D40 -3.12269 0.00006 -0.00086 0.00186 0.00100 -3.12170 D41 1.96298 0.00005 -0.00131 0.00039 -0.00092 1.96206 D42 -1.09381 0.00009 -0.00063 0.00140 0.00077 -1.09304 D43 -2.20691 0.00003 -0.00081 -0.00008 -0.00089 -2.20780 D44 1.01949 0.00006 -0.00013 0.00093 0.00081 1.02029 D45 0.09968 0.00003 0.00002 0.00235 0.00237 0.10205 D46 -3.03035 0.00002 -0.00020 0.00201 0.00182 -3.02853 D47 -1.95199 -0.00004 0.00033 0.00243 0.00276 -1.94923 D48 1.20116 -0.00005 0.00011 0.00210 0.00221 1.20337 D49 2.23692 0.00010 -0.00011 0.00328 0.00317 2.24009 D50 -0.89311 0.00010 -0.00032 0.00294 0.00262 -0.89049 D51 -3.08741 0.00001 0.00019 0.00058 0.00078 -3.08663 D52 -0.00733 0.00003 -0.00039 0.00126 0.00087 -0.00646 D53 -0.02758 -0.00003 -0.00047 -0.00042 -0.00090 -0.02848 D54 3.05250 -0.00000 -0.00106 0.00025 -0.00081 3.05169 D55 0.04014 0.00005 -0.00080 0.00127 0.00047 0.04061 D56 3.13557 0.00000 -0.00033 -0.00015 -0.00048 3.13510 D57 -3.01805 0.00009 -0.00012 0.00225 0.00212 -3.01593 D58 0.07738 0.00004 0.00034 0.00083 0.00117 0.07856 D59 3.13532 0.00003 -0.00073 0.00175 0.00102 3.13635 D60 -0.05242 0.00000 0.00022 -0.00015 0.00008 -0.05234 D61 0.05293 0.00001 -0.00016 0.00112 0.00096 0.05389 D62 -3.13481 -0.00001 0.00079 -0.00078 0.00001 -3.13480 D63 -3.10107 -0.00001 0.00107 -0.00155 -0.00047 -3.10155 D64 0.08417 -0.00001 0.00065 -0.00070 -0.00004 0.08413 D65 0.08735 0.00002 0.00011 0.00039 0.00050 0.08785 D66 -3.01059 0.00002 -0.00031 0.00124 0.00093 -3.00966 D67 -0.03854 -0.00001 -0.00023 -0.00004 -0.00027 -0.03880 D68 3.05718 -0.00001 0.00021 -0.00094 -0.00072 3.05646 D69 3.05072 -0.00007 0.00050 -0.00206 -0.00157 3.04916 D70 -0.04343 -0.00001 0.00001 -0.00059 -0.00058 -0.04401 D71 0.09146 -0.00005 -0.00039 -0.00166 -0.00205 0.08941 D72 -3.11135 -0.00002 -0.00086 -0.00034 -0.00120 -3.11256 D73 -3.06153 -0.00004 -0.00018 -0.00133 -0.00151 -3.06304 D74 0.01884 -0.00001 -0.00065 -0.00001 -0.00066 0.01818 D75 0.00313 -0.00004 0.00100 -0.00267 -0.00167 0.00146 D76 3.13376 -0.00003 0.00072 -0.00189 -0.00116 3.13260 D77 -3.13184 0.00000 0.00027 0.00005 0.00032 -3.13152 D78 -0.00121 0.00001 -0.00001 0.00083 0.00082 -0.00039 D79 -3.07031 -0.00001 -0.00041 -0.00089 -0.00130 -3.07161 D80 0.07197 -0.00001 -0.00038 -0.00092 -0.00131 0.07067 D81 0.08288 -0.00002 -0.00012 -0.00172 -0.00183 0.08104 D82 -3.05803 -0.00002 -0.00009 -0.00175 -0.00184 -3.05986 D83 -3.13852 0.00000 -0.00002 0.00006 0.00005 -3.13847 D84 0.00905 -0.00000 -0.00001 -0.00011 -0.00012 0.00892 D85 0.00239 0.00000 -0.00005 0.00009 0.00005 0.00244 D86 -3.13324 -0.00000 -0.00004 -0.00008 -0.00012 -3.13336 D87 3.13871 0.00000 0.00002 -0.00005 -0.00003 3.13867 D88 -0.00139 0.00000 -0.00004 0.00006 0.00003 -0.00136 D89 -0.00221 -0.00000 0.00005 -0.00008 -0.00004 -0.00225 D90 3.14087 0.00000 -0.00001 0.00004 0.00003 3.14090 D91 -0.00079 -0.00000 0.00001 -0.00004 -0.00003 -0.00082 D92 -3.14066 -0.00000 0.00001 -0.00008 -0.00007 -3.14073 D93 3.13495 0.00000 0.00001 0.00013 0.00014 3.13509 D94 -0.00492 0.00000 0.00001 0.00009 0.00010 -0.00482 D95 -0.00100 0.00000 0.00002 -0.00002 -0.00000 -0.00101 D96 3.14105 0.00000 -0.00001 0.00001 -0.00000 3.14105 D97 3.13887 0.00000 0.00002 0.00002 0.00003 3.13891 D98 -0.00226 0.00000 -0.00001 0.00004 0.00003 -0.00222 D99 0.00117 0.00000 -0.00002 0.00003 0.00002 0.00119 D100 -3.14134 0.00000 -0.00001 0.00002 0.00002 -3.14132 D101 -3.14088 -0.00000 0.00001 0.00001 0.00002 -3.14086 D102 -0.00021 -0.00000 0.00002 -0.00001 0.00002 -0.00019 D103 0.00045 0.00000 -0.00002 0.00002 0.00000 0.00045 D104 3.14053 -0.00000 0.00004 -0.00010 -0.00006 3.14047 D105 -3.14022 0.00000 -0.00003 0.00003 0.00000 -3.14022 D106 -0.00014 -0.00000 0.00003 -0.00009 -0.00006 -0.00020 Item Value Threshold Converged? Maximum Force 0.000252 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.031701 0.000006 NO RMS Displacement 0.005857 0.000004 NO Predicted change in Energy=-3.192175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230245 5.341135 7.762574 2 9 0 -0.204581 7.372847 1.424433 3 9 0 3.005873 10.094901 4.849753 4 8 0 2.756392 5.894546 5.088763 5 1 0 1.812791 5.705238 5.017676 6 7 0 4.875001 6.228606 1.525698 7 7 0 4.824842 8.232647 2.565471 8 7 0 4.703808 7.227351 3.460352 9 7 0 1.902637 7.715582 8.765796 10 7 0 -0.137410 9.173547 15.921883 11 6 0 4.927927 7.581091 1.425491 12 6 0 4.724095 6.044872 2.821731 13 6 0 4.441528 7.505815 4.847591 14 6 0 2.946189 7.286989 5.172543 15 6 0 2.060971 8.055298 4.149419 16 6 0 1.273766 7.347613 3.242077 17 6 0 0.550870 8.061690 2.304296 18 6 0 0.539408 9.453559 2.281070 19 6 0 1.351942 10.157876 3.153415 20 6 0 2.103777 9.441013 4.040311 21 6 0 2.593495 7.816709 6.500265 22 6 0 2.232915 7.102290 7.620688 23 6 0 1.791766 5.501989 9.373617 24 6 0 1.659470 6.848005 9.748253 25 6 0 1.277195 7.324887 11.082551 26 6 0 1.097577 6.441473 12.149936 27 6 0 0.733778 6.912853 13.397408 28 6 0 0.545616 8.283972 13.590708 29 6 0 0.725060 9.176434 12.529400 30 6 0 1.088382 8.695082 11.286876 31 6 0 0.169124 8.774844 14.877716 32 1 0 5.053051 8.099223 0.489311 33 1 0 4.629923 5.105945 3.338570 34 1 0 1.251259 6.269094 3.209064 35 1 0 -0.148038 9.942323 1.596922 36 1 0 2.606423 8.890740 6.619483 37 1 0 1.639083 4.628922 9.986239 38 1 0 1.244881 5.379431 12.019261 39 1 0 0.596575 6.227363 14.220360 40 1 0 0.578681 10.235245 12.683930 41 1 0 1.228841 9.374331 10.459507 42 1 0 4.723065 8.534880 5.034737 43 1 0 5.026806 6.837752 5.475856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087190 0.000000 3 F 5.628891 5.426732 0.000000 4 O 2.780712 4.937616 4.214541 0.000000 5 H 2.800233 4.445459 4.552009 0.965026 0.000000 6 N 6.832347 5.207849 5.430582 4.158790 4.673859 7 N 6.488656 5.228414 3.463319 4.014001 4.633957 8 N 5.308997 5.315865 3.610577 2.867145 3.619402 9 N 2.598418 7.645486 4.713139 4.191139 4.254170 10 N 9.320273 14.609007 11.546479 11.682569 11.607506 11 C 7.242480 5.136731 4.662521 4.580345 5.111428 12 C 5.579110 5.292240 4.844367 3.005642 3.662406 13 C 4.251205 5.772523 2.960485 2.343936 3.190810 14 C 3.317708 4.897249 2.827035 1.407814 1.952053 15 C 4.522192 3.608880 2.354419 2.456589 2.517587 16 C 5.037430 2.343070 3.623867 2.778459 2.478043 17 C 6.325703 1.348840 4.079258 4.161022 3.808903 18 C 7.058176 2.369961 3.618411 5.046260 4.812528 19 C 6.724341 3.628847 2.370025 4.888153 4.849107 20 C 5.538974 4.055693 1.377151 3.755341 3.872458 21 C 2.802471 5.812944 2.843308 2.390311 2.695530 22 C 1.766863 6.663945 4.151056 2.853650 2.983946 23 C 1.677377 8.406845 6.560049 4.409600 4.360731 24 C 2.557217 8.546117 6.029132 4.880898 4.869063 25 C 3.983192 9.771244 7.036269 6.337144 6.300225 26 C 4.662898 10.844330 8.383424 7.273992 7.205741 27 C 6.038299 12.018496 9.399481 8.611706 8.534782 28 C 6.742804 12.223388 9.259407 9.103843 9.041708 29 C 6.300613 11.288820 8.063663 8.382135 8.346159 30 C 4.997351 10.034334 6.860963 7.002990 6.983324 31 C 8.164791 13.531300 10.504748 10.526807 10.456793 32 H 8.275001 5.389320 5.214127 5.593765 6.061068 33 H 5.038412 5.672318 5.459936 2.682385 3.333884 34 H 4.749103 2.553947 4.517448 2.437003 1.975938 35 H 8.052479 2.575880 4.533360 6.083845 5.787858 36 H 3.748048 6.098712 2.177500 3.367903 3.652815 37 H 2.408611 9.177840 7.624207 5.180295 5.086772 38 H 4.369415 10.877731 8.760056 7.112088 7.032130 39 H 6.719916 12.872053 10.419733 9.389443 9.297375 40 H 7.134403 11.644016 8.202761 9.015024 8.989741 41 H 4.954082 9.364465 5.928440 6.579302 6.589140 42 H 4.884184 6.218224 2.327366 3.292732 4.059170 43 H 3.910204 6.638355 3.883966 2.488826 3.438373 6 7 8 9 10 6 N 0.000000 7 N 2.258279 0.000000 8 N 2.183960 1.351326 0.000000 9 N 7.966497 6.873912 6.019358 0.000000 10 N 15.525691 14.279460 13.509806 7.582680 0.000000 11 C 1.357225 1.317083 2.077503 7.940438 15.438230 12 C 1.317662 2.205035 1.344062 6.788505 14.319107 13 C 3.585266 2.425548 1.439016 4.673575 12.099089 14 C 4.259104 3.349691 2.454462 3.766187 11.340900 15 C 4.259047 3.190506 2.853927 4.631567 12.028061 16 C 4.143311 3.721722 3.439084 5.571567 12.888093 17 C 4.760727 4.285355 4.390841 6.610451 13.680228 18 C 5.456031 4.465025 4.867128 6.850593 13.660463 19 C 5.522732 4.014127 4.462869 6.145478 12.892667 20 C 4.931787 3.322574 3.463642 5.034658 12.094057 21 C 5.698566 4.542523 3.747244 2.370684 9.902815 22 C 6.700213 5.792323 4.840388 1.340329 8.877972 23 C 8.463105 7.937688 6.813484 2.298202 7.751248 24 C 8.850633 7.970518 6.996399 1.333057 6.837444 25 C 10.270320 9.270948 8.357578 2.431290 5.370083 26 C 11.277796 10.438523 9.440942 3.704575 4.818403 27 C 12.591879 11.653733 10.705379 4.843803 3.498955 28 C 12.982010 11.826676 11.001416 5.044239 2.586937 29 C 12.124074 10.815675 10.093414 4.205412 3.500400 30 C 10.756514 9.499362 8.745286 2.824584 4.818172 31 C 14.384193 13.174257 12.382016 6.440704 1.158970 32 H 2.145928 2.092922 3.115961 8.864113 16.317455 33 H 2.146377 3.226754 2.126183 6.610831 14.057476 34 H 3.995857 4.127984 3.591866 5.778746 13.114116 35 H 6.247215 5.347019 5.863775 7.781800 14.345579 36 H 6.179000 4.667920 4.140773 2.546168 9.702745 37 H 9.198419 8.843285 7.663654 3.329626 7.683841 38 H 11.136145 10.503861 9.414558 4.058975 5.615738 39 H 13.396245 12.559293 11.560585 5.802832 3.480506 40 H 12.610221 11.154528 10.542225 4.842864 3.482000 41 H 10.149040 8.749312 8.103894 2.464570 5.634226 42 H 4.201826 2.489774 2.046630 4.748354 11.939936 43 H 3.999731 3.233707 2.078069 4.621117 11.884635 11 12 13 14 15 11 C 0.000000 12 C 2.085906 0.000000 13 C 3.457314 2.513624 0.000000 14 C 4.249021 3.198456 1.545807 0.000000 15 C 3.982976 3.591211 2.540950 1.555857 0.000000 16 C 4.087467 3.711953 3.554915 2.554872 1.394195 17 C 4.490200 4.663807 4.681299 3.816353 2.384308 18 C 4.847396 5.424303 5.060363 4.341340 2.785860 19 C 4.734259 5.328999 4.410125 3.854931 2.432197 20 C 4.274625 4.459235 3.140346 2.575156 1.390663 21 C 5.590923 4.605483 2.498642 1.472360 2.422185 22 C 6.772947 5.509455 3.568035 2.556617 3.603817 23 C 8.793798 7.198644 5.614398 4.708284 5.821005 24 C 8.971544 7.616669 5.673539 4.773413 5.741576 25 C 10.327260 9.042162 6.994317 6.141268 7.015420 26 C 11.444826 10.016203 8.101795 7.267481 8.218322 27 C 12.702922 11.336708 9.338007 8.525441 9.412327 28 C 12.949564 11.766228 9.603425 8.810349 9.564859 29 C 11.979400 10.956176 8.695591 7.913708 8.559537 30 C 10.640959 9.586485 7.356789 6.543642 7.231773 31 C 14.318995 13.173735 10.975759 10.203734 10.917563 32 H 1.077288 3.125501 4.440799 5.199159 4.727670 33 H 3.142456 1.075906 2.841130 3.309890 3.994456 34 H 4.291895 3.501556 3.793688 2.786422 2.174955 35 H 5.600913 6.358299 6.129236 5.423108 3.867276 36 H 5.837989 5.196770 2.902624 2.186571 2.663962 37 H 9.634221 7.927950 6.521957 5.652037 6.781335 38 H 11.429790 9.856079 8.134673 7.308267 8.352285 39 H 13.575782 12.124292 10.211117 9.407789 10.339712 40 H 12.357707 11.489415 9.153119 8.409414 8.932370 41 H 9.925341 9.035359 6.730996 5.937868 6.499961 42 H 3.738762 3.331296 1.083172 2.175664 2.846143 43 H 4.119197 2.786516 1.087922 2.150065 3.469586 16 17 18 19 20 16 C 0.000000 17 C 1.382721 0.000000 18 C 2.428544 1.392111 0.000000 19 C 2.812748 2.399316 1.384651 0.000000 20 C 2.389229 2.706991 2.354216 1.365918 0.000000 21 C 3.546481 4.673167 4.969925 4.268949 2.988237 22 C 4.489141 5.658070 6.075192 5.483544 4.278482 23 C 6.424207 7.620183 8.215079 7.782136 6.637576 24 C 6.536719 7.623288 7.987632 7.385236 6.285038 25 C 7.840508 8.839015 9.085243 8.420369 7.399620 26 C 8.955562 9.993029 10.333379 9.737235 8.704924 27 C 10.178966 11.153942 11.404645 10.763443 9.788961 28 C 10.416388 11.288603 11.369955 10.634791 9.745599 29 C 9.481563 10.287165 10.253757 9.448032 8.604388 30 C 8.158973 9.020912 9.054347 8.268158 7.355280 31 C 11.774775 12.599414 12.620351 11.864699 11.028872 32 H 4.735571 4.854401 5.041587 5.003370 4.807101 33 H 4.037100 5.142453 6.062373 6.025069 5.066229 34 H 1.079259 2.126628 3.392451 3.890483 3.388042 35 H 3.385348 2.127353 1.086062 2.172343 3.360376 36 H 3.945134 4.851130 4.838505 3.897818 2.684694 37 H 7.280691 8.484124 9.157294 8.794276 7.663304 38 H 8.995195 10.102312 10.579630 10.072151 8.994320 39 H 11.056050 12.056510 12.367629 11.768466 10.781123 40 H 9.897987 10.604807 10.432261 9.562147 8.812995 41 H 7.496726 8.287952 8.207827 7.349019 6.478892 42 H 4.064590 5.008635 5.092115 4.187835 2.944594 43 H 4.397162 5.620571 6.098019 5.470062 4.169155 21 22 23 24 25 21 C 0.000000 22 C 1.376866 0.000000 23 C 3.775824 2.414194 0.000000 24 C 3.515710 2.218114 1.403429 0.000000 25 C 4.792899 3.598256 2.551116 1.467618 0.000000 26 C 6.003984 4.715905 3.012055 2.499815 1.397137 27 C 7.200422 5.971079 4.393264 3.765294 2.413221 28 C 7.395034 6.315417 5.203478 4.250546 2.783147 29 C 6.456808 5.538154 4.959675 3.745596 2.413805 30 C 5.093972 4.157869 3.788292 2.470870 1.398154 31 C 8.773670 7.727944 6.606032 5.678489 4.211114 32 H 6.500830 7.733278 9.813893 9.940319 11.272684 33 H 4.635903 5.297885 6.680852 7.276153 8.725465 34 H 3.876689 4.595683 6.235569 6.577444 7.944002 35 H 6.006414 7.072516 9.162772 8.904273 9.942807 36 H 1.080705 2.083381 4.442134 3.854697 4.913016 37 H 4.819223 3.473618 1.077434 2.231901 2.932761 38 H 6.182103 4.826168 2.704355 2.736068 2.159460 39 H 8.131026 6.855565 5.044360 4.638393 3.393177 40 H 6.938768 6.179669 5.901988 4.610824 3.394484 41 H 4.468117 3.772165 4.060921 2.659633 2.142602 42 H 2.683022 3.865269 6.051183 5.869275 7.064995 43 H 2.815807 3.532154 5.238538 5.439893 6.762537 26 27 28 29 30 26 C 0.000000 27 C 1.382293 0.000000 28 C 2.403183 1.397405 0.000000 29 C 2.786176 2.424318 1.398236 0.000000 30 C 2.413237 2.785037 2.402342 1.381148 0.000000 31 C 3.707753 2.444823 1.427967 2.446411 3.707496 32 H 12.424334 13.663182 13.856324 12.839612 11.517858 33 H 9.586516 10.937325 11.484240 10.783701 9.412757 34 H 8.943854 10.221769 10.598878 9.777432 8.435817 35 H 11.188101 12.215022 12.127745 10.993997 9.847820 36 H 6.233894 7.304732 7.294730 6.208726 4.911954 37 H 2.874048 4.203806 5.248548 5.289894 4.304485 38 H 1.080143 2.124123 3.375616 3.866225 3.399180 39 H 2.140911 1.079802 2.151442 3.401893 3.864821 40 H 3.866149 3.401675 2.151930 1.079993 2.140947 41 H 3.387689 3.864612 3.385277 2.139490 1.079652 42 H 8.255457 9.406362 9.524635 8.518545 7.233659 43 H 7.754948 9.010367 9.382081 8.586439 7.261461 31 32 33 34 35 31 C 0.000000 32 H 15.209714 0.000000 33 H 12.903932 4.154158 0.000000 34 H 11.983624 5.019965 3.575621 0.000000 35 H 13.335782 5.628068 7.018034 4.248487 0.000000 36 H 8.611172 6.647668 5.402187 4.510039 5.824002 37 H 6.578449 10.671917 7.305080 6.983601 10.089929 38 H 4.566931 12.443438 9.321357 8.855005 11.462345 39 H 2.665426 14.556983 11.659281 11.030821 13.179779 40 H 2.667059 13.164016 11.404300 10.293484 11.114661 41 H 4.582898 10.754315 8.971858 7.887454 8.986870 42 H 10.848050 4.578164 3.826651 4.529935 6.125938 43 H 10.758456 5.143698 2.779328 4.440324 7.173806 36 37 38 39 40 36 H 0.000000 37 H 5.516692 0.000000 38 H 6.583365 2.202688 0.000000 39 H 8.300988 4.644310 2.446248 0.000000 40 H 6.534291 6.311327 4.946164 4.292325 0.000000 41 H 4.108209 4.786564 4.288627 4.944410 2.472233 42 H 2.668001 7.020315 8.416543 10.330935 8.864384 43 H 3.373558 6.057983 7.697129 9.821704 9.126067 41 42 43 41 H 0.000000 42 H 6.507104 0.000000 43 H 6.759848 1.779631 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3352926 0.0584612 0.0556503 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1931744117 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1579847925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000260 -0.000692 0.000478 Rot= 1.000000 0.000024 0.000018 0.000025 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3150 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2900 1244. Error on total polarization charges = 0.01008 SCF Done: E(RPW6B95D3) = -1756.80634735 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000044280 0.000075183 0.000058850 2 9 -0.000021543 -0.000032108 -0.000057863 3 9 -0.000028411 0.000018716 -0.000023619 4 8 -0.000001656 0.000014983 0.000002492 5 1 0.000007324 0.000019291 0.000008884 6 7 -0.000093439 0.000123268 -0.000055297 7 7 -0.000044247 -0.000207248 -0.000092644 8 7 0.000083848 -0.000092890 0.000118076 9 7 0.000035261 0.000010195 0.000052798 10 7 0.000028804 0.000001999 0.000012267 11 6 0.000113004 0.000144034 -0.000241057 12 6 0.000002087 0.000043837 0.000222052 13 6 -0.000015517 0.000008847 0.000009284 14 6 -0.000190218 0.000052393 0.000056681 15 6 0.000108746 -0.000036719 0.000008029 16 6 0.000034792 0.000031194 -0.000001846 17 6 -0.000024963 0.000144583 0.000020531 18 6 -0.000008093 -0.000141040 0.000019899 19 6 -0.000000906 0.000080184 0.000031350 20 6 0.000007638 -0.000050313 -0.000017096 21 6 0.000011723 -0.000084901 -0.000012813 22 6 -0.000016100 -0.000082295 -0.000058850 23 6 -0.000044472 -0.000011269 -0.000120072 24 6 0.000003169 0.000038534 0.000077464 25 6 0.000007753 0.000029124 -0.000009490 26 6 0.000010206 0.000004760 -0.000073841 27 6 -0.000011641 0.000061026 0.000042974 28 6 0.000034169 -0.000038266 -0.000015440 29 6 -0.000013523 0.000011357 0.000052482 30 6 0.000033325 -0.000088710 -0.000049600 31 6 -0.000052426 0.000008104 0.000011856 32 1 0.000004406 0.000004948 -0.000041314 33 1 -0.000002888 -0.000016790 0.000034914 34 1 -0.000014395 -0.000005743 0.000034831 35 1 -0.000001075 -0.000002067 -0.000016720 36 1 -0.000023907 -0.000007020 0.000017153 37 1 0.000001604 -0.000020508 0.000003634 38 1 -0.000002342 -0.000013120 -0.000008816 39 1 0.000001462 0.000002408 0.000003334 40 1 0.000005760 -0.000005732 0.000004708 41 1 0.000004306 0.000008667 -0.000010089 42 1 0.000036104 0.000007872 -0.000012615 43 1 -0.000008009 -0.000008768 0.000014538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241057 RMS 0.000060388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218858 RMS 0.000045534 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 DE= -1.64D-06 DEPred=-3.19D-06 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 2.6081D-01 5.8683D-02 Trust test= 5.14D-01 RLast= 1.96D-02 DXMaxT set to 1.55D-01 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00411 0.00644 0.01066 0.01204 0.01233 Eigenvalues --- 0.01344 0.01476 0.01628 0.01704 0.01741 Eigenvalues --- 0.01835 0.01845 0.01891 0.02056 0.02104 Eigenvalues --- 0.02122 0.02125 0.02139 0.02184 0.02190 Eigenvalues --- 0.02194 0.02222 0.02225 0.02230 0.02255 Eigenvalues --- 0.02257 0.02259 0.02278 0.02293 0.02357 Eigenvalues --- 0.02390 0.02502 0.02531 0.02552 0.03004 Eigenvalues --- 0.03444 0.05440 0.05519 0.06308 0.06907 Eigenvalues --- 0.08070 0.08326 0.09192 0.11383 0.12693 Eigenvalues --- 0.15822 0.15946 0.15992 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16027 0.16065 Eigenvalues --- 0.16220 0.17328 0.18804 0.22015 0.22039 Eigenvalues --- 0.22743 0.22962 0.23394 0.23521 0.23592 Eigenvalues --- 0.23758 0.24008 0.24874 0.24944 0.24951 Eigenvalues --- 0.24996 0.25118 0.25477 0.25730 0.25861 Eigenvalues --- 0.27809 0.28202 0.28914 0.33278 0.34213 Eigenvalues --- 0.34876 0.34960 0.35437 0.35616 0.35726 Eigenvalues --- 0.35833 0.35880 0.35936 0.35957 0.36016 Eigenvalues --- 0.36157 0.36304 0.36372 0.36880 0.37383 Eigenvalues --- 0.40385 0.41312 0.42144 0.42319 0.42935 Eigenvalues --- 0.43533 0.44347 0.44858 0.46093 0.46271 Eigenvalues --- 0.46871 0.47063 0.47263 0.47442 0.48948 Eigenvalues --- 0.48972 0.49997 0.52006 0.52231 0.52581 Eigenvalues --- 0.53678 0.54202 0.54643 0.56501 0.57065 Eigenvalues --- 0.60750 0.68715 1.28712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.46664930D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86455 0.38803 -0.24481 0.00199 0.01521 RFO-DIIS coefs: -0.02497 Iteration 1 RMS(Cart)= 0.00391122 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000715 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 3.33889 -0.00007 0.00010 -0.00020 -0.00010 3.33879 R2 3.16978 -0.00007 0.00006 -0.00027 -0.00021 3.16957 R3 2.54894 0.00007 -0.00006 0.00013 0.00007 2.54901 R4 2.60244 -0.00002 -0.00003 0.00015 0.00012 2.60256 R5 1.82363 -0.00001 -0.00002 -0.00003 -0.00004 1.82359 R6 2.66038 -0.00004 0.00014 -0.00005 0.00009 2.66047 R7 2.56478 -0.00001 0.00004 -0.00003 0.00001 2.56479 R8 2.49002 0.00022 -0.00017 0.00033 0.00016 2.49018 R9 2.55364 0.00012 -0.00011 0.00020 0.00009 2.55373 R10 2.48893 0.00002 -0.00003 0.00003 0.00001 2.48893 R11 2.53991 -0.00013 0.00008 -0.00019 -0.00011 2.53980 R12 2.71935 0.00006 -0.00007 0.00015 0.00009 2.71943 R13 2.53286 0.00004 -0.00004 0.00013 0.00009 2.53295 R14 2.51911 -0.00000 0.00002 -0.00007 -0.00005 2.51907 R15 2.19014 0.00000 0.00000 0.00000 0.00001 2.19015 R16 2.03578 0.00004 -0.00005 0.00010 0.00004 2.03582 R17 2.03317 0.00003 -0.00002 0.00003 0.00002 2.03319 R18 2.92115 0.00010 0.00004 0.00017 0.00022 2.92137 R19 2.04690 0.00002 -0.00004 0.00006 0.00002 2.04692 R20 2.05588 0.00001 -0.00004 0.00004 0.00001 2.05588 R21 2.94014 -0.00003 0.00014 -0.00050 -0.00037 2.93978 R22 2.78236 -0.00006 0.00004 -0.00005 -0.00001 2.78234 R23 2.63465 -0.00002 -0.00003 -0.00005 -0.00009 2.63456 R24 2.62797 0.00001 0.00012 -0.00012 0.00000 2.62797 R25 2.61296 0.00003 -0.00000 0.00005 0.00004 2.61301 R26 2.03950 0.00001 -0.00000 0.00001 0.00001 2.03952 R27 2.63071 -0.00011 0.00009 -0.00024 -0.00015 2.63056 R28 2.61661 0.00004 -0.00008 0.00019 0.00012 2.61673 R29 2.05236 0.00001 -0.00002 0.00002 0.00001 2.05237 R30 2.58121 0.00003 -0.00009 0.00007 -0.00002 2.58119 R31 2.60190 -0.00004 -0.00002 -0.00011 -0.00014 2.60176 R32 2.04224 -0.00001 -0.00003 0.00001 -0.00002 2.04222 R33 2.65210 0.00003 -0.00004 0.00015 0.00011 2.65220 R34 2.03606 0.00002 -0.00002 0.00005 0.00003 2.03608 R35 2.77340 -0.00005 0.00005 -0.00010 -0.00005 2.77334 R36 2.64021 -0.00003 0.00002 -0.00006 -0.00003 2.64017 R37 2.64213 -0.00006 0.00005 -0.00012 -0.00007 2.64206 R38 2.61215 0.00006 -0.00004 0.00012 0.00009 2.61224 R39 2.04117 0.00001 -0.00002 0.00002 -0.00000 2.04117 R40 2.64071 -0.00004 0.00003 -0.00008 -0.00005 2.64066 R41 2.04053 0.00000 -0.00001 -0.00000 -0.00001 2.04052 R42 2.64228 -0.00001 0.00001 -0.00001 -0.00000 2.64228 R43 2.69847 0.00003 -0.00004 0.00006 0.00002 2.69849 R44 2.60999 0.00006 -0.00004 0.00010 0.00006 2.61005 R45 2.04089 -0.00000 -0.00000 -0.00002 -0.00002 2.04087 R46 2.04025 0.00001 -0.00002 0.00003 0.00002 2.04026 A1 1.55273 0.00001 -0.00004 0.00009 0.00005 1.55278 A2 1.90735 -0.00003 0.00001 -0.00019 -0.00018 1.90717 A3 1.78855 0.00012 -0.00030 0.00053 0.00024 1.78879 A4 1.78459 0.00020 -0.00043 0.00084 0.00041 1.78500 A5 1.91611 -0.00009 0.00023 -0.00046 -0.00023 1.91589 A6 2.10687 0.00016 -0.00014 0.00038 0.00024 2.10711 A7 2.25369 -0.00007 -0.00009 0.00005 -0.00004 2.25365 A8 1.95714 -0.00002 -0.00001 0.00005 0.00005 1.95719 A9 2.01088 -0.00021 0.00045 -0.00088 -0.00042 2.01045 A10 2.15073 0.00009 -0.00019 0.00035 0.00016 2.15089 A11 2.12154 0.00012 -0.00026 0.00052 0.00027 2.12181 A12 1.92452 -0.00001 0.00004 -0.00004 0.00000 1.92453 A13 2.21956 0.00003 -0.00007 0.00015 0.00008 2.21964 A14 2.13910 -0.00002 0.00003 -0.00011 -0.00009 2.13901 A15 1.93005 0.00002 -0.00002 0.00005 0.00004 1.93008 A16 1.87867 -0.00000 0.00022 -0.00022 0.00001 1.87867 A17 1.91753 -0.00002 -0.00026 0.00020 -0.00006 1.91747 A18 1.92794 0.00004 0.00020 -0.00004 0.00015 1.92810 A19 1.88819 -0.00004 -0.00014 0.00006 -0.00008 1.88811 A20 1.92175 -0.00000 -0.00001 -0.00004 -0.00006 1.92169 A21 1.83167 0.00000 -0.00022 0.00009 -0.00013 1.83153 A22 1.95259 -0.00002 -0.00006 0.00003 -0.00004 1.95256 A23 1.95759 -0.00006 -0.00016 -0.00057 -0.00073 1.95686 A24 1.92010 -0.00000 0.00029 -0.00029 0.00000 1.92010 A25 1.95019 -0.00000 0.00010 -0.00014 -0.00004 1.95015 A26 1.85359 0.00008 0.00006 0.00085 0.00091 1.85450 A27 2.09273 -0.00009 -0.00007 0.00002 -0.00004 2.09268 A28 2.12485 0.00013 0.00008 0.00012 0.00020 2.12506 A29 2.06248 -0.00004 -0.00001 -0.00013 -0.00015 2.06233 A30 2.06512 0.00004 0.00007 0.00002 0.00008 2.06521 A31 2.13996 -0.00004 -0.00004 -0.00010 -0.00014 2.13982 A32 2.07650 0.00000 -0.00004 0.00011 0.00007 2.07657 A33 2.06177 0.00001 -0.00002 0.00001 -0.00002 2.06175 A34 2.08876 0.00001 0.00004 0.00003 0.00007 2.08883 A35 2.13171 -0.00001 -0.00002 -0.00003 -0.00005 2.13166 A36 2.08660 0.00002 -0.00011 0.00023 0.00012 2.08672 A37 2.05519 -0.00002 0.00007 -0.00019 -0.00012 2.05507 A38 2.14051 0.00000 0.00004 -0.00003 0.00001 2.14051 A39 2.05455 -0.00002 0.00021 -0.00044 -0.00023 2.05433 A40 2.03440 0.00004 0.00014 -0.00021 -0.00007 2.03433 A41 2.08633 -0.00005 -0.00004 -0.00009 -0.00013 2.08620 A42 2.16151 0.00001 -0.00012 0.00033 0.00021 2.16172 A43 2.22669 -0.00013 -0.00002 -0.00037 -0.00039 2.22630 A44 2.04223 0.00009 0.00002 0.00024 0.00026 2.04249 A45 2.01422 0.00004 -0.00000 0.00014 0.00013 2.01435 A46 1.96829 0.00001 0.00002 -0.00006 -0.00004 1.96825 A47 2.19314 -0.00007 -0.00001 -0.00009 -0.00011 2.19303 A48 2.12039 0.00005 -0.00001 0.00016 0.00015 2.12054 A49 1.95304 0.00001 0.00002 0.00005 0.00006 1.95310 A50 2.10069 -0.00002 -0.00000 -0.00004 -0.00004 2.10065 A51 2.22942 0.00000 -0.00001 -0.00000 -0.00002 2.22940 A52 1.99354 -0.00002 0.00002 -0.00012 -0.00011 1.99343 A53 2.10144 -0.00000 -0.00000 0.00004 0.00004 2.10147 A54 2.18816 0.00002 -0.00002 0.00008 0.00007 2.18823 A55 2.12070 -0.00000 -0.00001 0.00006 0.00005 2.12075 A56 2.07885 -0.00000 0.00001 -0.00006 -0.00005 2.07880 A57 2.08363 0.00000 -0.00000 0.00001 0.00000 2.08363 A58 2.10328 -0.00000 0.00000 -0.00001 -0.00001 2.10328 A59 2.10801 -0.00000 0.00002 -0.00001 0.00001 2.10803 A60 2.07187 0.00001 -0.00002 0.00002 -0.00001 2.07187 A61 2.08849 0.00001 -0.00001 0.00002 0.00001 2.08849 A62 2.09989 0.00000 -0.00001 0.00002 0.00001 2.09990 A63 2.09480 -0.00001 0.00003 -0.00004 -0.00002 2.09479 A64 2.09901 -0.00001 0.00002 -0.00004 -0.00002 2.09900 A65 2.09147 0.00001 -0.00001 0.00002 0.00001 2.09148 A66 2.09270 0.00000 -0.00002 0.00002 0.00000 2.09271 A67 2.08767 0.00000 -0.00002 0.00002 -0.00000 2.08767 A68 2.09412 -0.00001 0.00002 -0.00003 -0.00001 2.09411 A69 2.10140 0.00000 -0.00001 0.00002 0.00001 2.10141 A70 2.10429 0.00000 0.00001 0.00001 0.00001 2.10430 A71 2.07944 -0.00000 0.00000 -0.00000 -0.00000 2.07944 A72 2.09945 -0.00000 -0.00001 -0.00000 -0.00001 2.09944 A73 3.14196 -0.00000 -0.00077 0.00062 -0.00016 3.14180 A74 3.14052 0.00005 0.00034 0.00093 0.00127 3.14180 D1 -0.00665 0.00004 0.00059 0.00049 0.00108 -0.00557 D2 3.07912 0.00004 0.00040 0.00069 0.00110 3.08022 D3 0.00284 -0.00004 -0.00065 -0.00046 -0.00111 0.00173 D4 3.13654 -0.00001 -0.00028 0.00007 -0.00021 3.13633 D5 -2.84817 -0.00001 0.00039 0.00025 0.00064 -2.84753 D6 -0.76656 -0.00002 0.00058 -0.00003 0.00055 -0.76601 D7 1.31428 0.00002 0.00050 0.00069 0.00119 1.31546 D8 0.00382 -0.00005 -0.00093 0.00048 -0.00045 0.00337 D9 3.13692 -0.00001 0.00010 -0.00018 -0.00008 3.13684 D10 -0.01168 0.00004 0.00059 -0.00018 0.00041 -0.01127 D11 3.13313 0.00001 0.00026 -0.00019 0.00007 3.13320 D12 -0.01245 -0.00001 -0.00043 0.00042 -0.00001 -0.01247 D13 -3.04240 0.00001 -0.00035 0.00062 0.00026 -3.04214 D14 0.00533 0.00004 0.00086 -0.00056 0.00029 0.00562 D15 -3.12793 -0.00000 -0.00015 0.00009 -0.00007 -3.12800 D16 0.01599 -0.00002 -0.00011 -0.00016 -0.00027 0.01572 D17 -3.12864 0.00000 0.00020 -0.00015 0.00005 -3.12859 D18 3.03380 -0.00003 -0.00020 -0.00036 -0.00055 3.03324 D19 -0.11083 0.00000 0.00012 -0.00035 -0.00023 -0.11106 D20 1.76028 0.00003 0.00051 -0.00045 0.00006 1.76035 D21 -0.34719 -0.00003 0.00014 -0.00029 -0.00015 -0.34735 D22 -2.43983 -0.00001 0.00017 -0.00022 -0.00005 -2.43988 D23 -1.24576 0.00005 0.00058 -0.00018 0.00041 -1.24535 D24 2.92995 -0.00001 0.00021 -0.00002 0.00019 2.93014 D25 0.83731 0.00001 0.00024 0.00005 0.00029 0.83760 D26 0.00872 -0.00003 -0.00035 -0.00037 -0.00072 0.00800 D27 -3.07968 -0.00002 -0.00018 -0.00056 -0.00074 -3.08042 D28 -0.00662 -0.00000 -0.00015 0.00001 -0.00014 -0.00676 D29 -3.13833 0.00000 0.00014 -0.00009 0.00005 -3.13827 D30 1.21523 -0.00003 -0.00294 0.00007 -0.00287 1.21235 D31 -0.88803 -0.00000 -0.00289 0.00014 -0.00276 -0.89078 D32 -2.94238 -0.00010 -0.00322 -0.00065 -0.00387 -2.94625 D33 -2.99008 0.00001 -0.00255 -0.00019 -0.00274 -2.99282 D34 1.18985 0.00003 -0.00250 -0.00012 -0.00262 1.18723 D35 -0.86450 -0.00006 -0.00282 -0.00091 -0.00373 -0.86824 D36 -0.88547 0.00000 -0.00253 -0.00024 -0.00277 -0.88824 D37 -2.98873 0.00003 -0.00248 -0.00017 -0.00265 -2.99138 D38 1.24010 -0.00007 -0.00281 -0.00095 -0.00376 1.23634 D39 -0.06660 -0.00000 -0.00183 0.00084 -0.00099 -0.06760 D40 -3.12170 -0.00001 -0.00187 0.00068 -0.00119 -3.12289 D41 1.96206 -0.00002 -0.00196 0.00078 -0.00118 1.96088 D42 -1.09304 -0.00003 -0.00200 0.00062 -0.00137 -1.09441 D43 -2.20780 0.00003 -0.00164 0.00097 -0.00068 -2.20848 D44 1.02029 0.00002 -0.00168 0.00081 -0.00087 1.01942 D45 0.10205 -0.00001 0.00022 0.00017 0.00039 0.10244 D46 -3.02853 -0.00001 0.00016 -0.00007 0.00008 -3.02845 D47 -1.94923 0.00003 0.00053 0.00053 0.00106 -1.94817 D48 1.20337 0.00003 0.00048 0.00029 0.00076 1.20413 D49 2.24009 -0.00002 0.00009 0.00043 0.00051 2.24060 D50 -0.89049 -0.00002 0.00003 0.00018 0.00021 -0.89029 D51 -3.08663 -0.00002 0.00010 -0.00032 -0.00022 -3.08685 D52 -0.00646 -0.00000 -0.00007 0.00016 0.00010 -0.00637 D53 -0.02848 0.00000 0.00014 -0.00015 -0.00001 -0.02849 D54 3.05169 0.00002 -0.00003 0.00033 0.00030 3.05200 D55 0.04061 -0.00000 0.00031 -0.00025 0.00007 0.04067 D56 3.13510 0.00001 -0.00018 0.00058 0.00039 3.13549 D57 -3.01593 -0.00001 0.00028 -0.00041 -0.00013 -3.01606 D58 0.07856 0.00000 -0.00021 0.00041 0.00020 0.07875 D59 3.13635 -0.00002 0.00014 -0.00025 -0.00011 3.13623 D60 -0.05234 -0.00001 -0.00002 -0.00001 -0.00003 -0.05237 D61 0.05389 -0.00003 0.00030 -0.00071 -0.00041 0.05349 D62 -3.13480 -0.00002 0.00015 -0.00047 -0.00032 -3.13512 D63 -3.10155 0.00001 -0.00022 0.00022 -0.00000 -3.10155 D64 0.08413 0.00000 0.00001 -0.00021 -0.00019 0.08393 D65 0.08785 0.00000 -0.00006 -0.00002 -0.00008 0.08777 D66 -3.00966 -0.00001 0.00017 -0.00044 -0.00028 -3.00994 D67 -0.03880 0.00001 0.00001 0.00023 0.00024 -0.03857 D68 3.05646 0.00002 -0.00024 0.00068 0.00044 3.05690 D69 3.04916 0.00000 -0.00037 0.00040 0.00003 3.04918 D70 -0.04401 -0.00001 0.00014 -0.00045 -0.00031 -0.04432 D71 0.08941 -0.00002 0.00018 -0.00141 -0.00123 0.08818 D72 -3.11256 -0.00003 -0.00002 -0.00119 -0.00121 -3.11377 D73 -3.06304 -0.00002 0.00023 -0.00116 -0.00093 -3.06397 D74 0.01818 -0.00003 0.00004 -0.00095 -0.00091 0.01727 D75 0.00146 0.00004 0.00061 0.00037 0.00098 0.00244 D76 3.13260 0.00003 0.00030 0.00048 0.00077 3.13337 D77 -3.13152 -0.00000 0.00021 -0.00021 -0.00000 -3.13152 D78 -0.00039 -0.00001 -0.00010 -0.00010 -0.00021 -0.00059 D79 -3.07161 -0.00002 -0.00030 -0.00104 -0.00134 -3.07295 D80 0.07067 -0.00002 -0.00025 -0.00111 -0.00135 0.06931 D81 0.08104 -0.00001 0.00003 -0.00116 -0.00113 0.07992 D82 -3.05986 -0.00001 0.00008 -0.00122 -0.00114 -3.06100 D83 -3.13847 -0.00000 0.00003 -0.00007 -0.00004 -3.13851 D84 0.00892 -0.00000 0.00001 -0.00013 -0.00012 0.00880 D85 0.00244 -0.00000 -0.00003 0.00000 -0.00003 0.00241 D86 -3.13336 -0.00000 -0.00005 -0.00006 -0.00011 -3.13347 D87 3.13867 0.00000 -0.00003 0.00005 0.00002 3.13869 D88 -0.00136 0.00000 -0.00003 0.00004 0.00002 -0.00135 D89 -0.00225 0.00000 0.00002 -0.00002 0.00001 -0.00224 D90 3.14090 -0.00000 0.00003 -0.00002 0.00000 3.14090 D91 -0.00082 0.00000 0.00002 0.00001 0.00003 -0.00079 D92 -3.14073 0.00000 -0.00001 -0.00001 -0.00001 -3.14074 D93 3.13509 0.00000 0.00004 0.00007 0.00011 3.13521 D94 -0.00482 0.00000 0.00001 0.00006 0.00007 -0.00475 D95 -0.00101 -0.00000 -0.00001 -0.00001 -0.00002 -0.00102 D96 3.14105 -0.00000 -0.00004 0.00000 -0.00004 3.14100 D97 3.13891 0.00000 0.00002 0.00001 0.00003 3.13893 D98 -0.00222 -0.00000 -0.00002 0.00002 0.00000 -0.00222 D99 0.00119 0.00000 0.00001 -0.00001 0.00000 0.00119 D100 -3.14132 0.00000 -0.00001 0.00004 0.00003 -3.14129 D101 -3.14086 0.00000 0.00004 -0.00001 0.00003 -3.14084 D102 -0.00019 0.00000 0.00002 0.00003 0.00006 -0.00013 D103 0.00045 -0.00000 -0.00001 0.00002 0.00000 0.00045 D104 3.14047 0.00000 -0.00002 0.00002 0.00001 3.14048 D105 -3.14022 -0.00000 0.00000 -0.00003 -0.00003 -3.14024 D106 -0.00020 -0.00000 0.00000 -0.00002 -0.00002 -0.00022 Item Value Threshold Converged? Maximum Force 0.000219 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.020055 0.000006 NO RMS Displacement 0.003912 0.000004 NO Predicted change in Energy=-1.213187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230026 5.343762 7.760816 2 9 0 -0.201997 7.371425 1.421046 3 9 0 3.000951 10.098805 4.849152 4 8 0 2.755863 5.898095 5.089480 5 1 0 1.812433 5.708388 5.017488 6 7 0 4.877309 6.221601 1.530765 7 7 0 4.825110 8.229001 2.563289 8 7 0 4.704189 7.226927 3.461864 9 7 0 1.902293 7.717290 8.766050 10 7 0 -0.133869 9.169412 15.924438 11 6 0 4.929608 7.573735 1.425562 12 6 0 4.725899 6.042279 2.827445 13 6 0 4.440319 7.510030 4.847910 14 6 0 2.944812 7.290757 5.172331 15 6 0 2.059844 8.057644 4.148218 16 6 0 1.274554 7.348750 3.240231 17 6 0 0.551496 8.061594 2.301604 18 6 0 0.538014 9.453363 2.278185 19 6 0 1.348563 10.159164 3.151272 20 6 0 2.100665 9.443396 4.038813 21 6 0 2.591592 7.820151 6.500036 22 6 0 2.232019 7.104966 7.620207 23 6 0 1.790870 5.503183 9.371701 24 6 0 1.659217 6.848916 9.747791 25 6 0 1.277476 7.324643 11.082623 26 6 0 1.096422 6.440192 12.148883 27 6 0 0.733183 6.910599 13.396936 28 6 0 0.547023 8.281731 13.591901 29 6 0 0.727908 9.175216 12.531699 30 6 0 1.090670 8.694828 11.288606 31 6 0 0.171075 8.771588 14.879465 32 1 0 5.054965 8.088610 0.487591 33 1 0 4.632032 5.105137 3.347588 34 1 0 1.253498 6.270182 3.207628 35 1 0 -0.149336 9.940910 1.593068 36 1 0 2.603455 8.894156 6.619519 37 1 0 1.638135 4.629543 9.983516 38 1 0 1.242068 5.378084 12.016904 39 1 0 0.594850 6.224314 14.219027 40 1 0 0.583104 10.234044 12.687514 41 1 0 1.232235 9.374890 10.462083 42 1 0 4.720793 8.539993 5.031733 43 1 0 5.025664 6.844709 5.479022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086525 0.000000 3 F 5.628725 5.426729 0.000000 4 O 2.778457 4.937312 4.214711 0.000000 5 H 2.798782 4.445000 4.551557 0.965003 0.000000 6 N 6.825851 5.208981 5.437382 4.155676 4.670556 7 N 6.486397 5.226085 3.471151 4.012050 4.631717 8 N 5.305542 5.315683 3.615697 2.865468 3.617759 9 N 2.598372 7.648317 4.713889 4.189895 4.253878 10 N 9.320318 14.614575 11.547850 11.681112 11.607253 11 C 7.238506 5.135593 4.670831 4.577908 5.108643 12 C 5.572742 5.294218 4.849551 3.003104 3.660062 13 C 4.250074 5.771803 2.962016 2.343946 3.190682 14 C 3.316921 4.897045 2.827141 1.407862 1.951960 15 C 4.521612 3.608918 2.354428 2.456434 2.517110 16 C 5.036724 2.343107 3.623793 2.778201 2.477649 17 C 6.325114 1.348876 4.079223 4.160795 3.808355 18 C 7.057688 2.369972 3.618360 5.046005 4.811732 19 C 6.724058 3.628968 2.369984 4.888133 4.848437 20 C 5.538685 4.055616 1.377217 3.755309 3.871842 21 C 2.802284 5.813918 2.843459 2.389760 2.695288 22 C 1.766809 6.665211 4.151273 2.852285 2.983392 23 C 1.677267 8.406828 6.560295 4.407332 4.359098 24 C 2.557221 8.548206 6.029817 4.879196 4.868269 25 C 3.983169 9.774308 7.037222 6.335489 6.299549 26 C 4.662869 10.846178 8.384434 7.272054 7.204512 27 C 6.038325 12.021184 9.400640 8.609890 8.533770 28 C 6.742827 12.227813 9.260625 9.102299 9.041234 29 C 6.300613 11.294468 8.064817 8.380856 8.346164 30 C 4.997307 10.039479 6.861989 7.001696 6.983314 31 C 8.164829 13.536200 10.506041 10.525298 10.456378 32 H 8.271292 5.387146 5.223320 5.591209 6.058006 33 H 5.030224 5.675868 5.463684 2.680109 3.332059 34 H 4.747987 2.554032 4.517360 2.436579 1.975757 35 H 8.052096 2.575774 4.533357 6.083538 5.787005 36 H 3.747973 6.100279 2.177931 3.367585 3.652579 37 H 2.408494 9.177141 7.624421 5.177850 5.084852 38 H 4.369385 10.878003 8.761024 7.109935 7.030379 39 H 6.719945 12.873972 10.420920 9.387493 9.296075 40 H 7.134393 11.650935 8.203914 9.013959 8.990112 41 H 4.954030 9.370765 5.929367 6.578328 6.589649 42 H 4.885459 6.215825 2.328322 3.293010 4.059156 43 H 3.908327 6.638754 3.883985 2.489944 3.439345 6 7 8 9 10 6 N 0.000000 7 N 2.257983 0.000000 8 N 2.183986 1.351374 0.000000 9 N 7.964745 6.875969 6.018759 0.000000 10 N 15.523509 14.282722 13.509101 7.582686 0.000000 11 C 1.357229 1.317087 2.077888 7.941537 15.440285 12 C 1.317748 2.204852 1.344005 6.785679 14.315290 13 C 3.585312 2.425794 1.439061 4.672939 12.098191 14 C 4.258949 3.350063 2.454624 3.766111 11.340874 15 C 4.261481 3.191874 2.855474 4.633037 12.030285 16 C 4.143982 3.720154 3.438948 5.573559 12.891376 17 C 4.763657 4.284890 4.391780 6.613037 13.684977 18 C 5.461905 4.467610 4.869818 6.853292 13.665734 19 C 5.530144 4.019655 4.467068 6.147771 12.896937 20 C 4.937613 3.327841 3.467555 5.036424 12.096954 21 C 5.698554 4.544639 3.747729 2.370766 9.902928 22 C 6.697701 5.793098 4.839247 1.340379 8.878041 23 C 8.457098 7.936697 6.810645 2.298151 7.751401 24 C 8.846986 7.971485 6.994828 1.333032 6.837458 25 C 10.267107 9.272681 8.356307 2.431271 5.370125 26 C 11.273301 10.439662 9.439238 3.704587 4.818410 27 C 12.587871 11.655468 10.703952 4.843828 3.498897 28 C 12.979465 11.829416 11.000558 5.044223 2.586952 29 C 12.122785 10.819038 10.092995 4.205335 3.500481 30 C 10.755043 9.502325 8.744720 2.824465 4.818264 31 C 14.381894 13.177353 12.381305 6.440691 1.158975 32 H 2.146043 2.093100 3.116383 8.866234 16.321409 33 H 2.146509 3.226598 2.126091 6.605645 14.050242 34 H 3.993274 4.124143 3.589884 5.780235 13.116691 35 H 6.253343 5.349493 5.866414 7.784943 14.352130 36 H 6.181293 4.672385 4.142888 2.546416 9.703104 37 H 9.191077 8.841531 7.660224 3.329593 7.684072 38 H 11.130391 10.504130 9.412396 4.059043 5.615709 39 H 13.391470 12.560657 11.558912 5.802874 3.480382 40 H 12.610034 11.158618 10.542235 4.842747 3.482121 41 H 10.148804 8.752871 8.103781 2.464374 5.634340 42 H 4.201931 2.490143 2.046682 4.750358 11.942149 43 H 3.999876 3.233881 2.078067 4.617510 11.879888 11 12 13 14 15 11 C 0.000000 12 C 2.086177 0.000000 13 C 3.457735 2.513588 0.000000 14 C 4.249444 3.198352 1.545921 0.000000 15 C 3.985294 3.593603 2.540887 1.555663 0.000000 16 C 4.086938 3.713360 3.554252 2.554630 1.394149 17 C 4.491472 4.666881 4.680902 3.816179 2.384348 18 C 4.852428 5.429140 5.060436 4.341154 2.785862 19 C 4.741982 5.334791 4.410832 3.854924 2.432326 20 C 4.281078 4.463951 3.141102 2.575131 1.390663 21 C 5.592614 4.604782 2.498697 1.472353 2.422851 22 C 6.772766 5.506297 3.567393 2.556304 3.604434 23 C 8.790904 7.192517 5.613528 4.707622 5.820858 24 C 8.971083 7.612252 5.672780 4.773134 5.742538 25 C 10.327582 9.037922 6.993539 6.141067 7.016791 26 C 11.444119 10.011025 8.101259 7.267206 8.219183 27 C 12.702894 11.331809 9.337452 8.525253 9.413528 28 C 12.950989 11.762298 9.602638 8.810254 9.566712 29 C 11.981875 10.953163 8.694565 7.913669 8.561880 30 C 10.643023 9.583431 7.355709 6.543552 7.233978 31 C 14.320825 13.169918 10.974975 10.203673 10.919562 32 H 1.077311 3.125808 4.441275 5.199626 4.729894 33 H 3.142725 1.075917 2.840991 3.309583 3.996806 34 H 4.288216 3.500578 3.792568 2.786068 2.174838 35 H 5.606001 6.363248 6.129283 5.422931 3.867294 36 H 5.842234 5.197864 2.903184 2.186725 2.665070 37 H 9.630195 7.920825 6.521035 5.651280 6.780886 38 H 11.427833 9.850095 8.134401 7.307929 8.352545 39 H 13.575118 12.118863 10.210707 9.407568 10.340624 40 H 12.361267 11.487150 9.151927 8.409434 8.935159 41 H 9.928416 9.033253 6.729669 5.937845 6.502689 42 H 3.739216 3.331289 1.083182 2.175884 2.844980 43 H 4.119618 2.786506 1.087926 2.150108 3.469631 16 17 18 19 20 16 C 0.000000 17 C 1.382744 0.000000 18 C 2.428460 1.392031 0.000000 19 C 2.812795 2.399386 1.384712 0.000000 20 C 2.389086 2.706879 2.354100 1.365909 0.000000 21 C 3.547272 4.674090 4.970774 4.269698 2.988905 22 C 4.490029 5.659225 6.076333 5.484523 4.279239 23 C 6.423988 7.620222 8.215323 7.782513 6.637842 24 C 6.538053 7.625178 7.989697 7.387036 6.286385 25 C 7.842429 8.841744 9.088255 8.422938 7.401487 26 C 8.956633 9.994738 10.335458 9.739164 8.706375 27 C 10.180555 11.156352 11.407470 10.765941 9.790788 28 C 10.419061 11.292444 11.374224 10.638324 9.748065 29 C 9.485051 10.292042 10.259044 9.452289 8.607294 30 C 8.162235 9.025403 9.059167 8.272061 7.357985 31 C 11.777687 12.603627 12.625044 11.868545 11.031518 32 H 4.734546 4.855163 5.046941 5.011966 4.813991 33 H 4.039553 5.146407 6.067263 6.030166 5.070119 34 H 1.079266 2.126697 3.392406 3.890551 3.387897 35 H 3.385248 2.127209 1.086065 2.172404 3.360312 36 H 3.946372 4.852637 4.840036 3.899197 2.685984 37 H 7.279984 8.483604 9.157054 8.794323 7.663329 38 H 8.995252 10.102731 10.580465 10.073206 8.995215 39 H 11.057139 12.058294 12.369871 11.770570 10.782705 40 H 9.902232 10.610734 10.438661 9.567207 8.816358 41 H 7.500811 8.293465 8.213665 7.353677 6.482072 42 H 4.062648 5.006547 5.090375 4.186858 2.943994 43 H 4.397394 5.620941 6.098314 5.470384 4.169292 21 22 23 24 25 21 C 0.000000 22 C 1.376795 0.000000 23 C 3.775705 2.414136 0.000000 24 C 3.515755 2.218170 1.403486 0.000000 25 C 4.792966 3.598296 2.551184 1.467589 0.000000 26 C 6.004106 4.715974 3.012139 2.499807 1.397120 27 C 7.200569 5.971171 4.393408 3.765315 2.413241 28 C 7.395124 6.315466 5.203611 4.250543 2.783174 29 C 6.456816 5.538144 4.959769 3.745551 2.413808 30 C 5.093940 4.157823 3.788324 2.470779 1.398118 31 C 8.773766 7.727998 6.606185 5.678496 4.211150 32 H 6.503059 7.733744 9.811532 9.940787 11.274208 33 H 4.633857 5.292887 6.672374 7.269181 8.718372 34 H 3.877222 4.596218 6.234809 6.578242 7.945313 35 H 6.007382 7.073884 9.163239 8.906784 9.946472 36 H 1.080696 2.083396 4.442239 3.854955 4.913337 37 H 4.819097 3.473565 1.077448 2.231956 2.932861 38 H 6.182292 4.826289 2.704428 2.736098 2.159450 39 H 8.131205 6.855677 5.044509 4.638422 3.393190 40 H 6.938717 6.179616 5.902064 4.610758 3.394473 41 H 4.467983 3.772052 4.060925 2.659524 2.142575 42 H 2.684695 3.866975 6.053262 5.871473 7.067303 43 H 2.814012 3.529428 5.236080 5.436485 6.758668 26 27 28 29 30 26 C 0.000000 27 C 1.382339 0.000000 28 C 2.403207 1.397379 0.000000 29 C 2.786163 2.424284 1.398236 0.000000 30 C 2.413191 2.785018 2.402367 1.381177 0.000000 31 C 3.707796 2.444818 1.427977 2.446423 3.707535 32 H 12.424696 13.664432 13.859357 12.843858 11.521504 33 H 9.578397 10.929323 11.477107 10.777552 9.406747 34 H 8.944250 10.222664 10.600875 9.780275 8.438461 35 H 11.190718 12.218548 12.133004 11.000432 9.853619 36 H 6.234336 7.305189 7.295072 6.208908 4.912089 37 H 2.874146 4.203997 5.248756 5.290075 4.304593 38 H 1.080141 2.124160 3.375629 3.866211 3.399136 39 H 2.140952 1.079796 2.151404 3.401853 3.864796 40 H 3.866126 3.401630 2.151916 1.079983 2.140971 41 H 3.387652 3.864601 3.385303 2.139516 1.079660 42 H 8.258271 9.409175 9.526989 8.520336 7.235345 43 H 7.751749 9.006835 9.377742 8.581505 7.256609 31 32 33 34 35 31 C 0.000000 32 H 15.213313 0.000000 33 H 12.896790 4.154464 0.000000 34 H 11.985844 5.015619 3.576509 0.000000 35 H 13.341602 5.633635 7.023142 4.248410 0.000000 36 H 8.611516 6.652770 5.401604 4.510945 5.825699 37 H 6.578687 10.668293 7.295557 6.982285 10.089861 38 H 4.566963 12.442274 9.312539 8.854338 11.463496 39 H 2.665402 14.557492 11.650733 11.031175 13.182631 40 H 2.667058 13.169608 11.398848 10.297081 11.122461 41 H 4.582936 10.759101 8.966908 7.890930 8.993806 42 H 10.850410 4.578717 3.826547 4.527863 6.124145 43 H 10.753987 5.144175 2.779221 4.440558 7.174101 36 37 38 39 40 36 H 0.000000 37 H 5.516814 0.000000 38 H 6.583912 2.202691 0.000000 39 H 8.301510 4.644491 2.446292 0.000000 40 H 6.534346 6.311508 4.946140 4.292273 0.000000 41 H 4.108119 4.786658 4.288592 4.944393 2.472259 42 H 2.670134 7.022433 8.419727 10.334029 8.865735 43 H 3.371656 6.055806 7.694835 9.818589 9.120652 41 42 43 41 H 0.000000 42 H 6.508132 0.000000 43 H 6.754466 1.779607 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3352812 0.0584554 0.0556400 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0921833192 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0569967347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000237 0.000131 -0.000354 Rot= 1.000000 -0.000008 -0.000015 -0.000024 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2691 2464. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3319 2651. Error on total polarization charges = 0.01008 SCF Done: E(RPW6B95D3) = -1756.80634864 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032179 0.000021870 0.000048144 2 9 -0.000013604 -0.000016812 -0.000042316 3 9 -0.000020845 0.000003264 -0.000009462 4 8 0.000023856 0.000012132 -0.000045269 5 1 -0.000017388 0.000002982 -0.000005827 6 7 -0.000025433 0.000025558 -0.000030822 7 7 -0.000037806 -0.000026931 -0.000023496 8 7 0.000056119 -0.000027587 0.000003193 9 7 -0.000009779 0.000024192 0.000036463 10 7 -0.000012587 -0.000001496 -0.000014454 11 6 0.000031897 0.000034994 -0.000032270 12 6 -0.000026969 0.000009687 0.000077488 13 6 0.000001675 0.000004314 0.000004537 14 6 -0.000150998 -0.000003908 0.000050766 15 6 0.000082684 0.000004735 -0.000017932 16 6 0.000014952 -0.000010500 -0.000016459 17 6 -0.000019415 0.000099373 0.000036785 18 6 -0.000019711 -0.000092514 0.000000132 19 6 -0.000007468 0.000045703 -0.000004834 20 6 0.000046569 -0.000034512 0.000030017 21 6 0.000041628 -0.000005043 -0.000017523 22 6 0.000041819 -0.000071956 -0.000006412 23 6 0.000034687 -0.000017273 -0.000046368 24 6 -0.000027483 0.000035972 0.000022568 25 6 0.000007401 0.000018750 -0.000011948 26 6 0.000003621 0.000005556 -0.000027477 27 6 -0.000005157 0.000030758 0.000008586 28 6 -0.000006602 -0.000019253 -0.000029273 29 6 -0.000006372 -0.000000702 0.000024505 30 6 0.000022780 -0.000038102 -0.000020883 31 6 0.000032302 0.000006847 0.000045283 32 1 0.000003339 0.000001048 -0.000013342 33 1 0.000001290 -0.000014436 0.000008732 34 1 -0.000010683 -0.000003223 0.000015996 35 1 -0.000000183 0.000007587 -0.000014263 36 1 -0.000017556 0.000004937 0.000015585 37 1 0.000001770 -0.000013998 0.000002062 38 1 -0.000001200 -0.000012150 -0.000005392 39 1 0.000000383 -0.000003230 0.000004109 40 1 0.000003298 0.000001244 0.000003210 41 1 0.000003183 0.000006230 -0.000003519 42 1 0.000007529 0.000016714 0.000002953 43 1 0.000006636 -0.000010817 -0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150998 RMS 0.000030385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069387 RMS 0.000018416 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 DE= -1.29D-06 DEPred=-1.21D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 2.6081D-01 3.3351D-02 Trust test= 1.07D+00 RLast= 1.11D-02 DXMaxT set to 1.55D-01 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00411 0.00538 0.01017 0.01204 0.01235 Eigenvalues --- 0.01356 0.01480 0.01618 0.01682 0.01794 Eigenvalues --- 0.01842 0.01867 0.01914 0.02081 0.02103 Eigenvalues --- 0.02123 0.02127 0.02145 0.02183 0.02192 Eigenvalues --- 0.02195 0.02225 0.02225 0.02234 0.02256 Eigenvalues --- 0.02259 0.02261 0.02280 0.02344 0.02356 Eigenvalues --- 0.02412 0.02499 0.02532 0.02562 0.02971 Eigenvalues --- 0.03424 0.05402 0.05528 0.06398 0.07034 Eigenvalues --- 0.08295 0.08504 0.09226 0.11939 0.12697 Eigenvalues --- 0.15834 0.15936 0.15992 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16015 0.16041 0.16066 Eigenvalues --- 0.16167 0.17435 0.18780 0.22014 0.22041 Eigenvalues --- 0.22935 0.23059 0.23377 0.23551 0.23661 Eigenvalues --- 0.23764 0.24007 0.24834 0.24944 0.24964 Eigenvalues --- 0.25050 0.25093 0.25695 0.25858 0.26412 Eigenvalues --- 0.27078 0.28183 0.29170 0.33334 0.34652 Eigenvalues --- 0.34874 0.35177 0.35445 0.35584 0.35788 Eigenvalues --- 0.35872 0.35888 0.35946 0.36004 0.36041 Eigenvalues --- 0.36302 0.36351 0.36463 0.37413 0.37685 Eigenvalues --- 0.40440 0.41305 0.42154 0.42440 0.42940 Eigenvalues --- 0.43462 0.44011 0.44953 0.46101 0.46190 Eigenvalues --- 0.46919 0.47033 0.47270 0.47355 0.48705 Eigenvalues --- 0.49337 0.50550 0.52042 0.52464 0.52822 Eigenvalues --- 0.53966 0.54217 0.54654 0.56557 0.57044 Eigenvalues --- 0.60592 0.67341 1.28764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-8.53426889D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61179 -0.38029 -0.13691 -0.04933 -0.01864 RFO-DIIS coefs: -0.02486 -0.00175 Iteration 1 RMS(Cart)= 0.00308578 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33879 -0.00002 0.00015 -0.00018 -0.00002 3.33876 R2 3.16957 -0.00004 -0.00002 -0.00021 -0.00024 3.16934 R3 2.54901 0.00004 -0.00010 0.00018 0.00008 2.54909 R4 2.60256 -0.00002 0.00001 0.00010 0.00010 2.60267 R5 1.82359 0.00002 -0.00007 0.00005 -0.00001 1.82358 R6 2.66047 -0.00001 0.00043 -0.00024 0.00019 2.66066 R7 2.56479 0.00001 0.00006 -0.00001 0.00005 2.56484 R8 2.49018 0.00006 -0.00003 0.00012 0.00009 2.49027 R9 2.55373 0.00003 0.00002 0.00002 0.00004 2.55377 R10 2.48893 -0.00000 -0.00004 0.00002 -0.00003 2.48890 R11 2.53980 -0.00004 0.00003 -0.00009 -0.00006 2.53974 R12 2.71943 0.00000 0.00000 0.00002 0.00002 2.71945 R13 2.53295 0.00003 -0.00001 0.00012 0.00011 2.53306 R14 2.51907 -0.00003 0.00003 -0.00013 -0.00010 2.51897 R15 2.19015 -0.00001 0.00002 -0.00002 0.00000 2.19015 R16 2.03582 0.00001 -0.00002 0.00004 0.00002 2.03585 R17 2.03319 0.00002 -0.00004 0.00006 0.00003 2.03322 R18 2.92137 0.00003 0.00012 0.00014 0.00026 2.92163 R19 2.04692 0.00002 -0.00001 0.00006 0.00005 2.04697 R20 2.05588 0.00001 -0.00004 0.00005 0.00001 2.05589 R21 2.93978 -0.00002 -0.00034 -0.00006 -0.00040 2.93938 R22 2.78234 0.00000 0.00005 0.00003 0.00008 2.78242 R23 2.63456 0.00002 -0.00018 0.00012 -0.00006 2.63450 R24 2.62797 -0.00001 0.00009 -0.00005 0.00004 2.62802 R25 2.61301 0.00002 0.00006 0.00002 0.00008 2.61309 R26 2.03952 0.00000 0.00001 0.00001 0.00002 2.03954 R27 2.63056 -0.00007 0.00009 -0.00028 -0.00019 2.63036 R28 2.61673 0.00003 -0.00011 0.00023 0.00012 2.61685 R29 2.05237 0.00001 -0.00004 0.00006 0.00002 2.05239 R30 2.58119 0.00004 -0.00026 0.00025 -0.00000 2.58119 R31 2.60176 0.00002 -0.00015 0.00005 -0.00010 2.60167 R32 2.04222 0.00001 -0.00003 0.00003 -0.00001 2.04221 R33 2.65220 0.00003 -0.00003 0.00018 0.00015 2.65235 R34 2.03608 0.00001 -0.00001 0.00005 0.00004 2.03612 R35 2.77334 -0.00003 0.00004 -0.00013 -0.00009 2.77325 R36 2.64017 -0.00002 0.00001 -0.00005 -0.00004 2.64013 R37 2.64206 -0.00002 0.00003 -0.00008 -0.00005 2.64201 R38 2.61224 0.00002 0.00001 0.00006 0.00007 2.61231 R39 2.04117 0.00001 -0.00004 0.00005 0.00001 2.04118 R40 2.64066 -0.00002 0.00002 -0.00007 -0.00005 2.64062 R41 2.04052 0.00000 -0.00003 0.00002 -0.00000 2.04051 R42 2.64228 -0.00001 0.00003 -0.00003 -0.00000 2.64228 R43 2.69849 0.00003 -0.00007 0.00011 0.00004 2.69852 R44 2.61005 0.00002 -0.00004 0.00008 0.00005 2.61009 R45 2.04087 0.00000 -0.00002 0.00001 -0.00001 2.04086 R46 2.04026 0.00001 -0.00002 0.00004 0.00002 2.04028 A1 1.55278 0.00001 -0.00006 0.00008 0.00002 1.55280 A2 1.90717 -0.00001 -0.00018 -0.00001 -0.00019 1.90697 A3 1.78879 0.00002 -0.00000 0.00009 0.00008 1.78888 A4 1.78500 0.00003 0.00006 0.00005 0.00011 1.78511 A5 1.91589 -0.00000 -0.00006 0.00004 -0.00003 1.91586 A6 2.10711 0.00002 -0.00007 0.00009 0.00002 2.10713 A7 2.25365 -0.00003 0.00012 -0.00019 -0.00007 2.25358 A8 1.95719 -0.00000 0.00004 -0.00001 0.00003 1.95722 A9 2.01045 -0.00004 -0.00003 -0.00010 -0.00014 2.01032 A10 2.15089 0.00001 -0.00000 0.00002 0.00002 2.15092 A11 2.12181 0.00002 0.00003 0.00008 0.00012 2.12193 A12 1.92453 -0.00002 0.00004 -0.00008 -0.00004 1.92449 A13 2.21964 0.00001 0.00004 0.00001 0.00005 2.21969 A14 2.13901 0.00001 -0.00008 0.00006 -0.00001 2.13900 A15 1.93008 -0.00001 -0.00004 -0.00006 -0.00010 1.92998 A16 1.87867 0.00001 -0.00004 0.00004 -0.00001 1.87867 A17 1.91747 -0.00000 0.00011 -0.00014 -0.00003 1.91744 A18 1.92810 0.00001 -0.00007 0.00010 0.00003 1.92813 A19 1.88811 0.00001 0.00013 -0.00000 0.00013 1.88824 A20 1.92169 -0.00000 -0.00009 0.00007 -0.00002 1.92167 A21 1.83153 0.00001 -0.00009 -0.00011 -0.00020 1.83133 A22 1.95256 -0.00003 0.00007 -0.00023 -0.00016 1.95239 A23 1.95686 0.00003 -0.00086 0.00057 -0.00030 1.95656 A24 1.92010 -0.00002 -0.00011 -0.00020 -0.00032 1.91978 A25 1.95015 -0.00005 -0.00002 -0.00041 -0.00043 1.94971 A26 1.85450 0.00006 0.00100 0.00036 0.00135 1.85586 A27 2.09268 -0.00003 0.00010 -0.00020 -0.00010 2.09259 A28 2.12506 0.00004 -0.00008 0.00033 0.00025 2.12531 A29 2.06233 -0.00001 -0.00006 -0.00009 -0.00015 2.06218 A30 2.06521 0.00001 0.00017 -0.00005 0.00012 2.06533 A31 2.13982 -0.00001 -0.00022 0.00004 -0.00018 2.13965 A32 2.07657 0.00000 0.00005 0.00003 0.00008 2.07665 A33 2.06175 0.00000 -0.00005 0.00004 -0.00001 2.06174 A34 2.08883 -0.00001 0.00016 -0.00009 0.00008 2.08891 A35 2.13166 0.00000 -0.00011 0.00007 -0.00004 2.13162 A36 2.08672 0.00001 -0.00019 0.00024 0.00005 2.08677 A37 2.05507 -0.00000 0.00007 -0.00013 -0.00006 2.05501 A38 2.14051 -0.00000 0.00013 -0.00010 0.00002 2.14054 A39 2.05433 -0.00000 0.00035 -0.00043 -0.00008 2.05425 A40 2.03433 0.00002 0.00006 -0.00001 0.00005 2.03438 A41 2.08620 -0.00001 0.00011 -0.00025 -0.00014 2.08606 A42 2.16172 -0.00001 -0.00018 0.00028 0.00010 2.16182 A43 2.22630 0.00006 -0.00029 0.00035 0.00006 2.22636 A44 2.04249 -0.00001 0.00022 -0.00007 0.00014 2.04263 A45 2.01435 -0.00005 0.00008 -0.00028 -0.00020 2.01416 A46 1.96825 -0.00000 -0.00002 -0.00002 -0.00004 1.96821 A47 2.19303 0.00006 -0.00006 0.00031 0.00024 2.19328 A48 2.12054 -0.00006 0.00008 -0.00027 -0.00019 2.12035 A49 1.95310 0.00000 0.00010 -0.00002 0.00008 1.95318 A50 2.10065 -0.00001 -0.00005 -0.00002 -0.00007 2.10058 A51 2.22940 0.00001 -0.00004 0.00004 -0.00000 2.22940 A52 1.99343 -0.00000 -0.00006 -0.00003 -0.00009 1.99334 A53 2.10147 -0.00002 -0.00000 -0.00003 -0.00003 2.10144 A54 2.18823 0.00002 0.00006 0.00006 0.00012 2.18835 A55 2.12075 -0.00001 0.00005 -0.00003 0.00002 2.12077 A56 2.07880 0.00000 -0.00003 -0.00001 -0.00004 2.07876 A57 2.08363 0.00000 -0.00001 0.00003 0.00002 2.08365 A58 2.10328 -0.00000 0.00000 -0.00003 -0.00002 2.10325 A59 2.10803 -0.00000 0.00005 -0.00002 0.00003 2.10805 A60 2.07187 0.00000 -0.00005 0.00004 -0.00000 2.07186 A61 2.08849 0.00000 -0.00001 0.00003 0.00001 2.08851 A62 2.09990 -0.00000 -0.00002 0.00000 -0.00001 2.09989 A63 2.09479 -0.00000 0.00003 -0.00003 -0.00000 2.09479 A64 2.09900 -0.00000 0.00002 -0.00002 -0.00000 2.09899 A65 2.09148 0.00000 -0.00002 0.00003 0.00001 2.09149 A66 2.09271 0.00000 -0.00000 -0.00000 -0.00001 2.09270 A67 2.08767 -0.00000 -0.00003 0.00001 -0.00002 2.08765 A68 2.09411 -0.00000 0.00003 -0.00003 0.00000 2.09411 A69 2.10141 0.00000 -0.00000 0.00002 0.00001 2.10142 A70 2.10430 -0.00000 0.00003 -0.00002 0.00001 2.10431 A71 2.07944 0.00000 -0.00001 0.00003 0.00002 2.07946 A72 2.09944 -0.00000 -0.00002 -0.00001 -0.00003 2.09941 A73 3.14180 0.00001 -0.00048 0.00048 -0.00001 3.14179 A74 3.14180 -0.00004 0.00055 -0.00259 -0.00204 3.13975 D1 -0.00557 -0.00000 0.00040 -0.00028 0.00012 -0.00545 D2 3.08022 -0.00000 0.00050 -0.00005 0.00045 3.08066 D3 0.00173 0.00001 -0.00050 0.00038 -0.00012 0.00161 D4 3.13633 0.00000 -0.00020 0.00025 0.00006 3.13639 D5 -2.84753 0.00000 0.00162 -0.00023 0.00138 -2.84615 D6 -0.76601 -0.00003 0.00146 -0.00067 0.00079 -0.76522 D7 1.31546 0.00004 0.00219 0.00002 0.00221 1.31767 D8 0.00337 -0.00002 0.00010 -0.00073 -0.00062 0.00275 D9 3.13684 -0.00000 0.00001 -0.00005 -0.00004 3.13680 D10 -0.01127 0.00001 0.00001 0.00024 0.00025 -0.01102 D11 3.13320 0.00001 0.00003 0.00021 0.00023 3.13343 D12 -0.01247 -0.00001 0.00016 -0.00067 -0.00051 -0.01298 D13 -3.04214 0.00000 0.00026 -0.00009 0.00017 -3.04197 D14 0.00562 0.00002 -0.00017 0.00088 0.00071 0.00633 D15 -3.12800 0.00000 -0.00008 0.00021 0.00014 -3.12786 D16 0.01572 0.00000 -0.00012 0.00028 0.00016 0.01588 D17 -3.12859 0.00000 -0.00013 0.00031 0.00018 -3.12841 D18 3.03324 -0.00001 -0.00024 -0.00034 -0.00058 3.03266 D19 -0.11106 -0.00001 -0.00026 -0.00031 -0.00057 -0.11163 D20 1.76035 -0.00000 -0.00027 -0.00018 -0.00045 1.75989 D21 -0.34735 -0.00001 -0.00014 -0.00028 -0.00042 -0.34777 D22 -2.43988 -0.00001 -0.00007 -0.00031 -0.00037 -2.44026 D23 -1.24535 0.00001 -0.00014 0.00051 0.00037 -1.24498 D24 2.93014 0.00001 -0.00001 0.00040 0.00040 2.93054 D25 0.83760 0.00001 0.00007 0.00038 0.00044 0.83805 D26 0.00800 0.00000 -0.00017 0.00009 -0.00008 0.00792 D27 -3.08042 -0.00000 -0.00026 -0.00015 -0.00041 -3.08082 D28 -0.00676 0.00000 -0.00022 0.00020 -0.00002 -0.00678 D29 -3.13827 -0.00000 -0.00009 -0.00007 -0.00016 -3.13843 D30 1.21235 -0.00002 -0.00005 -0.00027 -0.00033 1.21203 D31 -0.89078 0.00002 -0.00002 0.00017 0.00015 -0.89063 D32 -2.94625 -0.00001 -0.00117 0.00012 -0.00106 -2.94731 D33 -2.99282 -0.00002 -0.00018 -0.00020 -0.00038 -2.99320 D34 1.18723 0.00002 -0.00015 0.00024 0.00010 1.18733 D35 -0.86824 -0.00001 -0.00130 0.00019 -0.00111 -0.86935 D36 -0.88824 -0.00001 -0.00025 -0.00006 -0.00031 -0.88855 D37 -2.99138 0.00003 -0.00022 0.00039 0.00017 -2.99121 D38 1.23634 -0.00000 -0.00137 0.00033 -0.00104 1.23530 D39 -0.06760 0.00002 -0.00192 0.00084 -0.00108 -0.06867 D40 -3.12289 0.00002 -0.00144 0.00028 -0.00116 -3.12405 D41 1.96088 0.00001 -0.00206 0.00044 -0.00162 1.95926 D42 -1.09441 0.00001 -0.00159 -0.00012 -0.00171 -1.09611 D43 -2.20848 -0.00003 -0.00155 0.00005 -0.00151 -2.20998 D44 1.01942 -0.00003 -0.00108 -0.00051 -0.00159 1.01783 D45 0.10244 0.00001 0.00098 0.00054 0.00153 0.10397 D46 -3.02845 0.00000 0.00058 0.00020 0.00078 -3.02766 D47 -1.94817 0.00001 0.00169 0.00058 0.00227 -1.94590 D48 1.20413 0.00000 0.00129 0.00023 0.00152 1.20566 D49 2.24060 0.00002 0.00122 0.00083 0.00205 2.24265 D50 -0.89029 0.00002 0.00082 0.00049 0.00131 -0.88898 D51 -3.08685 -0.00001 0.00016 -0.00037 -0.00021 -3.08706 D52 -0.00637 0.00000 0.00016 0.00002 0.00018 -0.00619 D53 -0.02849 -0.00000 -0.00030 0.00019 -0.00011 -0.02860 D54 3.05200 0.00001 -0.00031 0.00059 0.00028 3.05228 D55 0.04067 -0.00001 0.00001 -0.00012 -0.00011 0.04056 D56 3.13549 0.00000 -0.00006 0.00027 0.00021 3.13570 D57 -3.01606 -0.00001 0.00047 -0.00067 -0.00020 -3.01626 D58 0.07875 -0.00000 0.00040 -0.00027 0.00013 0.07888 D59 3.13623 -0.00001 0.00011 -0.00054 -0.00043 3.13580 D60 -0.05237 0.00000 0.00009 0.00009 0.00019 -0.05219 D61 0.05349 -0.00002 0.00013 -0.00093 -0.00080 0.05269 D62 -3.13512 -0.00001 0.00011 -0.00029 -0.00018 -3.13530 D63 -3.10155 0.00001 -0.00001 0.00036 0.00036 -3.10119 D64 0.08393 0.00000 -0.00005 -0.00003 -0.00008 0.08385 D65 0.08777 -0.00000 0.00002 -0.00029 -0.00026 0.08750 D66 -3.00994 -0.00001 -0.00003 -0.00068 -0.00071 -3.01064 D67 -0.03857 0.00000 0.00006 0.00020 0.00026 -0.03831 D68 3.05690 0.00001 0.00011 0.00062 0.00072 3.05762 D69 3.04918 0.00001 -0.00035 0.00049 0.00013 3.04932 D70 -0.04432 -0.00000 -0.00028 0.00007 -0.00021 -0.04453 D71 0.08818 -0.00001 -0.00139 -0.00033 -0.00172 0.08645 D72 -3.11377 -0.00001 -0.00129 -0.00008 -0.00137 -3.11513 D73 -3.06397 -0.00001 -0.00100 0.00001 -0.00099 -3.06496 D74 0.01727 -0.00000 -0.00090 0.00026 -0.00063 0.01664 D75 0.00244 -0.00001 0.00053 -0.00042 0.00011 0.00255 D76 3.13337 -0.00000 0.00040 -0.00014 0.00026 3.13363 D77 -3.13152 -0.00000 0.00020 -0.00029 -0.00009 -3.13161 D78 -0.00059 0.00000 0.00006 0.00000 0.00007 -0.00053 D79 -3.07295 -0.00001 -0.00142 -0.00074 -0.00216 -3.07511 D80 0.06931 -0.00001 -0.00141 -0.00074 -0.00214 0.06717 D81 0.07992 -0.00001 -0.00128 -0.00104 -0.00232 0.07759 D82 -3.06100 -0.00002 -0.00126 -0.00104 -0.00231 -3.06331 D83 -3.13851 -0.00000 -0.00000 -0.00001 -0.00001 -3.13852 D84 0.00880 -0.00000 -0.00011 -0.00008 -0.00019 0.00861 D85 0.00241 -0.00000 -0.00002 -0.00000 -0.00002 0.00239 D86 -3.13347 -0.00000 -0.00013 -0.00008 -0.00020 -3.13367 D87 3.13869 0.00000 -0.00000 0.00001 0.00000 3.13870 D88 -0.00135 -0.00000 -0.00000 -0.00001 -0.00001 -0.00136 D89 -0.00224 0.00000 0.00001 0.00001 0.00002 -0.00222 D90 3.14090 -0.00000 0.00001 -0.00001 0.00001 3.14091 D91 -0.00079 -0.00000 0.00002 -0.00003 -0.00001 -0.00080 D92 -3.14074 -0.00000 -0.00003 0.00000 -0.00002 -3.14077 D93 3.13521 0.00000 0.00013 0.00004 0.00016 3.13537 D94 -0.00475 0.00000 0.00008 0.00007 0.00015 -0.00460 D95 -0.00102 0.00000 -0.00001 0.00006 0.00005 -0.00097 D96 3.14100 0.00000 -0.00005 0.00014 0.00009 3.14109 D97 3.13893 0.00000 0.00003 0.00003 0.00007 3.13900 D98 -0.00222 0.00000 0.00000 0.00010 0.00010 -0.00212 D99 0.00119 -0.00000 0.00000 -0.00006 -0.00006 0.00113 D100 -3.14129 0.00000 0.00002 -0.00000 0.00002 -3.14127 D101 -3.14084 -0.00000 0.00004 -0.00013 -0.00010 -3.14093 D102 -0.00013 -0.00000 0.00005 -0.00007 -0.00002 -0.00015 D103 0.00045 0.00000 -0.00000 0.00003 0.00002 0.00048 D104 3.14048 0.00000 -0.00001 0.00004 0.00004 3.14051 D105 -3.14024 -0.00000 -0.00002 -0.00004 -0.00006 -3.14030 D106 -0.00022 -0.00000 -0.00002 -0.00002 -0.00004 -0.00026 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.013439 0.000006 NO RMS Displacement 0.003085 0.000004 NO Predicted change in Energy=-4.260152D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228747 5.344007 7.760857 2 9 0 -0.196038 7.369463 1.413934 3 9 0 2.995390 10.100452 4.850021 4 8 0 2.753624 5.899098 5.089401 5 1 0 1.810393 5.709331 5.015096 6 7 0 4.877890 6.221343 1.533394 7 7 0 4.824677 8.229193 2.564798 8 7 0 4.703456 7.227581 3.463880 9 7 0 1.900873 7.717330 8.766535 10 7 0 -0.131130 9.168608 15.926158 11 6 0 4.930496 7.573437 1.427493 12 6 0 4.725658 6.042631 2.830109 13 6 0 4.438031 7.511348 4.849503 14 6 0 2.942049 7.291932 5.172292 15 6 0 2.058676 8.058029 4.146538 16 6 0 1.276282 7.348428 3.236652 17 6 0 0.554235 8.060517 2.296611 18 6 0 0.539096 9.452169 2.273398 19 6 0 1.346765 10.158911 3.148491 20 6 0 2.097908 9.443873 4.037428 21 6 0 2.588069 7.820833 6.500038 22 6 0 2.230000 7.105207 7.620343 23 6 0 1.790554 5.503134 9.371904 24 6 0 1.658748 6.848838 9.748337 25 6 0 1.278008 7.324380 11.083468 26 6 0 1.095469 6.439609 12.149182 27 6 0 0.733202 6.909940 13.397588 28 6 0 0.549562 8.281264 13.593411 29 6 0 0.731907 9.175060 12.533724 30 6 0 1.093682 8.694746 11.290288 31 6 0 0.174737 8.771043 14.881355 32 1 0 5.056546 8.087813 0.489327 33 1 0 4.631510 5.105747 3.350698 34 1 0 1.256556 6.269824 3.204029 35 1 0 -0.146994 9.938935 1.586445 36 1 0 2.598628 8.894823 6.619746 37 1 0 1.638590 4.629330 9.983712 38 1 0 1.239015 5.377296 12.016515 39 1 0 0.593689 6.223404 14.219269 40 1 0 0.589066 10.234052 12.690202 41 1 0 1.236385 9.375072 10.464168 42 1 0 4.718114 8.541488 5.033097 43 1 0 5.022877 6.846481 5.481567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089816 0.000000 3 F 5.628897 5.426804 0.000000 4 O 2.778543 4.936753 4.215107 0.000000 5 H 2.801372 4.444117 4.551198 0.964995 0.000000 6 N 6.824147 5.203575 5.439789 4.154701 4.668399 7 N 6.485536 5.222184 3.474211 4.011511 4.630288 8 N 5.304343 5.312951 3.618324 2.865141 3.616790 9 N 2.598375 7.653678 4.713419 4.189805 4.256000 10 N 9.320340 14.623467 11.546613 11.681044 11.609797 11 C 7.237493 5.130607 4.673771 4.577309 5.106939 12 C 5.570900 5.290475 4.851782 3.002320 3.658419 13 C 4.249033 5.770430 2.963894 2.343956 3.190480 14 C 3.317210 4.896821 2.827453 1.407963 1.951917 15 C 4.523068 3.609014 2.354530 2.456201 2.516430 16 C 5.039179 2.343174 3.623801 2.777728 2.476848 17 C 6.327828 1.348919 4.079274 4.160375 3.807384 18 C 7.060038 2.369971 3.618375 5.045624 4.810607 19 C 6.725706 3.629042 2.369934 4.887984 4.847466 20 C 5.539851 4.055624 1.377272 3.755268 3.871085 21 C 2.802400 5.815792 2.843436 2.389638 2.695973 22 C 1.766797 6.668958 4.151144 2.852113 2.985272 23 C 1.677142 8.411838 6.560059 4.407280 4.361729 24 C 2.557243 8.554154 6.029354 4.879185 4.870836 25 C 3.983155 9.781346 7.036465 6.335433 6.302139 26 C 4.662838 10.852565 8.383866 7.272010 7.206913 27 C 6.038338 12.028408 9.399881 8.609871 8.536274 28 C 6.742836 12.236297 9.259503 9.102241 9.043894 29 C 6.300616 11.303584 8.063436 8.380765 8.348903 30 C 4.997270 10.047991 6.860724 7.001575 6.986015 31 C 8.164865 13.545233 10.504812 10.525259 10.459087 32 H 8.270434 5.381502 5.226350 5.590582 6.056177 33 H 5.027877 5.672802 5.465522 2.679357 3.330651 34 H 4.750471 2.554149 4.517361 2.435832 1.975057 35 H 8.054867 2.575723 4.533387 6.083138 5.785893 36 H 3.747965 6.102242 2.177817 3.367543 3.652886 37 H 2.408346 9.182335 7.624228 5.177827 5.087540 38 H 4.369359 10.883144 8.760804 7.109938 7.032537 39 H 6.719958 12.880750 10.420291 9.387490 9.298464 40 H 7.134391 11.660895 8.202236 9.013840 8.992885 41 H 4.954004 9.379820 5.927809 6.578185 6.592384 42 H 4.884824 6.214569 2.330593 3.293116 4.059098 43 H 3.906373 6.637486 3.885598 2.490148 3.439586 6 7 8 9 10 6 N 0.000000 7 N 2.257895 0.000000 8 N 2.183968 1.351395 0.000000 9 N 7.963601 6.875476 6.017680 0.000000 10 N 15.521866 14.281753 13.507375 7.582575 0.000000 11 C 1.357255 1.317071 2.077988 7.941086 15.439427 12 C 1.317795 2.204824 1.343974 6.784186 14.313163 13 C 3.585272 2.425835 1.439072 4.671480 12.096116 14 C 4.258547 3.349891 2.454663 3.766111 11.340722 15 C 4.260270 3.190918 2.854913 4.635229 12.032792 16 C 4.140410 3.717290 3.436825 5.577258 12.896412 17 C 4.760153 4.282179 4.390027 6.617487 13.691682 18 C 5.459943 4.466183 4.869080 6.857473 13.672142 19 C 5.530084 4.019998 4.467611 6.150672 12.900917 20 C 4.937933 3.328566 3.468399 5.038276 12.099020 21 C 5.698175 4.544808 3.747675 2.370645 9.902640 22 C 6.696528 5.792601 4.838300 1.340438 8.878013 23 C 8.455158 7.935615 6.809072 2.298109 7.751569 24 C 8.845446 7.970679 6.993433 1.332981 6.837431 25 C 10.265465 9.271747 8.354711 2.431163 5.370148 26 C 11.271615 10.438870 9.437846 3.704531 4.818457 27 C 12.586171 11.654609 10.702447 4.843758 3.498903 28 C 12.977740 11.828340 10.998750 5.044086 2.586973 29 C 12.121093 10.817806 10.090984 4.205137 3.500497 30 C 10.753369 9.501118 8.742752 2.824222 4.818298 31 C 14.380149 13.176233 12.379431 6.440566 1.158976 32 H 2.146090 2.093164 3.116511 8.866099 16.321025 33 H 2.146591 3.226587 2.126068 6.603638 14.047483 34 H 3.988412 4.120586 3.586913 5.783761 13.121783 35 H 6.250821 5.347702 5.865413 7.789928 14.360398 36 H 6.181708 4.673431 4.143608 2.545988 9.702363 37 H 9.188876 8.840274 7.658493 3.329573 7.684375 38 H 11.128776 10.503582 9.411348 4.059087 5.615750 39 H 13.389765 12.559902 11.557549 5.802832 3.480383 40 H 12.608339 11.157225 10.540024 4.842509 3.482135 41 H 10.147181 8.751509 8.101625 2.464064 5.634365 42 H 4.201966 2.490257 2.046707 4.749173 11.940152 43 H 3.999987 3.233994 2.078059 4.614791 11.876259 11 12 13 14 15 11 C 0.000000 12 C 2.086302 0.000000 13 C 3.457822 2.513527 0.000000 14 C 4.249316 3.198099 1.546058 0.000000 15 C 3.984392 3.592716 2.540541 1.555450 0.000000 16 C 4.083744 3.710604 3.553096 2.554345 1.394119 17 C 4.488237 4.664467 4.680034 3.816009 2.384445 18 C 4.850730 5.427908 5.060118 4.341014 2.785930 19 C 4.742324 5.334984 4.411231 3.854903 2.432411 20 C 4.281803 4.464430 3.141702 2.575139 1.390686 21 C 5.592752 4.604310 2.498480 1.472395 2.423940 22 C 6.772246 5.504882 3.566217 2.556332 3.606182 23 C 8.789712 7.190339 5.611965 4.707704 5.822699 24 C 8.970275 7.610374 5.671147 4.773194 5.744758 25 C 10.326691 9.035879 6.991639 6.141017 7.019166 26 C 11.443234 10.009045 8.099793 7.267276 8.221275 27 C 12.701995 11.329764 9.335802 8.525281 9.415780 28 C 12.950026 11.760100 9.600463 8.810109 9.569257 29 C 11.980890 10.950905 8.691982 7.913380 8.564635 30 C 10.642049 9.581211 7.353149 6.543258 7.236698 31 C 14.319843 13.167675 10.972718 10.203514 10.922175 32 H 1.077324 3.125943 4.441398 5.199489 4.728986 33 H 3.142865 1.075931 2.840910 3.309363 3.996099 34 H 4.284077 3.496584 3.790877 2.785615 2.174718 35 H 5.603726 6.361653 6.128881 5.422833 3.867411 36 H 5.843215 5.198135 2.903646 2.186852 2.666183 37 H 9.628774 7.918424 6.519432 5.651390 6.782702 38 H 11.427049 9.848320 8.133507 7.308183 8.354323 39 H 13.574241 12.116881 10.209322 9.407674 10.342724 40 H 12.360239 11.484809 9.149000 8.409017 8.938066 41 H 9.927428 9.031005 6.726697 5.937399 6.505629 42 H 3.739332 3.331291 1.083209 2.176045 2.844702 43 H 4.119772 2.786530 1.087933 2.150330 3.469385 16 17 18 19 20 16 C 0.000000 17 C 1.382787 0.000000 18 C 2.428380 1.391928 0.000000 19 C 2.812749 2.399388 1.384775 0.000000 20 C 2.388976 2.706852 2.354096 1.365908 0.000000 21 C 3.548753 4.675760 4.972327 4.270868 2.989811 22 C 4.492826 5.662414 6.079245 5.486591 4.280665 23 C 6.427356 7.624202 8.218869 7.784862 6.639316 24 C 6.542012 7.629964 7.994102 7.389986 6.288208 25 C 7.846854 8.847294 9.093449 8.426337 7.403457 26 C 8.960571 9.999672 10.340028 9.742114 8.708102 27 C 10.184883 11.161880 11.412634 10.769228 9.792642 28 C 10.424048 11.298958 11.380415 10.642249 9.750173 29 C 9.490442 10.299140 10.265879 9.456671 8.609604 30 C 8.167434 9.032136 9.065626 8.276273 7.360275 31 C 11.782884 12.610498 12.631598 11.872655 11.033678 32 H 4.731267 4.851580 5.044971 5.012293 4.814713 33 H 4.037348 5.144506 6.066285 6.030332 5.070510 34 H 1.079277 2.126792 3.392366 3.890530 3.387774 35 H 3.385207 2.127090 1.086078 2.172486 3.360356 36 H 3.947818 4.854391 4.841803 3.900602 2.687107 37 H 7.283377 8.487661 9.160655 8.796685 7.664796 38 H 8.998486 10.106688 10.584083 10.075580 8.996698 39 H 11.061170 12.063429 12.374641 11.773592 10.784432 40 H 9.908012 10.618484 10.446227 9.572043 8.818815 41 H 7.506388 8.300745 8.220758 7.358377 6.484593 42 H 4.061628 5.005755 5.090135 4.187337 2.944679 43 H 4.396427 5.620195 6.098053 5.470762 4.169823 21 22 23 24 25 21 C 0.000000 22 C 1.376742 0.000000 23 C 3.775628 2.414065 0.000000 24 C 3.515659 2.218200 1.403564 0.000000 25 C 4.792761 3.598272 2.551292 1.467542 0.000000 26 C 6.004037 4.715990 3.012209 2.499761 1.397099 27 C 7.200448 5.971188 4.393544 3.765289 2.413239 28 C 7.394826 6.315420 5.203767 4.250498 2.783177 29 C 6.456365 5.538040 4.959928 3.745494 2.413812 30 C 5.093468 4.157685 3.788432 2.470686 1.398089 31 C 8.773457 7.727963 6.606372 5.678471 4.211174 32 H 6.503331 7.733452 9.810578 9.940290 11.273687 33 H 4.633107 5.291027 6.669623 7.266737 8.715736 34 H 3.878432 4.598836 6.238240 6.582172 7.949724 35 H 6.009187 7.077291 9.167540 8.912120 9.952888 36 H 1.080693 2.083221 4.441948 3.854544 4.912753 37 H 4.819044 3.473505 1.077467 2.232044 2.933049 38 H 6.182422 4.826391 2.704441 2.736100 2.159452 39 H 8.131166 6.855721 5.044623 4.638399 3.393182 40 H 6.938139 6.179466 5.902225 4.610690 3.394470 41 H 4.467330 3.771856 4.061040 2.659448 2.142570 42 H 2.684837 3.866195 6.052061 5.870117 7.065598 43 H 2.813348 3.527246 5.233279 5.433479 6.755274 26 27 28 29 30 26 C 0.000000 27 C 1.382377 0.000000 28 C 2.403228 1.397355 0.000000 29 C 2.786170 2.424259 1.398234 0.000000 30 C 2.413160 2.784994 2.402376 1.381201 0.000000 31 C 3.707843 2.444822 1.427997 2.446433 3.707565 32 H 12.424127 13.663890 13.858837 12.843369 11.521000 33 H 9.575808 10.926661 11.474293 10.774702 9.403948 34 H 8.948214 10.227037 10.605895 9.785646 8.443599 35 H 11.196446 12.225083 12.140853 11.009037 9.861636 36 H 6.233957 7.304705 7.294322 6.207924 4.911095 37 H 2.874257 4.204219 5.249051 5.290397 4.304843 38 H 1.080146 2.124195 3.375645 3.866223 3.399118 39 H 2.140978 1.079794 2.151379 3.401829 3.864771 40 H 3.866127 3.401601 2.151913 1.079978 2.140995 41 H 3.387635 3.864586 3.385308 2.139525 1.079668 42 H 8.257125 9.407772 9.524890 8.517669 7.232734 43 H 7.749010 9.003817 9.373962 8.577157 7.252302 31 32 33 34 35 31 C 0.000000 32 H 15.212802 0.000000 33 H 12.893924 4.154614 0.000000 34 H 11.991095 5.011449 3.573080 0.000000 35 H 13.349985 5.630911 7.021852 4.248401 0.000000 36 H 8.610735 6.653921 5.401517 4.512084 5.827756 37 H 6.579024 10.667093 7.292559 6.985790 10.094271 38 H 4.567003 12.441725 9.310164 8.857585 11.468039 39 H 2.665398 14.556937 11.648132 11.035264 13.188708 40 H 2.667061 13.169134 11.395929 10.302821 11.132039 41 H 4.582957 10.758630 8.964121 7.896365 9.002535 42 H 10.848187 4.578887 3.826523 4.526404 6.123851 43 H 10.750089 5.144366 2.779195 4.439018 7.173759 36 37 38 39 40 36 H 0.000000 37 H 5.516554 0.000000 38 H 6.583818 2.202590 0.000000 39 H 8.301145 4.644656 2.446317 0.000000 40 H 6.533170 6.311853 4.946146 4.292245 0.000000 41 H 4.106814 4.786927 4.288590 4.944376 2.472266 42 H 2.671053 7.021185 8.419285 10.332964 8.862566 43 H 3.371666 6.052971 7.692961 9.815974 9.115850 41 42 43 41 H 0.000000 42 H 6.504908 0.000000 43 H 6.749637 1.779621 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354820 0.0584376 0.0556267 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0539168986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0187281967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.001659 -0.000854 0.000246 Rot= 1.000000 0.000012 -0.000004 -0.000067 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3052. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3187 991. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1986 753. Error on total polarization charges = 0.01008 SCF Done: E(RPW6B95D3) = -1756.80634896 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027578 0.000019750 -0.000026776 2 9 -0.000020267 -0.000004713 -0.000013669 3 9 -0.000005373 -0.000034020 -0.000008268 4 8 0.000030371 0.000027595 -0.000023653 5 1 -0.000022842 -0.000006271 0.000024815 6 7 0.000044018 -0.000002637 -0.000007303 7 7 0.000050436 0.000018980 0.000014753 8 7 0.000014470 0.000013748 -0.000008779 9 7 -0.000022995 0.000020109 0.000026194 10 7 0.000061604 0.000004284 -0.000001432 11 6 -0.000076928 -0.000024149 0.000010610 12 6 -0.000025815 -0.000001460 0.000000420 13 6 0.000009288 0.000033160 -0.000012009 14 6 -0.000097484 -0.000093279 0.000056853 15 6 0.000013390 0.000088300 -0.000022758 16 6 -0.000005234 -0.000036142 -0.000017174 17 6 0.000022636 0.000044182 0.000031785 18 6 -0.000022695 -0.000036602 -0.000017051 19 6 -0.000018053 0.000019744 -0.000029322 20 6 0.000051873 -0.000039589 0.000070358 21 6 0.000043378 0.000010986 -0.000032032 22 6 0.000039062 -0.000051254 -0.000008227 23 6 0.000028818 -0.000022845 0.000018043 24 6 -0.000013906 0.000023875 -0.000016549 25 6 0.000006073 0.000002993 -0.000004197 26 6 -0.000014074 0.000005083 0.000012016 27 6 0.000012099 0.000000423 -0.000014003 28 6 0.000052520 0.000005352 -0.000003282 29 6 0.000009898 -0.000011421 0.000003574 30 6 0.000001967 0.000006668 0.000002245 31 6 -0.000108690 -0.000011585 0.000003412 32 1 0.000000229 -0.000000665 -0.000000326 33 1 -0.000000392 -0.000005609 -0.000004970 34 1 -0.000007601 0.000006369 -0.000010403 35 1 0.000003089 0.000013120 -0.000004861 36 1 -0.000006716 0.000012297 0.000003213 37 1 0.000003972 -0.000003206 -0.000001452 38 1 -0.000003017 -0.000005369 -0.000001997 39 1 0.000002677 -0.000004359 0.000005019 40 1 0.000004689 0.000004692 0.000002796 41 1 0.000001208 0.000000540 0.000001553 42 1 -0.000005791 0.000021254 0.000004230 43 1 -0.000002316 -0.000008330 -0.000001394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108690 RMS 0.000028118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097691 RMS 0.000015820 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 DE= -3.17D-07 DEPred=-4.26D-07 R= 7.45D-01 Trust test= 7.45D-01 RLast= 8.97D-03 DXMaxT set to 1.55D-01 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00270 0.00470 0.00977 0.01207 0.01235 Eigenvalues --- 0.01372 0.01474 0.01609 0.01694 0.01834 Eigenvalues --- 0.01845 0.01886 0.02052 0.02088 0.02114 Eigenvalues --- 0.02126 0.02147 0.02180 0.02188 0.02192 Eigenvalues --- 0.02214 0.02224 0.02226 0.02251 0.02258 Eigenvalues --- 0.02259 0.02263 0.02294 0.02356 0.02383 Eigenvalues --- 0.02494 0.02528 0.02545 0.02755 0.03269 Eigenvalues --- 0.04124 0.05356 0.05531 0.06125 0.07481 Eigenvalues --- 0.08258 0.08427 0.09322 0.11948 0.12728 Eigenvalues --- 0.15837 0.15890 0.15995 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16022 0.16067 0.16128 Eigenvalues --- 0.16138 0.17162 0.18570 0.22004 0.22065 Eigenvalues --- 0.22960 0.23049 0.23534 0.23660 0.23739 Eigenvalues --- 0.23773 0.24022 0.24779 0.24960 0.25020 Eigenvalues --- 0.25087 0.25101 0.25689 0.25868 0.26473 Eigenvalues --- 0.27400 0.28300 0.30155 0.33334 0.34819 Eigenvalues --- 0.34866 0.35087 0.35456 0.35597 0.35797 Eigenvalues --- 0.35877 0.35913 0.35947 0.36005 0.36066 Eigenvalues --- 0.36301 0.36360 0.36609 0.37186 0.37872 Eigenvalues --- 0.40445 0.41318 0.42182 0.42654 0.42957 Eigenvalues --- 0.43368 0.44267 0.45198 0.46128 0.46290 Eigenvalues --- 0.46949 0.47198 0.47328 0.47542 0.49036 Eigenvalues --- 0.49354 0.50398 0.52080 0.52473 0.53074 Eigenvalues --- 0.54168 0.54372 0.54974 0.56566 0.57034 Eigenvalues --- 0.60710 0.67356 1.28868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.34152752D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85213 0.78029 -0.42735 -0.23249 0.03120 RFO-DIIS coefs: -0.00483 -0.00612 0.00719 Iteration 1 RMS(Cart)= 0.00137639 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33876 -0.00002 -0.00000 -0.00005 -0.00005 3.33871 R2 3.16934 0.00001 -0.00006 -0.00001 -0.00007 3.16927 R3 2.54909 0.00002 -0.00002 0.00006 0.00005 2.54913 R4 2.60267 -0.00003 -0.00002 0.00001 -0.00000 2.60266 R5 1.82358 0.00002 -0.00006 0.00006 -0.00000 1.82357 R6 2.66066 -0.00002 0.00018 -0.00012 0.00006 2.66072 R7 2.56484 -0.00001 0.00003 -0.00001 0.00002 2.56486 R8 2.49027 -0.00001 0.00006 -0.00004 0.00002 2.49029 R9 2.55377 -0.00001 0.00004 -0.00004 -0.00000 2.55376 R10 2.48890 0.00001 -0.00001 0.00000 -0.00001 2.48890 R11 2.53974 0.00001 -0.00003 0.00002 -0.00001 2.53973 R12 2.71945 -0.00001 0.00005 -0.00005 0.00000 2.71945 R13 2.53306 0.00003 0.00001 0.00004 0.00005 2.53311 R14 2.51897 -0.00001 0.00005 -0.00008 -0.00003 2.51894 R15 2.19015 -0.00002 0.00002 -0.00002 -0.00000 2.19015 R16 2.03585 -0.00000 0.00001 -0.00001 0.00000 2.03585 R17 2.03322 0.00000 -0.00002 0.00003 0.00000 2.03322 R18 2.92163 0.00003 0.00008 0.00006 0.00014 2.92176 R19 2.04697 0.00002 -0.00000 0.00004 0.00003 2.04700 R20 2.05589 0.00000 -0.00002 0.00002 0.00000 2.05590 R21 2.93938 0.00001 -0.00022 0.00013 -0.00009 2.93928 R22 2.78242 -0.00004 -0.00003 -0.00000 -0.00004 2.78239 R23 2.63450 0.00003 -0.00013 0.00012 -0.00000 2.63450 R24 2.62802 -0.00006 0.00001 -0.00004 -0.00004 2.62798 R25 2.61309 0.00001 0.00003 0.00000 0.00003 2.61312 R26 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R27 2.63036 -0.00002 0.00002 -0.00009 -0.00007 2.63029 R28 2.61685 0.00002 -0.00003 0.00007 0.00004 2.61689 R29 2.05239 0.00001 -0.00003 0.00004 0.00001 2.05240 R30 2.58119 0.00005 -0.00013 0.00015 0.00002 2.58121 R31 2.60167 -0.00001 -0.00007 0.00003 -0.00004 2.60163 R32 2.04221 0.00001 -0.00001 0.00003 0.00001 2.04222 R33 2.65235 0.00003 -0.00002 0.00009 0.00007 2.65242 R34 2.03612 0.00000 -0.00000 0.00001 0.00001 2.03613 R35 2.77325 0.00000 0.00001 -0.00003 -0.00002 2.77323 R36 2.64013 0.00000 0.00000 -0.00001 -0.00000 2.64013 R37 2.64201 0.00001 -0.00002 0.00001 -0.00001 2.64200 R38 2.61231 -0.00001 0.00004 -0.00003 0.00001 2.61233 R39 2.04118 0.00000 -0.00003 0.00003 0.00000 2.04118 R40 2.64062 -0.00000 -0.00001 -0.00001 -0.00001 2.64060 R41 2.04051 0.00001 -0.00002 0.00002 0.00000 2.04052 R42 2.64228 -0.00000 0.00001 -0.00002 -0.00000 2.64228 R43 2.69852 0.00001 -0.00003 0.00005 0.00002 2.69854 R44 2.61009 -0.00000 0.00001 0.00000 0.00001 2.61010 R45 2.04086 0.00001 -0.00002 0.00002 -0.00000 2.04086 R46 2.04028 -0.00000 -0.00001 0.00001 0.00000 2.04028 A1 1.55280 -0.00000 0.00002 -0.00002 0.00000 1.55280 A2 1.90697 0.00000 -0.00010 0.00006 -0.00004 1.90693 A3 1.78888 -0.00001 0.00008 -0.00010 -0.00003 1.78885 A4 1.78511 -0.00002 0.00019 -0.00023 -0.00003 1.78508 A5 1.91586 0.00001 -0.00013 0.00016 0.00003 1.91589 A6 2.10713 0.00000 0.00005 -0.00006 -0.00001 2.10712 A7 2.25358 -0.00001 0.00006 -0.00012 -0.00006 2.25352 A8 1.95722 -0.00001 0.00006 -0.00007 -0.00001 1.95721 A9 2.01032 0.00002 -0.00017 0.00021 0.00004 2.01035 A10 2.15092 -0.00001 0.00006 -0.00009 -0.00003 2.15088 A11 2.12193 -0.00001 0.00012 -0.00012 -0.00000 2.12192 A12 1.92449 -0.00000 0.00003 -0.00004 -0.00001 1.92448 A13 2.21969 -0.00001 0.00005 -0.00005 -0.00000 2.21969 A14 2.13900 0.00001 -0.00008 0.00009 0.00001 2.13901 A15 1.92998 0.00001 0.00002 -0.00003 -0.00001 1.92997 A16 1.87867 0.00000 -0.00011 0.00013 0.00001 1.87868 A17 1.91744 -0.00001 0.00013 -0.00016 -0.00003 1.91741 A18 1.92813 -0.00001 -0.00003 0.00001 -0.00002 1.92811 A19 1.88824 -0.00000 0.00008 -0.00004 0.00004 1.88827 A20 1.92167 0.00001 -0.00008 0.00008 0.00000 1.92167 A21 1.83133 0.00003 -0.00001 0.00001 0.00000 1.83133 A22 1.95239 0.00001 0.00007 0.00003 0.00010 1.95249 A23 1.95656 0.00000 -0.00056 0.00049 -0.00006 1.95650 A24 1.91978 -0.00003 -0.00015 -0.00010 -0.00025 1.91953 A25 1.94971 -0.00004 0.00002 -0.00034 -0.00032 1.94939 A26 1.85586 0.00003 0.00061 -0.00011 0.00050 1.85636 A27 2.09259 0.00005 0.00005 -0.00001 0.00005 2.09263 A28 2.12531 -0.00007 -0.00004 -0.00000 -0.00004 2.12527 A29 2.06218 0.00002 -0.00003 0.00002 -0.00002 2.06217 A30 2.06533 -0.00002 0.00010 -0.00008 0.00002 2.06535 A31 2.13965 0.00002 -0.00016 0.00013 -0.00003 2.13962 A32 2.07665 -0.00000 0.00007 -0.00005 0.00002 2.07667 A33 2.06174 -0.00000 -0.00003 0.00002 -0.00001 2.06172 A34 2.08891 -0.00001 0.00012 -0.00010 0.00002 2.08893 A35 2.13162 0.00001 -0.00009 0.00009 -0.00000 2.13162 A36 2.08677 -0.00001 -0.00006 0.00005 -0.00001 2.08676 A37 2.05501 0.00001 -0.00001 0.00002 0.00001 2.05503 A38 2.14054 -0.00000 0.00007 -0.00007 -0.00000 2.14054 A39 2.05425 -0.00000 0.00012 -0.00011 0.00000 2.05425 A40 2.03438 -0.00003 -0.00001 -0.00001 -0.00002 2.03436 A41 2.08606 0.00004 0.00007 -0.00006 0.00001 2.08607 A42 2.16182 -0.00001 -0.00006 0.00007 0.00000 2.16183 A43 2.22636 -0.00002 -0.00021 0.00019 -0.00002 2.22634 A44 2.04263 0.00001 0.00013 -0.00006 0.00008 2.04271 A45 2.01416 0.00000 0.00008 -0.00013 -0.00006 2.01410 A46 1.96821 0.00001 -0.00006 0.00007 0.00001 1.96822 A47 2.19328 -0.00000 -0.00006 0.00013 0.00007 2.19335 A48 2.12035 -0.00001 0.00012 -0.00019 -0.00007 2.12028 A49 1.95318 -0.00000 0.00005 -0.00002 0.00003 1.95321 A50 2.10058 -0.00000 -0.00004 0.00000 -0.00004 2.10054 A51 2.22940 0.00001 -0.00000 0.00002 0.00002 2.22942 A52 1.99334 0.00000 -0.00008 0.00005 -0.00003 1.99331 A53 2.10144 -0.00000 0.00002 -0.00003 -0.00001 2.10143 A54 2.18835 -0.00000 0.00006 -0.00001 0.00004 2.18840 A55 2.12077 -0.00001 0.00004 -0.00005 -0.00001 2.12076 A56 2.07876 0.00001 -0.00003 0.00003 0.00000 2.07877 A57 2.08365 -0.00000 -0.00001 0.00001 0.00001 2.08366 A58 2.10325 0.00000 0.00000 -0.00001 -0.00001 2.10325 A59 2.10805 -0.00000 0.00002 -0.00001 0.00001 2.10807 A60 2.07186 -0.00000 -0.00003 0.00002 -0.00001 2.07186 A61 2.08851 0.00000 -0.00001 0.00001 -0.00000 2.08851 A62 2.09989 -0.00000 -0.00000 -0.00001 -0.00001 2.09988 A63 2.09479 -0.00000 0.00001 -0.00000 0.00001 2.09479 A64 2.09899 0.00000 0.00001 -0.00000 0.00001 2.09900 A65 2.09149 -0.00000 -0.00001 0.00001 0.00000 2.09149 A66 2.09270 0.00000 0.00000 -0.00001 -0.00001 2.09269 A67 2.08765 0.00000 -0.00002 0.00001 -0.00001 2.08764 A68 2.09411 -0.00000 0.00002 -0.00001 0.00001 2.09412 A69 2.10142 -0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10431 -0.00000 0.00002 -0.00002 0.00000 2.10431 A71 2.07946 0.00000 0.00000 0.00002 0.00002 2.07948 A72 2.09941 0.00000 -0.00002 0.00000 -0.00002 2.09939 A73 3.14179 0.00001 -0.00004 0.00011 0.00008 3.14187 A74 3.13975 0.00010 0.00085 0.00095 0.00180 3.14155 D1 -0.00545 -0.00002 0.00019 -0.00051 -0.00032 -0.00577 D2 3.08066 -0.00001 0.00030 -0.00033 -0.00003 3.08063 D3 0.00161 0.00002 -0.00025 0.00056 0.00031 0.00192 D4 3.13639 0.00001 -0.00006 0.00022 0.00015 3.13654 D5 -2.84615 -0.00002 0.00073 -0.00072 0.00001 -2.84614 D6 -0.76522 -0.00004 0.00058 -0.00082 -0.00023 -0.76545 D7 1.31767 0.00001 0.00103 -0.00060 0.00043 1.31811 D8 0.00275 0.00003 0.00028 0.00006 0.00034 0.00308 D9 3.13680 -0.00000 -0.00000 -0.00004 -0.00004 3.13676 D10 -0.01102 -0.00002 -0.00010 -0.00011 -0.00021 -0.01123 D11 3.13343 -0.00001 -0.00004 -0.00004 -0.00008 3.13335 D12 -0.01298 0.00002 0.00025 -0.00009 0.00016 -0.01281 D13 -3.04197 0.00002 0.00035 0.00010 0.00045 -3.04153 D14 0.00633 -0.00003 -0.00033 0.00002 -0.00031 0.00602 D15 -3.12786 0.00000 -0.00006 0.00011 0.00006 -3.12781 D16 0.01588 0.00000 -0.00010 0.00013 0.00003 0.01592 D17 -3.12841 -0.00001 -0.00015 0.00007 -0.00009 -3.12849 D18 3.03266 -0.00000 -0.00021 -0.00007 -0.00028 3.03238 D19 -0.11163 -0.00001 -0.00027 -0.00013 -0.00040 -0.11203 D20 1.75989 -0.00000 -0.00029 0.00011 -0.00018 1.75971 D21 -0.34777 0.00000 -0.00019 0.00003 -0.00017 -0.34794 D22 -2.44026 -0.00000 -0.00010 -0.00006 -0.00016 -2.44042 D23 -1.24498 -0.00000 -0.00016 0.00031 0.00015 -1.24483 D24 2.93054 0.00000 -0.00006 0.00023 0.00017 2.93071 D25 0.83805 -0.00000 0.00003 0.00015 0.00018 0.83822 D26 0.00792 0.00001 -0.00008 0.00031 0.00023 0.00815 D27 -3.08082 0.00000 -0.00017 0.00012 -0.00005 -3.08087 D28 -0.00678 0.00000 -0.00012 0.00013 0.00001 -0.00677 D29 -3.13843 -0.00000 -0.00008 -0.00006 -0.00014 -3.13858 D30 1.21203 0.00000 -0.00006 -0.00018 -0.00024 1.21179 D31 -0.89063 -0.00001 -0.00006 -0.00017 -0.00023 -0.89086 D32 -2.94731 -0.00000 -0.00073 0.00024 -0.00050 -2.94780 D33 -2.99320 0.00001 -0.00021 -0.00003 -0.00024 -2.99344 D34 1.18733 -0.00001 -0.00021 -0.00002 -0.00023 1.18710 D35 -0.86935 0.00000 -0.00088 0.00039 -0.00049 -0.86984 D36 -0.88855 0.00000 -0.00028 0.00006 -0.00022 -0.88877 D37 -2.99121 -0.00001 -0.00028 0.00006 -0.00021 -2.99142 D38 1.23530 0.00000 -0.00095 0.00047 -0.00048 1.23482 D39 -0.06867 0.00000 -0.00040 0.00007 -0.00033 -0.06901 D40 -3.12405 0.00001 -0.00016 -0.00005 -0.00021 -3.12426 D41 1.95926 0.00002 -0.00047 0.00004 -0.00043 1.95883 D42 -1.09611 0.00003 -0.00022 -0.00008 -0.00030 -1.09642 D43 -2.20998 -0.00003 -0.00017 -0.00049 -0.00065 -2.21064 D44 1.01783 -0.00002 0.00008 -0.00061 -0.00053 1.01730 D45 0.10397 -0.00001 0.00044 0.00012 0.00055 0.10452 D46 -3.02766 -0.00001 0.00025 0.00002 0.00027 -3.02739 D47 -1.94590 -0.00002 0.00081 -0.00000 0.00081 -1.94509 D48 1.20566 -0.00002 0.00062 -0.00009 0.00052 1.20618 D49 2.24265 0.00003 0.00060 0.00038 0.00097 2.24363 D50 -0.88898 0.00003 0.00041 0.00029 0.00069 -0.88829 D51 -3.08706 0.00000 0.00004 -0.00002 0.00001 -3.08705 D52 -0.00619 0.00000 0.00020 -0.00002 0.00018 -0.00601 D53 -0.02860 -0.00000 -0.00020 0.00009 -0.00011 -0.02870 D54 3.05228 -0.00000 -0.00004 0.00009 0.00006 3.05234 D55 0.04056 0.00000 0.00012 -0.00013 -0.00002 0.04054 D56 3.13570 -0.00001 0.00015 -0.00022 -0.00007 3.13563 D57 -3.01626 0.00000 0.00035 -0.00025 0.00010 -3.01616 D58 0.07888 -0.00000 0.00038 -0.00034 0.00005 0.07893 D59 3.13580 0.00000 0.00014 -0.00019 -0.00006 3.13575 D60 -0.05219 0.00000 -0.00004 0.00018 0.00014 -0.05205 D61 0.05269 0.00000 -0.00002 -0.00020 -0.00022 0.05247 D62 -3.13530 0.00000 -0.00019 0.00017 -0.00002 -3.13532 D63 -3.10119 -0.00000 -0.00006 0.00015 0.00009 -3.10110 D64 0.08385 -0.00000 -0.00006 -0.00004 -0.00010 0.08375 D65 0.08750 -0.00000 0.00012 -0.00023 -0.00010 0.08740 D66 -3.01064 -0.00001 0.00012 -0.00042 -0.00030 -3.01094 D67 -0.03831 -0.00000 0.00004 -0.00000 0.00004 -0.03827 D68 3.05762 0.00000 0.00004 0.00020 0.00024 3.05786 D69 3.04932 -0.00000 -0.00027 0.00020 -0.00007 3.04925 D70 -0.04453 0.00001 -0.00030 0.00029 -0.00001 -0.04454 D71 0.08645 -0.00001 -0.00093 0.00013 -0.00080 0.08566 D72 -3.11513 0.00000 -0.00082 0.00034 -0.00048 -3.11561 D73 -3.06496 -0.00001 -0.00074 0.00023 -0.00052 -3.06548 D74 0.01664 0.00000 -0.00063 0.00043 -0.00020 0.01643 D75 0.00255 -0.00001 0.00027 -0.00053 -0.00026 0.00229 D76 3.13363 -0.00001 0.00023 -0.00033 -0.00010 3.13354 D77 -3.13161 -0.00000 0.00007 -0.00015 -0.00009 -3.13170 D78 -0.00053 0.00000 0.00003 0.00005 0.00008 -0.00045 D79 -3.07511 -0.00001 -0.00074 -0.00032 -0.00106 -3.07618 D80 0.06717 -0.00001 -0.00076 -0.00030 -0.00105 0.06612 D81 0.07759 -0.00001 -0.00070 -0.00053 -0.00123 0.07636 D82 -3.06331 -0.00001 -0.00071 -0.00051 -0.00122 -3.06453 D83 -3.13852 -0.00000 -0.00002 -0.00000 -0.00002 -3.13854 D84 0.00861 -0.00000 -0.00008 -0.00003 -0.00011 0.00850 D85 0.00239 -0.00000 -0.00000 -0.00003 -0.00003 0.00235 D86 -3.13367 -0.00000 -0.00006 -0.00006 -0.00012 -3.13379 D87 3.13870 0.00000 0.00001 0.00001 0.00002 3.13872 D88 -0.00136 0.00000 0.00002 -0.00001 0.00001 -0.00135 D89 -0.00222 0.00000 -0.00000 0.00004 0.00003 -0.00219 D90 3.14091 0.00000 0.00000 0.00001 0.00002 3.14093 D91 -0.00080 0.00000 0.00001 0.00002 0.00003 -0.00077 D92 -3.14077 -0.00000 -0.00002 -0.00001 -0.00002 -3.14079 D93 3.13537 0.00000 0.00007 0.00005 0.00012 3.13549 D94 -0.00460 0.00000 0.00004 0.00002 0.00006 -0.00454 D95 -0.00097 -0.00000 -0.00002 -0.00002 -0.00004 -0.00101 D96 3.14109 -0.00001 -0.00004 -0.00006 -0.00009 3.14100 D97 3.13900 -0.00000 0.00001 0.00001 0.00002 3.13902 D98 -0.00212 -0.00000 -0.00001 -0.00003 -0.00004 -0.00216 D99 0.00113 0.00000 0.00001 0.00002 0.00004 0.00117 D100 -3.14127 0.00000 0.00002 -0.00000 0.00002 -3.14125 D101 -3.14093 0.00001 0.00003 0.00006 0.00009 -3.14084 D102 -0.00015 0.00000 0.00004 0.00004 0.00007 -0.00008 D103 0.00048 -0.00000 0.00000 -0.00003 -0.00003 0.00044 D104 3.14051 -0.00000 -0.00001 -0.00001 -0.00002 3.14049 D105 -3.14030 0.00000 -0.00001 -0.00001 -0.00002 -3.14032 D106 -0.00026 0.00000 -0.00002 0.00002 -0.00000 -0.00026 Item Value Threshold Converged? Maximum Force 0.000098 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.005859 0.000006 NO RMS Displacement 0.001376 0.000004 NO Predicted change in Energy=-2.798072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228090 5.344100 7.760789 2 9 0 -0.193761 7.368998 1.410833 3 9 0 2.993443 10.100733 4.850272 4 8 0 2.752723 5.899363 5.089403 5 1 0 1.809582 5.709357 5.014600 6 7 0 4.878624 6.221055 1.534807 7 7 0 4.824378 8.229292 2.565469 8 7 0 4.703192 7.227954 3.464857 9 7 0 1.899959 7.717340 8.766600 10 7 0 -0.128081 9.168440 15.927321 11 6 0 4.930571 7.573146 1.428430 12 6 0 4.725984 6.042776 2.831543 13 6 0 4.436874 7.512112 4.850230 14 6 0 2.940710 7.292289 5.172242 15 6 0 2.058020 8.058107 4.145767 16 6 0 1.276777 7.348338 3.235026 17 6 0 0.555341 8.060269 2.294371 18 6 0 0.539797 9.451881 2.271225 19 6 0 1.346395 10.158825 3.147180 20 6 0 2.096909 9.443953 4.036797 21 6 0 2.586383 7.821063 6.499924 22 6 0 2.228988 7.105277 7.620318 23 6 0 1.790693 5.503112 9.372023 24 6 0 1.658457 6.848799 9.748494 25 6 0 1.278106 7.324260 11.083752 26 6 0 1.095002 6.439337 12.149238 27 6 0 0.733135 6.909600 13.397792 28 6 0 0.550437 8.280991 13.593971 29 6 0 0.733355 9.174943 12.534515 30 6 0 1.094724 8.694694 11.290929 31 6 0 0.175917 8.770695 14.882042 32 1 0 5.056754 8.087209 0.490109 33 1 0 4.632048 5.106050 3.352458 34 1 0 1.257405 6.269730 3.202350 35 1 0 -0.145627 9.938491 1.583488 36 1 0 2.596296 8.895064 6.619645 37 1 0 1.639326 4.629239 9.983890 38 1 0 1.237711 5.376948 12.016274 39 1 0 0.593162 6.222940 14.219292 40 1 0 0.591257 10.233992 12.691273 41 1 0 1.237843 9.375150 10.464987 42 1 0 4.716489 8.542430 5.033641 43 1 0 5.021611 6.847663 5.482834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091369 0.000000 3 F 5.628716 5.426821 0.000000 4 O 2.778464 4.936950 4.215050 0.000000 5 H 2.801807 4.444651 4.551123 0.964994 0.000000 6 N 6.823286 5.202137 5.440415 4.154286 4.667956 7 N 6.485090 5.220633 3.474901 4.011305 4.630044 8 N 5.303779 5.312161 3.618767 2.865071 3.616741 9 N 2.598383 7.655868 4.713162 4.189753 4.256486 10 N 9.320374 14.627738 11.546173 11.681026 11.610654 11 C 7.236769 5.128427 4.674416 4.576822 5.106359 12 C 5.570017 5.289723 4.852214 3.002042 3.658184 13 C 4.248571 5.769983 2.963857 2.344041 3.190549 14 C 3.317205 4.896834 2.827332 1.407993 1.951916 15 C 4.523621 3.609051 2.354499 2.456265 2.516589 16 C 5.040288 2.343200 3.623761 2.777888 2.477302 17 C 6.329091 1.348943 4.079273 4.160554 3.807828 18 C 7.061127 2.369975 3.618408 5.045746 4.810919 19 C 6.726393 3.629065 2.369951 4.888048 4.847636 20 C 5.540228 4.055650 1.377270 3.755289 3.871158 21 C 2.802410 5.816563 2.843229 2.389596 2.696092 22 C 1.766770 6.670604 4.150940 2.852027 2.985676 23 C 1.677103 8.414281 6.559799 4.407193 4.362343 24 C 2.557258 8.556746 6.029083 4.879137 4.871439 25 C 3.983163 9.784362 7.036154 6.335380 6.302776 26 C 4.662822 10.855345 8.383604 7.271924 7.207396 27 C 6.038335 12.031515 9.399597 8.609800 8.536817 28 C 6.742838 12.239870 9.259159 9.102192 9.044577 29 C 6.300639 11.307399 8.063044 8.380750 8.349711 30 C 4.997288 10.051565 6.860331 7.001554 6.986814 31 C 8.164877 13.548981 10.504469 10.525220 10.459784 32 H 8.269751 5.378798 5.227098 5.590057 6.055520 33 H 5.026834 5.672678 5.465833 2.679213 3.330617 34 H 4.751672 2.554175 4.517307 2.436004 1.975643 35 H 8.056179 2.575736 4.533427 6.083291 5.786272 36 H 3.747950 6.102870 2.177624 3.367542 3.652919 37 H 2.408287 9.184976 7.623970 5.177728 5.088171 38 H 4.369334 10.885438 8.760613 7.109833 7.032850 39 H 6.719941 12.883684 10.420037 9.387400 9.298914 40 H 7.134419 11.665023 8.201802 9.013843 8.993772 41 H 4.954053 9.383594 5.927363 6.578211 6.593303 42 H 4.884545 6.213875 2.330412 3.293219 4.059160 43 H 3.905578 6.637250 3.885365 2.490364 3.439784 6 7 8 9 10 6 N 0.000000 7 N 2.257925 0.000000 8 N 2.183967 1.351393 0.000000 9 N 7.963049 6.875198 6.017150 0.000000 10 N 15.520910 14.281034 13.506284 7.582517 0.000000 11 C 1.357264 1.317067 2.077955 7.940664 15.438679 12 C 1.317803 2.204843 1.343969 6.783472 14.311923 13 C 3.585248 2.425827 1.439073 4.670761 12.094800 14 C 4.258401 3.349842 2.454719 3.766065 11.340598 15 C 4.260009 3.190514 2.854772 4.636077 12.033990 16 C 4.139422 3.716162 3.436224 5.578784 12.898867 17 C 4.759246 4.280974 4.389471 6.619316 13.694979 18 C 5.459484 4.465304 4.868723 6.859196 13.675356 19 C 5.530138 4.019683 4.467551 6.151843 12.902983 20 C 4.938113 3.328557 3.468498 5.038950 12.100044 21 C 5.697963 4.544800 3.747572 2.370602 9.902503 22 C 6.695958 5.792318 4.837829 1.340464 8.877991 23 C 8.454154 7.935016 6.808255 2.298103 7.751661 24 C 8.844670 7.970236 6.992729 1.332967 6.837424 25 C 10.264654 9.271260 8.353924 2.431132 5.370152 26 C 11.270740 10.438429 9.437130 3.704522 4.818491 27 C 12.585292 11.654144 10.701678 4.843745 3.498938 28 C 12.976902 11.827810 10.997874 5.044048 2.586982 29 C 12.120325 10.817236 10.090048 4.205087 3.500464 30 C 10.752614 9.500556 8.741840 2.824156 4.818280 31 C 14.379318 13.175708 12.378546 6.440536 1.158976 32 H 2.146079 2.093157 3.116481 8.865803 16.320512 33 H 2.146600 3.226606 2.126070 6.602733 14.045961 34 H 3.987016 4.119320 3.586160 5.785268 13.124290 35 H 6.250183 5.346643 5.864947 7.791985 14.364500 36 H 6.181822 4.673750 4.143785 2.545847 9.702051 37 H 9.187705 8.839565 7.657570 3.329578 7.684559 38 H 11.127889 10.503226 9.410766 4.059112 5.615789 39 H 13.388851 12.559467 11.556828 5.802827 3.480449 40 H 12.607612 11.156613 10.539024 4.842447 3.482077 41 H 10.146512 8.750920 8.100674 2.463990 5.634322 42 H 4.202013 2.490295 2.046732 4.748536 11.938761 43 H 4.000000 3.234010 2.078039 4.613477 11.874032 11 12 13 14 15 11 C 0.000000 12 C 2.086292 0.000000 13 C 3.457771 2.513490 0.000000 14 C 4.249065 3.198024 1.546130 0.000000 15 C 3.983799 3.592600 2.540339 1.555400 0.000000 16 C 4.082223 3.710030 3.552734 2.554334 1.394117 17 C 4.486623 4.664022 4.679657 3.816008 2.384474 18 C 4.849623 5.427718 5.059761 4.340981 2.785949 19 C 4.741957 5.335084 4.410956 3.854835 2.432407 20 C 4.281722 4.464603 3.141515 2.575052 1.390667 21 C 5.592561 4.604044 2.498251 1.472376 2.424338 22 C 6.771775 5.504204 3.565622 2.556286 3.606885 23 C 8.788888 7.189232 5.611146 4.707638 5.823506 24 C 8.969664 7.609442 5.670324 4.773148 5.745662 25 C 10.326069 9.034878 6.990701 6.140947 7.020145 26 C 11.442589 10.008033 8.099041 7.267231 8.222127 27 C 12.701355 11.328718 9.334962 8.525229 9.416707 28 C 12.949403 11.759025 9.599405 8.810021 9.570322 29 C 11.980297 10.949851 8.690759 7.913272 8.565814 30 C 10.641451 9.580185 7.351943 6.543145 7.237854 31 C 14.319237 13.166594 10.971647 10.203430 10.923264 32 H 1.077325 3.125929 4.441356 5.199222 4.728328 33 H 3.142860 1.075934 2.840871 3.309362 3.996198 34 H 4.282270 3.495718 3.790520 2.785608 2.174698 35 H 5.602382 6.361354 6.128477 5.422823 3.867451 36 H 5.843375 5.198157 2.903637 2.186890 2.666517 37 H 9.627813 7.917172 6.518565 5.651318 6.783519 38 H 11.426415 9.847368 8.133004 7.308182 8.355023 39 H 13.573590 12.115837 10.208595 9.407636 10.343576 40 H 12.359667 11.483751 9.147641 8.408887 8.939326 41 H 9.926874 9.030023 6.725340 5.937274 6.506907 42 H 3.739371 3.331306 1.083226 2.176110 2.844354 43 H 4.119807 2.786501 1.087933 2.150421 3.469264 16 17 18 19 20 16 C 0.000000 17 C 1.382804 0.000000 18 C 2.428363 1.391891 0.000000 19 C 2.812722 2.399372 1.384799 0.000000 20 C 2.388945 2.706855 2.354126 1.365919 0.000000 21 C 3.549380 4.676433 4.972925 4.271253 2.990042 22 C 4.494060 5.663816 6.080519 5.487449 4.281177 23 C 6.428974 7.626159 8.220635 7.785997 6.639927 24 C 6.543736 7.632068 7.996060 7.391279 6.288922 25 C 7.848763 8.849707 9.095740 8.427847 7.404262 26 C 8.962282 10.001852 10.342089 9.743451 8.708802 27 C 10.186749 11.164301 11.414949 10.770729 9.793419 28 C 10.426177 11.301757 11.383131 10.644025 9.751084 29 C 9.492750 10.302172 10.268850 9.458642 8.610625 30 C 8.169663 9.035014 9.068425 8.278144 7.361263 31 C 11.785075 12.613411 12.634442 11.874507 11.034619 32 H 4.729559 4.849619 5.043570 5.011824 4.814606 33 H 4.037263 5.144560 6.066452 6.030605 5.070765 34 H 1.079277 2.126817 3.392351 3.890505 3.387737 35 H 3.385218 2.127070 1.086083 2.172512 3.360396 36 H 3.948309 4.854934 4.842313 3.900944 2.687335 37 H 7.285061 8.489740 9.162535 8.797883 7.665427 38 H 8.999902 10.108474 10.585752 10.076656 8.997267 39 H 11.062909 12.065693 12.376801 11.774983 10.785146 40 H 9.910476 10.621767 10.449485 9.574215 8.819926 41 H 7.508783 8.303835 8.223800 7.360451 6.485703 42 H 4.061096 5.005121 5.089480 4.186766 2.944255 43 H 4.396260 5.619989 6.097790 5.470493 4.169607 21 22 23 24 25 21 C 0.000000 22 C 1.376722 0.000000 23 C 3.775575 2.414022 0.000000 24 C 3.515615 2.218202 1.403599 0.000000 25 C 4.792690 3.598264 2.551341 1.467530 0.000000 26 C 6.004009 4.715985 3.012212 2.499743 1.397096 27 C 7.200408 5.971187 4.393570 3.765275 2.413239 28 C 7.394735 6.315408 5.203815 4.250480 2.783171 29 C 6.456237 5.538029 4.960006 3.745487 2.413813 30 C 5.093329 4.157666 3.788504 2.470674 1.398084 31 C 8.773371 7.727959 6.606429 5.678462 4.211176 32 H 6.503188 7.733067 9.809848 9.939807 11.273222 33 H 4.632773 5.290202 6.668292 7.265582 8.714487 34 H 3.879022 4.600060 6.239949 6.583932 7.951663 35 H 6.009886 7.078786 9.169689 8.914496 9.955713 36 H 1.080699 2.083170 4.441837 3.854404 4.912565 37 H 4.818991 3.473462 1.077473 2.232090 2.933141 38 H 6.182453 4.826405 2.704398 2.736092 2.159457 39 H 8.131148 6.855721 5.044626 4.638382 3.393180 40 H 6.937979 6.179450 5.902312 4.610682 3.394469 41 H 4.467154 3.771848 4.061144 2.659460 2.142578 42 H 2.684718 3.865743 6.051388 5.869393 7.064719 43 H 2.812884 3.526180 5.231867 5.432003 6.753610 26 27 28 29 30 26 C 0.000000 27 C 1.382383 0.000000 28 C 2.403226 1.397347 0.000000 29 C 2.786174 2.424257 1.398233 0.000000 30 C 2.413158 2.784992 2.402374 1.381207 0.000000 31 C 3.707852 2.444824 1.428006 2.446433 3.707570 32 H 12.423617 13.663409 13.858415 12.843001 11.520609 33 H 9.574533 10.925340 11.472942 10.773387 9.402677 34 H 8.949968 10.228946 10.608052 9.787962 8.445829 35 H 11.199032 12.228009 12.144280 11.012748 9.865086 36 H 6.233849 7.304568 7.294097 6.207622 4.910780 37 H 2.874278 4.204279 5.249158 5.290548 4.304982 38 H 1.080146 2.124197 3.375640 3.866227 3.399119 39 H 2.140980 1.079795 2.151378 3.401830 3.864769 40 H 3.866131 3.401600 2.151916 1.079977 2.141000 41 H 3.387640 3.864585 3.385300 2.139518 1.079669 42 H 8.256506 9.407033 9.523843 8.516369 7.231460 43 H 7.747640 9.002301 9.372106 8.575055 7.250236 31 32 33 34 35 31 C 0.000000 32 H 15.212411 0.000000 33 H 12.892557 4.154604 0.000000 34 H 11.993317 5.009444 3.572800 0.000000 35 H 13.353602 5.629164 7.021960 4.248414 0.000000 36 H 8.610511 6.654149 5.401428 4.512529 5.828359 37 H 6.579143 10.666220 7.291064 6.987585 10.096582 38 H 4.567007 12.441185 9.308953 8.859046 11.470149 39 H 2.665406 14.556429 11.646807 11.037047 13.191462 40 H 2.667061 13.168817 11.394614 10.305279 11.136122 41 H 4.582950 10.758302 8.962919 7.898728 9.006241 42 H 10.847115 4.578940 3.826515 4.525931 6.123130 43 H 10.748205 5.144416 2.779115 4.438903 7.173456 36 37 38 39 40 36 H 0.000000 37 H 5.516448 0.000000 38 H 6.583806 2.202487 0.000000 39 H 8.301050 4.644672 2.446310 0.000000 40 H 6.532807 6.312022 4.946150 4.292247 0.000000 41 H 4.106401 4.787099 4.288603 4.944376 2.472252 42 H 2.671138 7.020467 8.418986 10.332378 8.861051 43 H 3.371400 6.051509 7.691992 9.814639 9.113552 41 42 43 41 H 0.000000 42 H 6.503377 0.000000 43 H 6.747365 1.779637 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355628 0.0584305 0.0556214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0511299382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0159403121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000021 -0.000066 -0.000036 Rot= 1.000000 0.000000 -0.000005 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2059 671. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3192 997. Error on total polarization charges = 0.01008 SCF Done: E(RPW6B95D3) = -1756.80634919 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005449 0.000014550 -0.000033350 2 9 -0.000016919 0.000002635 -0.000002739 3 9 -0.000006898 -0.000017310 -0.000000235 4 8 0.000027191 0.000047678 -0.000029249 5 1 -0.000026941 -0.000006551 0.000023358 6 7 0.000005023 0.000008661 0.000002089 7 7 0.000011591 0.000007982 0.000006280 8 7 0.000010463 0.000017841 0.000016859 9 7 -0.000015176 0.000010787 0.000024300 10 7 -0.000002316 -0.000004511 -0.000016313 11 6 -0.000019284 -0.000025248 -0.000003607 12 6 -0.000007423 -0.000006346 -0.000012285 13 6 0.000023635 0.000023713 -0.000013748 14 6 -0.000052911 -0.000101407 0.000045728 15 6 -0.000009817 0.000080435 -0.000028106 16 6 -0.000009815 -0.000038379 -0.000006230 17 6 0.000030417 0.000019367 0.000028785 18 6 -0.000019123 -0.000012905 -0.000017215 19 6 -0.000016783 0.000010727 -0.000028328 20 6 0.000040253 -0.000035978 0.000054133 21 6 0.000023814 0.000020001 -0.000021925 22 6 0.000010540 -0.000030784 -0.000013865 23 6 -0.000002652 -0.000020316 0.000034212 24 6 0.000003513 0.000015881 -0.000025839 25 6 0.000004765 -0.000004621 -0.000001577 26 6 -0.000010172 0.000007436 0.000022026 27 6 0.000007672 -0.000008450 -0.000021532 28 6 -0.000005647 0.000004548 -0.000007941 29 6 0.000004678 -0.000016103 -0.000004574 30 6 0.000004747 0.000016880 0.000010045 31 6 0.000017662 0.000003722 0.000027601 32 1 -0.000001661 0.000000459 -0.000000468 33 1 -0.000001126 -0.000003312 -0.000005701 34 1 -0.000003838 0.000003927 -0.000009034 35 1 0.000004954 0.000012560 -0.000001041 36 1 0.000000038 0.000006139 0.000000251 37 1 0.000003390 0.000000474 -0.000002095 38 1 -0.000002358 -0.000002960 -0.000000868 39 1 0.000000555 -0.000003684 0.000004623 40 1 0.000002552 0.000004660 0.000002643 41 1 0.000002466 -0.000001494 0.000001561 42 1 -0.000010288 0.000008345 0.000002406 43 1 -0.000004218 -0.000009049 0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101407 RMS 0.000020720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046630 RMS 0.000010132 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 DE= -2.32D-07 DEPred=-2.80D-07 R= 8.30D-01 Trust test= 8.30D-01 RLast= 4.13D-03 DXMaxT set to 1.55D-01 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00279 0.00488 0.00944 0.01210 0.01233 Eigenvalues --- 0.01302 0.01495 0.01616 0.01715 0.01835 Eigenvalues --- 0.01846 0.01886 0.02045 0.02093 0.02118 Eigenvalues --- 0.02126 0.02153 0.02182 0.02190 0.02201 Eigenvalues --- 0.02221 0.02225 0.02242 0.02257 0.02258 Eigenvalues --- 0.02259 0.02292 0.02341 0.02358 0.02431 Eigenvalues --- 0.02514 0.02539 0.02566 0.02971 0.03458 Eigenvalues --- 0.05204 0.05485 0.05557 0.06701 0.07316 Eigenvalues --- 0.07943 0.08350 0.09294 0.11984 0.12741 Eigenvalues --- 0.15841 0.15853 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16017 0.16023 0.16065 0.16109 Eigenvalues --- 0.16171 0.16797 0.18783 0.21967 0.22051 Eigenvalues --- 0.22973 0.23034 0.23517 0.23683 0.23757 Eigenvalues --- 0.23837 0.24084 0.24781 0.24960 0.25031 Eigenvalues --- 0.25039 0.25093 0.25692 0.25868 0.26447 Eigenvalues --- 0.27526 0.28308 0.30629 0.33376 0.34863 Eigenvalues --- 0.35025 0.35160 0.35462 0.35560 0.35797 Eigenvalues --- 0.35878 0.35924 0.35949 0.36014 0.36099 Eigenvalues --- 0.36307 0.36368 0.36642 0.37317 0.37745 Eigenvalues --- 0.40490 0.41293 0.42189 0.42647 0.42952 Eigenvalues --- 0.43442 0.44470 0.45128 0.46131 0.46351 Eigenvalues --- 0.46933 0.47229 0.47323 0.47555 0.49320 Eigenvalues --- 0.49413 0.50507 0.52052 0.52431 0.52489 Eigenvalues --- 0.54132 0.54199 0.54985 0.56133 0.57101 Eigenvalues --- 0.60863 0.68040 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.54887163D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37902 -0.12205 -0.03561 -0.19158 -0.09037 RFO-DIIS coefs: 0.03624 0.00661 0.00943 0.00831 Iteration 1 RMS(Cart)= 0.00145583 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33871 -0.00001 -0.00012 0.00003 -0.00009 3.33862 R2 3.16927 0.00003 -0.00015 0.00013 -0.00003 3.16924 R3 2.54913 0.00001 0.00009 -0.00003 0.00006 2.54919 R4 2.60266 -0.00001 -0.00000 -0.00002 -0.00003 2.60264 R5 1.82357 0.00002 -0.00003 0.00005 0.00002 1.82359 R6 2.66072 -0.00004 0.00001 -0.00004 -0.00002 2.66070 R7 2.56486 -0.00001 0.00002 -0.00002 -0.00000 2.56485 R8 2.49029 -0.00001 0.00010 -0.00008 0.00002 2.49031 R9 2.55376 -0.00000 0.00003 -0.00003 0.00000 2.55377 R10 2.48890 0.00001 -0.00000 0.00001 0.00000 2.48890 R11 2.53973 0.00001 -0.00007 0.00007 -0.00000 2.53973 R12 2.71945 -0.00001 0.00006 -0.00006 0.00000 2.71945 R13 2.53311 0.00002 0.00007 -0.00000 0.00007 2.53318 R14 2.51894 -0.00001 -0.00000 -0.00002 -0.00002 2.51892 R15 2.19015 -0.00002 0.00001 -0.00001 -0.00001 2.19014 R16 2.03585 -0.00000 0.00002 -0.00002 0.00000 2.03585 R17 2.03322 0.00000 0.00001 -0.00001 0.00000 2.03322 R18 2.92176 0.00003 0.00016 0.00003 0.00019 2.92195 R19 2.04700 0.00001 0.00003 0.00000 0.00003 2.04704 R20 2.05590 0.00000 0.00001 0.00000 0.00001 2.05590 R21 2.93928 0.00002 -0.00014 0.00010 -0.00004 2.93924 R22 2.78239 -0.00002 -0.00006 -0.00002 -0.00008 2.78231 R23 2.63450 0.00002 -0.00004 0.00005 0.00001 2.63451 R24 2.62798 -0.00005 -0.00003 -0.00005 -0.00008 2.62790 R25 2.61312 -0.00000 0.00003 -0.00001 0.00002 2.61314 R26 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03953 R27 2.63029 -0.00000 -0.00013 0.00006 -0.00007 2.63022 R28 2.61689 0.00000 0.00008 -0.00004 0.00004 2.61693 R29 2.05240 0.00000 0.00001 -0.00000 0.00001 2.05241 R30 2.58121 0.00004 0.00003 0.00003 0.00006 2.58127 R31 2.60163 -0.00000 -0.00002 -0.00001 -0.00004 2.60159 R32 2.04222 0.00001 0.00000 0.00001 0.00002 2.04224 R33 2.65242 0.00002 0.00007 0.00000 0.00007 2.65249 R34 2.03613 -0.00000 0.00002 -0.00002 0.00001 2.03613 R35 2.77323 0.00001 -0.00005 0.00005 -0.00000 2.77323 R36 2.64013 0.00001 -0.00002 0.00002 0.00001 2.64013 R37 2.64200 0.00001 -0.00006 0.00006 -0.00000 2.64200 R38 2.61233 -0.00002 0.00006 -0.00007 -0.00001 2.61232 R39 2.04118 0.00000 -0.00000 0.00000 0.00000 2.04118 R40 2.64060 0.00000 -0.00004 0.00003 -0.00001 2.64059 R41 2.04052 0.00001 -0.00001 0.00001 0.00001 2.04052 R42 2.64228 -0.00000 -0.00000 -0.00000 -0.00001 2.64227 R43 2.69854 0.00001 0.00003 -0.00000 0.00002 2.69856 R44 2.61010 -0.00001 0.00005 -0.00004 0.00001 2.61011 R45 2.04086 0.00001 -0.00001 0.00002 0.00000 2.04086 R46 2.04028 -0.00000 0.00001 -0.00001 -0.00000 2.04028 A1 1.55280 -0.00000 0.00006 -0.00004 0.00001 1.55281 A2 1.90693 0.00000 -0.00006 0.00003 -0.00003 1.90690 A3 1.78885 -0.00000 0.00007 -0.00008 -0.00001 1.78883 A4 1.78508 -0.00001 0.00014 -0.00014 -0.00000 1.78508 A5 1.91589 -0.00000 -0.00006 0.00006 -0.00000 1.91589 A6 2.10712 0.00001 0.00009 -0.00006 0.00003 2.10714 A7 2.25352 -0.00000 -0.00008 0.00001 -0.00007 2.25345 A8 1.95721 -0.00001 0.00003 -0.00005 -0.00002 1.95719 A9 2.01035 0.00001 -0.00014 0.00015 0.00001 2.01036 A10 2.15088 -0.00000 0.00003 -0.00005 -0.00002 2.15086 A11 2.12192 -0.00000 0.00011 -0.00010 0.00001 2.12193 A12 1.92448 0.00000 -0.00001 0.00001 0.00001 1.92449 A13 2.21969 -0.00001 0.00004 -0.00006 -0.00002 2.21967 A14 2.13901 0.00000 -0.00003 0.00004 0.00001 2.13902 A15 1.92997 0.00002 0.00000 0.00004 0.00004 1.93002 A16 1.87868 0.00000 -0.00005 0.00009 0.00004 1.87872 A17 1.91741 -0.00000 0.00000 -0.00004 -0.00003 1.91737 A18 1.92811 -0.00001 0.00005 -0.00009 -0.00005 1.92806 A19 1.88827 -0.00001 0.00004 -0.00006 -0.00002 1.88825 A20 1.92167 0.00001 -0.00004 0.00006 0.00003 1.92170 A21 1.83133 0.00002 -0.00006 0.00012 0.00006 1.83140 A22 1.95249 0.00000 -0.00001 0.00013 0.00012 1.95261 A23 1.95650 0.00001 -0.00015 0.00015 -0.00001 1.95649 A24 1.91953 -0.00001 -0.00026 -0.00002 -0.00028 1.91925 A25 1.94939 -0.00003 -0.00024 -0.00016 -0.00041 1.94899 A26 1.85636 0.00001 0.00069 -0.00021 0.00048 1.85684 A27 2.09263 0.00002 -0.00006 0.00009 0.00003 2.09266 A28 2.12527 -0.00004 0.00012 -0.00020 -0.00008 2.12519 A29 2.06217 0.00002 -0.00006 0.00009 0.00004 2.06220 A30 2.06535 -0.00002 0.00006 -0.00009 -0.00003 2.06532 A31 2.13962 0.00002 -0.00011 0.00012 0.00001 2.13962 A32 2.07667 0.00000 0.00007 -0.00004 0.00003 2.07669 A33 2.06172 -0.00000 -0.00001 -0.00001 -0.00002 2.06170 A34 2.08893 -0.00002 0.00006 -0.00007 -0.00001 2.08892 A35 2.13162 0.00002 -0.00004 0.00008 0.00003 2.13165 A36 2.08676 -0.00001 0.00006 -0.00008 -0.00002 2.08674 A37 2.05503 0.00001 -0.00005 0.00011 0.00005 2.05508 A38 2.14054 -0.00001 0.00000 -0.00003 -0.00003 2.14051 A39 2.05425 0.00000 -0.00008 0.00009 0.00001 2.05426 A40 2.03436 -0.00001 0.00001 -0.00003 -0.00002 2.03434 A41 2.08607 0.00002 -0.00006 0.00010 0.00004 2.08611 A42 2.16183 -0.00001 0.00005 -0.00007 -0.00002 2.16181 A43 2.22634 -0.00002 -0.00001 -0.00008 -0.00009 2.22625 A44 2.04271 0.00001 0.00009 0.00002 0.00011 2.04282 A45 2.01410 0.00001 -0.00008 0.00007 -0.00001 2.01408 A46 1.96822 0.00001 -0.00004 0.00006 0.00002 1.96824 A47 2.19335 -0.00001 0.00009 -0.00007 0.00002 2.19337 A48 2.12028 0.00000 -0.00004 0.00001 -0.00003 2.12024 A49 1.95321 -0.00001 0.00003 -0.00003 -0.00000 1.95320 A50 2.10054 0.00000 -0.00006 0.00003 -0.00004 2.10050 A51 2.22942 0.00001 0.00003 0.00001 0.00004 2.22946 A52 1.99331 0.00001 -0.00008 0.00006 -0.00002 1.99329 A53 2.10143 -0.00000 -0.00000 -0.00001 -0.00001 2.10142 A54 2.18840 -0.00001 0.00008 -0.00005 0.00003 2.18843 A55 2.12076 -0.00000 0.00001 -0.00001 -0.00001 2.12076 A56 2.07877 0.00001 -0.00002 0.00003 0.00001 2.07878 A57 2.08366 -0.00000 0.00001 -0.00002 -0.00001 2.08365 A58 2.10325 0.00000 -0.00001 0.00002 0.00001 2.10325 A59 2.10807 -0.00000 0.00001 -0.00000 0.00001 2.10808 A60 2.07186 -0.00000 0.00000 -0.00001 -0.00001 2.07184 A61 2.08851 0.00000 -0.00000 -0.00000 -0.00000 2.08850 A62 2.09988 0.00000 -0.00000 0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09480 A64 2.09900 -0.00000 0.00001 -0.00000 0.00000 2.09901 A65 2.09149 0.00000 0.00000 0.00000 0.00001 2.09150 A66 2.09269 0.00000 -0.00001 -0.00000 -0.00001 2.09268 A67 2.08764 0.00000 -0.00001 0.00001 0.00000 2.08764 A68 2.09412 -0.00000 0.00001 -0.00001 0.00000 2.09412 A69 2.10142 -0.00000 0.00000 -0.00001 -0.00000 2.10142 A70 2.10431 -0.00000 0.00001 -0.00001 -0.00000 2.10431 A71 2.07948 0.00000 0.00002 -0.00000 0.00002 2.07950 A72 2.09939 0.00000 -0.00003 0.00001 -0.00002 2.09937 A73 3.14187 0.00001 0.00017 -0.00007 0.00010 3.14197 A74 3.14155 -0.00002 0.00037 -0.00080 -0.00042 3.14113 D1 -0.00577 -0.00000 -0.00003 -0.00005 -0.00008 -0.00585 D2 3.08063 -0.00000 0.00021 -0.00008 0.00013 3.08076 D3 0.00192 0.00000 0.00003 0.00005 0.00008 0.00200 D4 3.13654 0.00000 0.00010 0.00004 0.00014 3.13669 D5 -2.84614 -0.00002 0.00020 -0.00082 -0.00062 -2.84676 D6 -0.76545 -0.00002 -0.00015 -0.00070 -0.00085 -0.76631 D7 1.31811 -0.00000 0.00061 -0.00078 -0.00016 1.31794 D8 0.00308 0.00001 -0.00001 0.00019 0.00018 0.00327 D9 3.13676 -0.00000 -0.00003 -0.00000 -0.00004 3.13673 D10 -0.01123 -0.00000 -0.00002 -0.00007 -0.00009 -0.01132 D11 3.13335 -0.00000 0.00004 -0.00010 -0.00006 3.13329 D12 -0.01281 0.00000 -0.00004 0.00017 0.00012 -0.01269 D13 -3.04153 0.00001 0.00039 0.00012 0.00051 -3.04102 D14 0.00602 -0.00001 0.00003 -0.00023 -0.00019 0.00582 D15 -3.12781 -0.00000 0.00006 -0.00003 0.00002 -3.12778 D16 0.01592 -0.00000 0.00004 -0.00006 -0.00002 0.01590 D17 -3.12849 -0.00000 -0.00002 -0.00004 -0.00005 -3.12855 D18 3.03238 -0.00000 -0.00042 -0.00001 -0.00043 3.03195 D19 -0.11203 -0.00000 -0.00048 0.00001 -0.00047 -0.11249 D20 1.75971 -0.00000 -0.00031 0.00013 -0.00019 1.75952 D21 -0.34794 0.00000 -0.00034 0.00016 -0.00017 -0.34811 D22 -2.44042 -0.00000 -0.00026 0.00005 -0.00021 -2.44063 D23 -1.24483 0.00000 0.00021 0.00006 0.00027 -1.24456 D24 2.93071 0.00001 0.00018 0.00010 0.00028 2.93099 D25 0.83822 -0.00000 0.00026 -0.00001 0.00025 0.83847 D26 0.00815 0.00000 0.00003 0.00003 0.00006 0.00821 D27 -3.08087 0.00000 -0.00021 0.00007 -0.00014 -3.08101 D28 -0.00677 0.00000 -0.00000 0.00001 0.00001 -0.00676 D29 -3.13858 -0.00000 -0.00012 0.00002 -0.00010 -3.13868 D30 1.21179 -0.00000 -0.00048 -0.00001 -0.00049 1.21130 D31 -0.89086 -0.00001 -0.00029 -0.00022 -0.00052 -0.89138 D32 -2.94780 0.00000 -0.00083 0.00015 -0.00068 -2.94848 D33 -2.99344 0.00000 -0.00051 0.00007 -0.00044 -2.99388 D34 1.18710 -0.00000 -0.00033 -0.00015 -0.00048 1.18662 D35 -0.86984 0.00001 -0.00087 0.00023 -0.00064 -0.87048 D36 -0.88877 -0.00000 -0.00050 0.00005 -0.00046 -0.88923 D37 -2.99142 -0.00001 -0.00032 -0.00017 -0.00049 -2.99191 D38 1.23482 0.00000 -0.00086 0.00021 -0.00065 1.23417 D39 -0.06901 0.00000 0.00012 -0.00031 -0.00018 -0.06919 D40 -3.12426 0.00000 0.00007 -0.00008 -0.00001 -3.12427 D41 1.95883 0.00001 -0.00012 -0.00009 -0.00021 1.95863 D42 -1.09642 0.00002 -0.00017 0.00013 -0.00004 -1.09645 D43 -2.21064 -0.00002 -0.00014 -0.00043 -0.00057 -2.21120 D44 1.01730 -0.00001 -0.00019 -0.00020 -0.00039 1.01691 D45 0.10452 0.00000 0.00062 -0.00003 0.00059 0.10511 D46 -3.02739 -0.00000 0.00028 0.00004 0.00031 -3.02708 D47 -1.94509 -0.00001 0.00095 -0.00017 0.00078 -1.94431 D48 1.20618 -0.00001 0.00061 -0.00010 0.00050 1.20668 D49 2.24363 0.00001 0.00097 0.00008 0.00105 2.24468 D50 -0.88829 0.00001 0.00063 0.00015 0.00078 -0.88751 D51 -3.08705 0.00000 -0.00014 0.00025 0.00011 -3.08694 D52 -0.00601 0.00000 0.00023 0.00004 0.00027 -0.00574 D53 -0.02870 -0.00000 -0.00008 0.00002 -0.00006 -0.02876 D54 3.05234 -0.00000 0.00029 -0.00020 0.00009 3.05243 D55 0.04054 -0.00000 0.00010 -0.00026 -0.00016 0.04038 D56 3.13563 -0.00001 0.00023 -0.00046 -0.00023 3.13540 D57 -3.01616 -0.00000 0.00005 -0.00003 0.00001 -3.01615 D58 0.07893 -0.00000 0.00017 -0.00024 -0.00006 0.07886 D59 3.13575 0.00000 -0.00015 0.00022 0.00008 3.13583 D60 -0.05205 0.00000 0.00001 0.00016 0.00017 -0.05188 D61 0.05247 0.00001 -0.00050 0.00043 -0.00007 0.05240 D62 -3.13532 0.00000 -0.00034 0.00036 0.00003 -3.13530 D63 -3.10110 -0.00000 0.00014 -0.00021 -0.00008 -3.10117 D64 0.08375 -0.00001 -0.00006 -0.00018 -0.00024 0.08350 D65 0.08740 -0.00000 -0.00002 -0.00015 -0.00017 0.08723 D66 -3.01094 -0.00000 -0.00022 -0.00011 -0.00034 -3.01128 D67 -0.03827 -0.00000 0.00010 -0.00005 0.00005 -0.03822 D68 3.05786 0.00000 0.00031 -0.00008 0.00023 3.05809 D69 3.04925 0.00000 -0.00005 0.00004 -0.00001 3.04924 D70 -0.04454 0.00001 -0.00019 0.00025 0.00007 -0.04447 D71 0.08566 0.00000 -0.00096 0.00030 -0.00066 0.08499 D72 -3.11561 0.00000 -0.00070 0.00027 -0.00043 -3.11605 D73 -3.06548 0.00000 -0.00063 0.00024 -0.00039 -3.06587 D74 0.01643 0.00000 -0.00036 0.00020 -0.00016 0.01627 D75 0.00229 -0.00000 -0.00002 -0.00005 -0.00007 0.00222 D76 3.13354 -0.00000 0.00010 -0.00006 0.00004 3.13358 D77 -3.13170 -0.00000 -0.00010 -0.00004 -0.00014 -3.13183 D78 -0.00045 -0.00000 0.00002 -0.00005 -0.00003 -0.00048 D79 -3.07618 -0.00001 -0.00109 -0.00039 -0.00148 -3.07766 D80 0.06612 -0.00001 -0.00110 -0.00036 -0.00146 0.06466 D81 0.07636 -0.00001 -0.00122 -0.00038 -0.00160 0.07476 D82 -3.06453 -0.00001 -0.00123 -0.00035 -0.00157 -3.06610 D83 -3.13854 -0.00000 -0.00002 0.00001 -0.00001 -3.13855 D84 0.00850 -0.00000 -0.00012 -0.00001 -0.00013 0.00838 D85 0.00235 -0.00000 -0.00002 -0.00003 -0.00004 0.00231 D86 -3.13379 -0.00000 -0.00011 -0.00005 -0.00016 -3.13394 D87 3.13872 0.00000 0.00002 -0.00001 0.00001 3.13873 D88 -0.00135 -0.00000 0.00002 -0.00002 -0.00001 -0.00136 D89 -0.00219 0.00000 0.00001 0.00003 0.00004 -0.00215 D90 3.14093 0.00000 0.00001 0.00001 0.00002 3.14095 D91 -0.00077 0.00000 0.00001 0.00001 0.00002 -0.00075 D92 -3.14079 0.00000 -0.00002 0.00000 -0.00001 -3.14081 D93 3.13549 0.00000 0.00010 0.00003 0.00013 3.13561 D94 -0.00454 0.00000 0.00007 0.00002 0.00010 -0.00444 D95 -0.00101 0.00000 -0.00000 0.00002 0.00002 -0.00099 D96 3.14100 0.00000 -0.00001 0.00002 0.00001 3.14101 D97 3.13902 0.00000 0.00003 0.00002 0.00005 3.13907 D98 -0.00216 0.00000 0.00002 0.00002 0.00004 -0.00212 D99 0.00117 -0.00000 -0.00000 -0.00002 -0.00002 0.00115 D100 -3.14125 -0.00000 0.00002 -0.00001 0.00000 -3.14125 D101 -3.14084 -0.00000 0.00001 -0.00002 -0.00001 -3.14085 D102 -0.00008 -0.00000 0.00003 -0.00002 0.00001 -0.00007 D103 0.00044 0.00000 -0.00000 -0.00001 -0.00001 0.00043 D104 3.14049 0.00000 0.00000 0.00001 0.00001 3.14051 D105 -3.14032 -0.00000 -0.00002 -0.00001 -0.00003 -3.14035 D106 -0.00026 -0.00000 -0.00002 0.00001 -0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005926 0.000006 NO RMS Displacement 0.001456 0.000004 NO Predicted change in Energy=-1.190926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228009 5.344414 7.760691 2 9 0 -0.192020 7.368536 1.408082 3 9 0 2.991556 10.101063 4.850290 4 8 0 2.751846 5.899798 5.089421 5 1 0 1.808752 5.709459 5.014730 6 7 0 4.879412 6.220341 1.536433 7 7 0 4.824006 8.229190 2.565857 8 7 0 4.702979 7.228351 3.465826 9 7 0 1.899220 7.717492 8.766674 10 7 0 -0.126809 9.167822 15.928094 11 6 0 4.930670 7.572391 1.429236 12 6 0 4.726477 6.042796 2.833247 13 6 0 4.435653 7.513187 4.850866 14 6 0 2.939316 7.292788 5.172159 15 6 0 2.057215 8.058295 4.144975 16 6 0 1.276979 7.348288 3.233549 17 6 0 0.556194 8.060037 2.292239 18 6 0 0.540441 9.451607 2.268915 19 6 0 1.346088 10.158776 3.145600 20 6 0 2.095907 9.444103 4.036010 21 6 0 2.584728 7.821512 6.499744 22 6 0 2.228170 7.105546 7.620266 23 6 0 1.791147 5.503191 9.372078 24 6 0 1.658414 6.848846 9.748629 25 6 0 1.278390 7.324149 11.084035 26 6 0 1.094308 6.438974 12.149148 27 6 0 0.732790 6.909081 13.397859 28 6 0 0.551414 8.280564 13.594575 29 6 0 0.735278 9.174765 12.535498 30 6 0 1.096294 8.694673 11.291746 31 6 0 0.177266 8.770127 14.882821 32 1 0 5.056893 8.085922 0.490627 33 1 0 4.632836 5.106339 3.354704 34 1 0 1.257824 6.269676 3.200964 35 1 0 -0.144262 9.938076 1.580352 36 1 0 2.593918 8.895534 6.619419 37 1 0 1.640488 4.629210 9.983971 38 1 0 1.235875 5.376486 12.015750 39 1 0 0.592048 6.222218 14.219062 40 1 0 0.594203 10.233891 12.692676 41 1 0 1.240141 9.375341 10.466105 42 1 0 4.714608 8.543773 5.033883 43 1 0 5.020339 6.849378 5.484196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092901 0.000000 3 F 5.628423 5.426846 0.000000 4 O 2.778225 4.937185 4.214887 0.000000 5 H 2.801666 4.445620 4.551072 0.965004 0.000000 6 N 6.821918 5.201369 5.441108 4.153675 4.667816 7 N 6.484398 5.219356 3.475689 4.011021 4.630094 8 N 5.302882 5.311777 3.619142 2.864967 3.616999 9 N 2.598385 7.657933 4.713032 4.189650 4.256462 10 N 9.320412 14.631214 11.546119 11.680901 11.610692 11 C 7.235716 5.126787 4.675250 4.576221 5.106139 12 C 5.568643 5.289640 4.852623 3.001657 3.658292 13 C 4.247864 5.769666 2.963531 2.344171 3.190752 14 C 3.317019 4.896864 2.827143 1.407981 1.951894 15 C 4.524126 3.609073 2.354434 2.456339 2.516991 16 C 5.041328 2.343223 3.623727 2.778060 2.478135 17 C 6.330366 1.348974 4.079265 4.160738 3.808685 18 C 7.062331 2.369961 3.618460 5.045880 4.811630 19 C 6.727178 3.629074 2.369992 4.888096 4.848106 20 C 5.540591 4.055686 1.377257 3.755266 3.871423 21 C 2.802365 5.817262 2.842984 2.389544 2.695955 22 C 1.766722 6.672159 4.150740 2.851883 2.985597 23 C 1.677089 8.416513 6.559571 4.406970 4.362263 24 C 2.557275 8.559142 6.028922 4.878986 4.871407 25 C 3.983183 9.787142 7.036034 6.335238 6.302775 26 C 4.662821 10.857680 8.383541 7.271717 7.207117 27 C 6.038338 12.034165 9.399558 8.609609 8.536606 28 C 6.742860 12.243166 9.259105 9.102065 9.044624 29 C 6.300685 11.311134 8.062955 8.380693 8.350009 30 C 4.997336 10.055108 6.860197 7.001500 6.987133 31 C 8.164913 13.552470 10.504442 10.525109 10.459860 32 H 8.268753 5.376565 5.228105 5.589391 6.055205 33 H 5.025196 5.673280 5.466063 2.678983 3.330899 34 H 4.752733 2.554205 4.517259 2.436223 1.976642 35 H 8.057666 2.575751 4.533477 6.083477 5.787091 36 H 3.747912 6.103376 2.177437 3.367531 3.652750 37 H 2.408251 9.187375 7.623728 5.177463 5.088084 38 H 4.369312 10.887138 8.760585 7.109575 7.032307 39 H 6.719931 12.886039 10.420027 9.387173 9.298549 40 H 7.134479 11.669210 8.201705 9.013837 8.994247 41 H 4.954142 9.387552 5.927183 6.578250 6.593899 42 H 4.884112 6.213100 2.329757 3.293345 4.059274 43 H 3.904414 6.637237 3.884747 2.490705 3.440073 6 7 8 9 10 6 N 0.000000 7 N 2.257932 0.000000 8 N 2.183980 1.351395 0.000000 9 N 7.962374 6.875052 6.016587 0.000000 10 N 15.519980 14.280790 13.505425 7.582492 0.000000 11 C 1.357262 1.317069 2.077957 7.940324 15.438276 12 C 1.317815 2.204842 1.343968 6.782592 14.310667 13 C 3.585226 2.425849 1.439073 4.669988 12.093752 14 C 4.258242 3.349883 2.454839 3.765994 11.340502 15 C 4.259973 3.190290 2.854841 4.636939 12.035069 16 C 4.138839 3.715265 3.435959 5.580230 12.900884 17 C 4.758775 4.279918 4.389172 6.621130 13.697818 18 C 5.459329 4.464460 4.868488 6.861072 13.678411 19 C 5.530377 4.019368 4.467511 6.153235 12.905176 20 C 4.938464 3.328646 3.468644 5.039748 12.101176 21 C 5.697700 4.544890 3.747464 2.370593 9.902462 22 C 6.695199 5.792062 4.837265 1.340499 8.878001 23 C 8.452752 7.934351 6.807257 2.298113 7.751736 24 C 8.843643 7.969851 6.991925 1.332955 6.837430 25 C 10.263648 9.270914 8.353089 2.431113 5.370160 26 C 11.269629 10.438150 9.436403 3.704540 4.818524 27 C 12.584207 11.653883 10.700916 4.843754 3.498986 28 C 12.975934 11.827522 10.997009 5.044032 2.586991 29 C 12.119485 10.816910 10.089110 4.205050 3.500421 30 C 10.751764 9.500191 8.740898 2.824103 4.818254 31 C 14.378375 13.175447 12.377679 6.440530 1.158972 32 H 2.146067 2.093166 3.116488 8.865642 16.320437 33 H 2.146604 3.226611 2.126077 6.601530 14.044216 34 H 3.986101 4.118338 3.585848 5.786596 13.126168 35 H 6.249863 5.345578 5.864586 7.794231 14.368413 36 H 6.181981 4.674256 4.144006 2.545799 9.701954 37 H 9.186034 8.838724 7.656409 3.329600 7.684720 38 H 11.126704 10.503003 9.410176 4.059166 5.615831 39 H 13.387702 12.559243 11.556130 5.802851 3.480535 40 H 12.606878 11.156277 10.538030 4.842399 3.481995 41 H 10.145805 8.750523 8.099674 2.463922 5.634265 42 H 4.202102 2.490398 2.046772 4.747934 11.937863 43 H 4.000048 3.234058 2.078018 4.611905 11.871955 11 12 13 14 15 11 C 0.000000 12 C 2.086290 0.000000 13 C 3.457760 2.513448 0.000000 14 C 4.248899 3.197959 1.546231 0.000000 15 C 3.983477 3.592747 2.540156 1.555381 0.000000 16 C 4.081081 3.709931 3.552482 2.554340 1.394122 17 C 4.485377 4.664034 4.679297 3.816003 2.384471 18 C 4.848775 5.427832 5.059310 4.340959 2.785951 19 C 4.741784 5.335343 4.410497 3.854763 2.432380 20 C 4.281875 4.464911 3.141152 2.574942 1.390623 21 C 5.592456 4.603708 2.497956 1.472333 2.424721 22 C 6.771285 5.503320 3.564930 2.556172 3.607575 23 C 8.787886 7.187743 5.610245 4.707469 5.824255 24 C 8.969029 7.608236 5.669435 4.773036 5.746542 25 C 10.325499 9.033642 6.989738 6.140842 7.021117 26 C 11.441976 10.006779 8.098360 7.267147 8.222905 27 C 12.700792 11.327445 9.334196 8.525146 9.417571 28 C 12.948933 11.757761 9.598365 8.809930 9.571404 29 C 11.979899 10.948634 8.689487 7.913178 8.567082 30 C 10.641008 9.578981 7.350656 6.543038 7.239107 31 C 14.318812 13.165330 10.970592 10.203353 10.924388 32 H 1.077327 3.125925 4.441357 5.199033 4.727906 33 H 3.142857 1.075936 2.840828 3.309338 3.996549 34 H 4.280875 3.495461 3.790395 2.785639 2.174706 35 H 5.601271 6.361372 6.127966 5.422829 3.867476 36 H 5.843725 5.198175 2.903558 2.186928 2.666812 37 H 9.626583 7.915454 6.517594 5.651118 6.784258 38 H 11.425752 9.846149 8.132628 7.308123 8.355585 39 H 13.572998 12.114557 10.207987 9.407563 10.344328 40 H 12.359354 11.482566 9.146199 8.408794 8.940739 41 H 9.926512 9.028894 6.723825 5.937178 6.508371 42 H 3.739485 3.331340 1.083244 2.176177 2.843868 43 H 4.119890 2.786479 1.087937 2.150497 3.469164 16 17 18 19 20 16 C 0.000000 17 C 1.382816 0.000000 18 C 2.428364 1.391855 0.000000 19 C 2.812712 2.399346 1.384822 0.000000 20 C 2.388938 2.706860 2.354178 1.365949 0.000000 21 C 3.549955 4.677066 4.973553 4.271687 2.990273 22 C 4.495217 5.665194 6.081890 5.488435 4.281733 23 C 6.430419 7.628020 8.222480 7.787270 6.640579 24 C 6.545320 7.634109 7.998147 7.392779 6.289736 25 C 7.850524 8.852049 9.098186 8.429617 7.405215 26 C 8.963712 10.003802 10.344164 9.744957 8.709593 27 C 10.188339 11.166498 11.417304 10.772440 9.794317 28 C 10.428157 11.304488 11.386046 10.646139 9.752202 29 C 9.495037 10.305293 10.272164 9.461055 8.611920 30 C 8.171899 9.038008 9.071571 8.280440 7.362512 31 C 11.787135 12.616282 12.637522 11.876736 11.035794 32 H 4.728158 4.847966 5.042394 5.011555 4.814752 33 H 4.037672 5.145112 6.066958 6.031049 5.071132 34 H 1.079275 2.126842 3.392350 3.890495 3.387724 35 H 3.385260 2.127076 1.086089 2.172522 3.360450 36 H 3.948723 4.855395 4.842816 3.901318 2.687554 37 H 7.286544 8.491702 9.164480 8.799209 7.666084 38 H 9.000931 10.109900 10.587305 10.077798 8.997856 39 H 11.064297 12.067641 12.378919 11.776529 10.785949 40 H 9.913021 10.625261 10.453213 9.576933 8.821381 41 H 7.511336 8.307219 8.227352 7.363069 6.487156 42 H 4.060503 5.004301 5.088505 4.185783 2.943458 43 H 4.396256 5.619864 6.097468 5.470034 4.169190 21 22 23 24 25 21 C 0.000000 22 C 1.376703 0.000000 23 C 3.775538 2.413996 0.000000 24 C 3.515593 2.218208 1.403637 0.000000 25 C 4.792663 3.598273 2.551393 1.467528 0.000000 26 C 6.004042 4.716008 3.012207 2.499740 1.397099 27 C 7.200430 5.971209 4.393582 3.765273 2.413242 28 C 7.394709 6.315421 5.203866 4.250478 2.783170 29 C 6.456167 5.538042 4.960095 3.745493 2.413814 30 C 5.093243 4.157671 3.788602 2.470680 1.398084 31 C 8.773353 7.727985 6.606495 5.678472 4.211188 32 H 6.503154 7.732695 9.808964 9.939348 11.272874 33 H 4.632299 5.289070 6.666444 7.264007 8.712838 34 H 3.879539 4.601139 6.241360 6.585426 7.953311 35 H 6.010628 7.080411 9.171968 8.917047 9.958742 36 H 1.080707 2.083152 4.441797 3.854355 4.912501 37 H 4.818944 3.473429 1.077476 2.232149 2.933249 38 H 6.182546 4.826446 2.704327 2.736096 2.159465 39 H 8.131198 6.855747 5.044610 4.638380 3.393186 40 H 6.937879 6.179461 5.902421 4.610692 3.394472 41 H 4.467025 3.771866 4.061286 2.659492 2.142590 42 H 2.684548 3.865262 6.050760 5.868725 7.063952 43 H 2.812220 3.524858 5.230250 5.430279 6.751725 26 27 28 29 30 26 C 0.000000 27 C 1.382380 0.000000 28 C 2.403216 1.397340 0.000000 29 C 2.786166 2.424251 1.398229 0.000000 30 C 2.413156 2.784993 2.402375 1.381210 0.000000 31 C 3.707858 2.444834 1.428019 2.446433 3.707578 32 H 12.423189 13.663069 13.858236 12.842931 11.520464 33 H 9.572844 10.923607 11.471210 10.771724 9.401058 34 H 8.951279 10.230404 10.609893 9.790104 8.447926 35 H 11.201661 12.231006 12.147957 11.016872 9.868951 36 H 6.233892 7.304590 7.294026 6.207456 4.910586 37 H 2.874291 4.204326 5.249279 5.290724 4.305161 38 H 1.080146 2.124186 3.375625 3.866220 3.399122 39 H 2.140979 1.079798 2.151377 3.401829 3.864774 40 H 3.866125 3.401595 2.151915 1.079979 2.141003 41 H 3.387647 3.864586 3.385293 2.139511 1.079668 42 H 8.256134 9.406550 9.522967 8.515131 7.230201 43 H 7.746207 9.000705 9.370049 8.572633 7.247818 31 32 33 34 35 31 C 0.000000 32 H 15.212303 0.000000 33 H 12.890808 4.154598 0.000000 34 H 11.995235 5.007755 3.573191 0.000000 35 H 13.357514 5.627610 7.022441 4.248457 0.000000 36 H 8.610444 6.654609 5.401255 4.512883 5.828955 37 H 6.579281 10.665096 7.288963 6.989044 10.099020 38 H 4.567006 12.440647 9.307311 8.859950 11.472158 39 H 2.665420 14.556036 11.645060 11.038297 13.194194 40 H 2.667054 13.168880 11.392984 10.307667 11.140762 41 H 4.582944 10.758270 8.961405 7.901123 9.010541 42 H 10.846211 4.579079 3.826524 4.525536 6.122057 43 H 10.746106 5.144523 2.779043 4.439113 7.173086 36 37 38 39 40 36 H 0.000000 37 H 5.516408 0.000000 38 H 6.583948 2.202330 0.000000 39 H 8.301125 4.644663 2.446295 0.000000 40 H 6.532573 6.312230 4.946145 4.292247 0.000000 41 H 4.106083 4.787326 4.288619 4.944380 2.472239 42 H 2.671140 7.019785 8.419012 10.332116 8.859535 43 H 3.370906 6.049835 7.691084 9.813306 9.110861 41 42 43 41 H 0.000000 42 H 6.501728 0.000000 43 H 6.744613 1.779671 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356262 0.0584240 0.0556160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0457099708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0105196708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000539 -0.000271 -0.000010 Rot= 1.000000 0.000003 -0.000003 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2874 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2479 2401. Error on total polarization charges = 0.01008 SCF Done: E(RPW6B95D3) = -1756.80634931 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014646 -0.000002867 -0.000024902 2 9 -0.000006982 0.000009688 0.000005634 3 9 -0.000009497 0.000010984 0.000009164 4 8 0.000016853 0.000052758 -0.000036732 5 1 -0.000021096 -0.000004862 0.000013740 6 7 -0.000012965 0.000007221 0.000016742 7 7 -0.000017157 0.000009985 0.000000497 8 7 0.000000366 0.000017827 0.000022890 9 7 -0.000011029 -0.000001819 0.000012097 10 7 0.000010803 -0.000004026 -0.000004508 11 6 0.000015408 -0.000020838 -0.000000575 12 6 -0.000001649 -0.000013870 -0.000030763 13 6 0.000032865 0.000000441 -0.000011615 14 6 0.000004707 -0.000072442 0.000016866 15 6 -0.000024682 0.000040835 -0.000031707 16 6 -0.000010226 -0.000027862 0.000005329 17 6 0.000020852 -0.000008674 0.000021286 18 6 -0.000010526 0.000015610 -0.000009501 19 6 -0.000006506 -0.000003354 -0.000018057 20 6 0.000015270 -0.000018155 0.000019142 21 6 0.000000432 0.000029104 0.000001384 22 6 -0.000006841 0.000000205 -0.000003040 23 6 -0.000011283 -0.000007612 0.000043336 24 6 0.000010388 0.000002415 -0.000031091 25 6 0.000003882 -0.000010440 0.000000833 26 6 -0.000010291 0.000006256 0.000019981 27 6 0.000008938 -0.000013975 -0.000018612 28 6 0.000004156 0.000009314 0.000007390 29 6 0.000006887 -0.000013708 -0.000008539 30 6 0.000001777 0.000019321 0.000012885 31 6 -0.000007829 0.000002074 0.000003299 32 1 -0.000002278 0.000001618 0.000001516 33 1 -0.000001845 -0.000001050 -0.000005958 34 1 0.000001316 0.000001422 -0.000002362 35 1 0.000006483 0.000007980 0.000002528 36 1 0.000005190 -0.000003350 -0.000002739 37 1 0.000002678 0.000002645 -0.000002802 38 1 -0.000002464 -0.000000046 0.000000347 39 1 0.000001189 -0.000001673 0.000002805 40 1 0.000003151 0.000002831 0.000002564 41 1 0.000002604 -0.000002995 0.000000912 42 1 -0.000012808 -0.000009424 0.000000315 43 1 -0.000002887 -0.000007493 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072442 RMS 0.000015522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045165 RMS 0.000007955 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 DE= -1.16D-07 DEPred=-1.19D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 4.49D-03 DXMaxT set to 1.55D-01 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00220 0.00496 0.00862 0.01162 0.01212 Eigenvalues --- 0.01244 0.01493 0.01620 0.01735 0.01833 Eigenvalues --- 0.01845 0.01892 0.02039 0.02098 0.02118 Eigenvalues --- 0.02126 0.02151 0.02182 0.02191 0.02203 Eigenvalues --- 0.02224 0.02225 0.02252 0.02258 0.02259 Eigenvalues --- 0.02263 0.02319 0.02356 0.02409 0.02456 Eigenvalues --- 0.02519 0.02541 0.02571 0.03070 0.03751 Eigenvalues --- 0.05397 0.05521 0.05676 0.06597 0.07603 Eigenvalues --- 0.07865 0.08393 0.09253 0.12023 0.12735 Eigenvalues --- 0.15800 0.15889 0.15999 0.16000 0.16001 Eigenvalues --- 0.16005 0.16009 0.16039 0.16069 0.16130 Eigenvalues --- 0.16205 0.16699 0.20396 0.21902 0.22040 Eigenvalues --- 0.22989 0.23064 0.23457 0.23658 0.23747 Eigenvalues --- 0.23808 0.24071 0.24959 0.24980 0.25037 Eigenvalues --- 0.25063 0.25154 0.25743 0.25877 0.26531 Eigenvalues --- 0.27557 0.28370 0.31718 0.33489 0.34858 Eigenvalues --- 0.34983 0.35174 0.35456 0.35748 0.35807 Eigenvalues --- 0.35878 0.35912 0.35948 0.36019 0.36165 Eigenvalues --- 0.36320 0.36393 0.36765 0.37461 0.39353 Eigenvalues --- 0.40880 0.41308 0.42174 0.42222 0.42951 Eigenvalues --- 0.43900 0.44692 0.45507 0.46138 0.46407 Eigenvalues --- 0.47159 0.47270 0.47378 0.47768 0.49120 Eigenvalues --- 0.49667 0.50676 0.52290 0.52485 0.53482 Eigenvalues --- 0.54113 0.54390 0.55054 0.56269 0.57178 Eigenvalues --- 0.60891 0.69396 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.77804863D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46024 0.12997 -0.47990 -0.32338 0.14703 RFO-DIIS coefs: 0.03230 0.03600 -0.00226 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00101434 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00001 -0.00009 0.00002 -0.00006 3.33856 R2 3.16924 0.00003 -0.00006 0.00011 0.00005 3.16929 R3 2.54919 -0.00000 0.00008 -0.00004 0.00004 2.54923 R4 2.60264 0.00000 0.00003 -0.00007 -0.00004 2.60259 R5 1.82359 0.00002 0.00004 -0.00000 0.00003 1.82363 R6 2.66070 -0.00005 -0.00006 -0.00004 -0.00010 2.66059 R7 2.56485 -0.00001 -0.00001 -0.00001 -0.00002 2.56483 R8 2.49031 -0.00002 0.00004 -0.00003 0.00001 2.49032 R9 2.55377 -0.00000 0.00001 0.00000 0.00001 2.55378 R10 2.48890 0.00000 0.00001 0.00000 0.00001 2.48891 R11 2.53973 0.00002 -0.00001 0.00003 0.00001 2.53975 R12 2.71945 -0.00001 -0.00001 -0.00001 -0.00001 2.71944 R13 2.53318 0.00001 0.00008 -0.00003 0.00004 2.53322 R14 2.51892 -0.00001 -0.00007 0.00007 -0.00001 2.51891 R15 2.19014 -0.00001 -0.00001 0.00000 -0.00001 2.19013 R16 2.03585 -0.00000 0.00001 -0.00001 0.00000 2.03586 R17 2.03322 -0.00000 0.00002 -0.00002 0.00000 2.03323 R18 2.92195 0.00001 0.00015 -0.00000 0.00015 2.92210 R19 2.04704 -0.00001 0.00005 -0.00005 0.00000 2.04704 R20 2.05590 0.00000 0.00002 -0.00001 0.00001 2.05591 R21 2.93924 0.00002 -0.00006 0.00013 0.00006 2.93931 R22 2.78231 0.00001 -0.00004 -0.00001 -0.00005 2.78226 R23 2.63451 0.00000 0.00006 -0.00005 0.00000 2.63451 R24 2.62790 -0.00001 -0.00008 0.00002 -0.00007 2.62783 R25 2.61314 -0.00001 0.00003 -0.00003 0.00000 2.61314 R26 2.03953 0.00000 0.00000 -0.00000 -0.00000 2.03953 R27 2.63022 0.00001 -0.00012 0.00009 -0.00003 2.63020 R28 2.61693 -0.00001 0.00009 -0.00009 0.00001 2.61694 R29 2.05241 -0.00000 0.00003 -0.00003 0.00000 2.05241 R30 2.58127 0.00001 0.00011 -0.00006 0.00005 2.58132 R31 2.60159 0.00001 -0.00003 0.00004 0.00001 2.60160 R32 2.04224 -0.00000 0.00002 -0.00002 0.00000 2.04224 R33 2.65249 -0.00000 0.00011 -0.00008 0.00003 2.65252 R34 2.03613 -0.00000 0.00002 -0.00002 -0.00000 2.03613 R35 2.77323 0.00001 -0.00004 0.00006 0.00002 2.77325 R36 2.64013 0.00001 -0.00001 0.00003 0.00001 2.64015 R37 2.64200 0.00001 -0.00001 0.00002 0.00001 2.64201 R38 2.61232 -0.00002 -0.00000 -0.00002 -0.00002 2.61230 R39 2.04118 -0.00000 0.00002 -0.00002 -0.00000 2.04118 R40 2.64059 0.00001 -0.00002 0.00002 -0.00000 2.64059 R41 2.04052 0.00000 0.00002 -0.00001 0.00001 2.04053 R42 2.64227 -0.00000 -0.00001 0.00000 -0.00001 2.64226 R43 2.69856 -0.00000 0.00005 -0.00003 0.00001 2.69858 R44 2.61011 -0.00001 0.00002 -0.00002 -0.00000 2.61011 R45 2.04086 0.00000 0.00001 -0.00000 0.00001 2.04087 R46 2.04028 -0.00000 0.00001 -0.00001 -0.00000 2.04027 A1 1.55281 0.00000 0.00001 0.00002 0.00003 1.55284 A2 1.90690 0.00000 -0.00002 0.00002 -0.00000 1.90690 A3 1.78883 0.00000 0.00003 -0.00001 0.00001 1.78885 A4 1.78508 -0.00001 0.00001 0.00001 0.00002 1.78510 A5 1.91589 -0.00000 0.00001 -0.00004 -0.00003 1.91586 A6 2.10714 -0.00001 0.00003 0.00000 0.00003 2.10717 A7 2.25345 0.00001 -0.00007 0.00003 -0.00004 2.25341 A8 1.95719 0.00000 -0.00004 0.00004 0.00000 1.95719 A9 2.01036 0.00001 -0.00002 0.00001 -0.00002 2.01035 A10 2.15086 -0.00000 -0.00000 0.00001 0.00001 2.15087 A11 2.12193 -0.00001 0.00002 -0.00001 0.00001 2.12194 A12 1.92449 -0.00000 -0.00003 0.00003 0.00001 1.92449 A13 2.21967 -0.00000 -0.00001 -0.00001 -0.00002 2.21965 A14 2.13902 0.00000 0.00004 -0.00002 0.00002 2.13904 A15 1.93002 0.00000 0.00001 0.00004 0.00005 1.93006 A16 1.87872 0.00000 0.00004 -0.00001 0.00003 1.87874 A17 1.91737 0.00000 -0.00005 0.00005 0.00001 1.91738 A18 1.92806 -0.00001 -0.00005 -0.00003 -0.00008 1.92798 A19 1.88825 -0.00000 0.00001 -0.00005 -0.00004 1.88821 A20 1.92170 0.00000 0.00005 -0.00001 0.00004 1.92174 A21 1.83140 -0.00000 0.00006 -0.00003 0.00003 1.83143 A22 1.95261 -0.00001 0.00009 -0.00013 -0.00005 1.95257 A23 1.95649 0.00002 0.00016 -0.00002 0.00014 1.95663 A24 1.91925 0.00002 -0.00027 0.00011 -0.00016 1.91909 A25 1.94899 -0.00001 -0.00043 0.00017 -0.00026 1.94872 A26 1.85684 -0.00001 0.00036 -0.00008 0.00028 1.85712 A27 2.09266 -0.00003 0.00003 -0.00014 -0.00011 2.09255 A28 2.12519 0.00001 -0.00004 0.00005 0.00002 2.12521 A29 2.06220 0.00002 0.00000 0.00008 0.00009 2.06229 A30 2.06532 -0.00002 -0.00005 -0.00000 -0.00005 2.06527 A31 2.13962 0.00001 0.00005 -0.00005 0.00001 2.13963 A32 2.07669 0.00001 0.00000 0.00005 0.00005 2.07674 A33 2.06170 0.00000 0.00000 -0.00001 -0.00001 2.06169 A34 2.08892 -0.00001 -0.00005 0.00001 -0.00004 2.08888 A35 2.13165 0.00001 0.00006 -0.00001 0.00005 2.13170 A36 2.08674 -0.00001 0.00005 -0.00009 -0.00004 2.08670 A37 2.05508 0.00001 0.00001 0.00007 0.00008 2.05516 A38 2.14051 -0.00000 -0.00005 0.00002 -0.00003 2.14048 A39 2.05426 0.00000 -0.00012 0.00018 0.00006 2.05432 A40 2.03434 0.00002 -0.00006 0.00012 0.00007 2.03441 A41 2.08611 -0.00001 -0.00001 0.00003 0.00001 2.08613 A42 2.16181 -0.00001 0.00007 -0.00015 -0.00008 2.16173 A43 2.22625 0.00001 0.00001 -0.00003 -0.00002 2.22622 A44 2.04282 -0.00001 0.00006 -0.00001 0.00004 2.04286 A45 2.01408 -0.00000 -0.00007 0.00005 -0.00002 2.01407 A46 1.96824 -0.00000 0.00004 -0.00004 -0.00000 1.96824 A47 2.19337 0.00000 0.00008 -0.00006 0.00003 2.19340 A48 2.12024 -0.00000 -0.00011 0.00008 -0.00002 2.12022 A49 1.95320 -0.00001 -0.00000 -0.00003 -0.00004 1.95317 A50 2.10050 0.00000 -0.00003 0.00001 -0.00002 2.10048 A51 2.22946 0.00001 0.00003 0.00003 0.00006 2.22952 A52 1.99329 0.00001 -0.00000 0.00001 0.00001 1.99330 A53 2.10142 -0.00000 -0.00002 -0.00000 -0.00002 2.10140 A54 2.18843 -0.00000 0.00002 -0.00001 0.00001 2.18844 A55 2.12076 0.00001 -0.00002 0.00003 0.00001 2.12077 A56 2.07878 -0.00000 0.00001 -0.00001 0.00001 2.07878 A57 2.08365 -0.00001 0.00001 -0.00002 -0.00002 2.08363 A58 2.10325 0.00000 -0.00000 0.00002 0.00002 2.10327 A59 2.10808 -0.00000 -0.00000 0.00000 0.00000 2.10808 A60 2.07184 -0.00000 0.00000 -0.00002 -0.00002 2.07183 A61 2.08850 0.00000 0.00001 -0.00001 -0.00000 2.08850 A62 2.09988 0.00000 -0.00000 0.00001 0.00000 2.09988 A63 2.09480 -0.00000 -0.00001 0.00000 -0.00000 2.09480 A64 2.09901 -0.00000 -0.00001 0.00000 -0.00000 2.09900 A65 2.09150 0.00000 0.00001 0.00000 0.00001 2.09151 A66 2.09268 0.00000 -0.00000 -0.00000 -0.00000 2.09267 A67 2.08764 0.00000 0.00001 0.00000 0.00001 2.08765 A68 2.09412 -0.00000 -0.00001 0.00000 -0.00001 2.09411 A69 2.10142 -0.00000 0.00000 -0.00001 -0.00000 2.10142 A70 2.10431 -0.00000 -0.00001 0.00001 -0.00000 2.10431 A71 2.07950 -0.00000 0.00002 -0.00001 0.00001 2.07951 A72 2.09937 0.00000 -0.00001 0.00000 -0.00000 2.09937 A73 3.14197 -0.00000 0.00042 -0.00038 0.00004 3.14201 A74 3.14113 0.00001 0.00042 -0.00010 0.00032 3.14145 D1 -0.00585 0.00000 -0.00033 0.00036 0.00003 -0.00582 D2 3.08076 -0.00000 -0.00006 0.00011 0.00005 3.08081 D3 0.00200 -0.00000 0.00036 -0.00037 -0.00001 0.00199 D4 3.13669 0.00000 0.00022 -0.00010 0.00012 3.13681 D5 -2.84676 -0.00001 -0.00053 -0.00035 -0.00089 -2.84764 D6 -0.76631 -0.00000 -0.00077 -0.00031 -0.00109 -0.76739 D7 1.31794 -0.00001 -0.00014 -0.00052 -0.00066 1.31728 D8 0.00327 -0.00001 0.00028 -0.00041 -0.00013 0.00313 D9 3.13673 0.00000 -0.00007 0.00008 0.00001 3.13673 D10 -0.01132 0.00000 -0.00019 0.00023 0.00004 -0.01128 D11 3.13329 0.00000 -0.00010 0.00015 0.00006 3.13335 D12 -0.01269 -0.00001 0.00011 -0.00024 -0.00014 -0.01283 D13 -3.04102 -0.00001 0.00042 -0.00022 0.00021 -3.04081 D14 0.00582 0.00001 -0.00024 0.00041 0.00017 0.00599 D15 -3.12778 0.00000 0.00010 -0.00007 0.00003 -3.12775 D16 0.01590 0.00000 0.00006 0.00000 0.00007 0.01596 D17 -3.12855 0.00000 -0.00003 0.00007 0.00004 -3.12850 D18 3.03195 0.00000 -0.00028 -0.00003 -0.00031 3.03164 D19 -0.11249 0.00000 -0.00037 0.00004 -0.00033 -0.11282 D20 1.75952 -0.00000 -0.00017 0.00001 -0.00016 1.75937 D21 -0.34811 0.00000 -0.00013 0.00003 -0.00010 -0.34821 D22 -2.44063 -0.00000 -0.00019 0.00001 -0.00017 -2.44080 D23 -1.24456 -0.00000 0.00021 0.00005 0.00026 -1.24430 D24 2.93099 0.00001 0.00025 0.00006 0.00031 2.93130 D25 0.83847 -0.00000 0.00019 0.00005 0.00024 0.83872 D26 0.00821 -0.00000 0.00020 -0.00025 -0.00004 0.00816 D27 -3.08101 0.00000 -0.00006 -0.00000 -0.00007 -3.08108 D28 -0.00676 0.00000 0.00008 -0.00004 0.00004 -0.00673 D29 -3.13868 0.00000 -0.00012 0.00010 -0.00002 -3.13870 D30 1.21130 -0.00000 0.00003 0.00011 0.00013 1.21144 D31 -0.89138 0.00001 0.00003 0.00022 0.00026 -0.89113 D32 -2.94848 0.00001 0.00002 0.00015 0.00017 -2.94831 D33 -2.99388 -0.00001 0.00004 0.00010 0.00014 -2.99374 D34 1.18662 0.00000 0.00005 0.00022 0.00027 1.18689 D35 -0.87048 0.00001 0.00004 0.00014 0.00018 -0.87030 D36 -0.88923 -0.00001 0.00008 0.00004 0.00012 -0.88911 D37 -2.99191 0.00000 0.00008 0.00016 0.00025 -2.99167 D38 1.23417 0.00001 0.00007 0.00009 0.00016 1.23433 D39 -0.06919 0.00000 0.00004 -0.00007 -0.00003 -0.06922 D40 -3.12427 0.00000 0.00008 -0.00003 0.00005 -3.12422 D41 1.95863 -0.00000 0.00000 -0.00012 -0.00012 1.95851 D42 -1.09645 -0.00000 0.00004 -0.00008 -0.00004 -1.09649 D43 -2.21120 -0.00001 -0.00045 0.00009 -0.00035 -2.21156 D44 1.01691 -0.00001 -0.00041 0.00014 -0.00028 1.01663 D45 0.10511 0.00001 0.00046 0.00009 0.00055 0.10566 D46 -3.02708 0.00001 0.00021 0.00016 0.00037 -3.02671 D47 -1.94431 0.00000 0.00056 0.00004 0.00060 -1.94371 D48 1.20668 0.00000 0.00031 0.00011 0.00042 1.20710 D49 2.24468 -0.00000 0.00091 -0.00014 0.00077 2.24545 D50 -0.88751 -0.00000 0.00066 -0.00007 0.00058 -0.88693 D51 -3.08694 0.00000 0.00000 0.00015 0.00016 -3.08678 D52 -0.00574 -0.00000 0.00015 0.00006 0.00021 -0.00553 D53 -0.02876 0.00000 -0.00003 0.00011 0.00008 -0.02869 D54 3.05243 0.00000 0.00012 0.00002 0.00013 3.05256 D55 0.04038 -0.00001 -0.00022 -0.00013 -0.00035 0.04003 D56 3.13540 -0.00001 -0.00016 -0.00015 -0.00031 3.13509 D57 -3.01615 -0.00001 -0.00019 -0.00007 -0.00026 -3.01641 D58 0.07886 -0.00001 -0.00012 -0.00010 -0.00022 0.07864 D59 3.13583 0.00000 -0.00011 0.00022 0.00011 3.13593 D60 -0.05188 0.00000 0.00020 -0.00007 0.00013 -0.05175 D61 0.05240 0.00000 -0.00026 0.00031 0.00006 0.05246 D62 -3.13530 0.00000 0.00006 0.00002 0.00008 -3.13522 D63 -3.10117 -0.00001 0.00010 -0.00030 -0.00019 -3.10137 D64 0.08350 -0.00000 -0.00017 -0.00008 -0.00025 0.08325 D65 0.08723 -0.00000 -0.00022 0.00000 -0.00021 0.08701 D66 -3.01128 -0.00000 -0.00049 0.00022 -0.00028 -3.01156 D67 -0.03822 0.00000 0.00006 0.00002 0.00008 -0.03814 D68 3.05809 0.00000 0.00035 -0.00021 0.00015 3.05823 D69 3.04924 0.00001 0.00018 0.00001 0.00019 3.04943 D70 -0.04447 0.00000 0.00011 0.00003 0.00014 -0.04433 D71 0.08499 0.00001 -0.00057 0.00042 -0.00015 0.08484 D72 -3.11605 0.00000 -0.00027 0.00014 -0.00013 -3.11618 D73 -3.06587 0.00001 -0.00032 0.00035 0.00003 -3.06584 D74 0.01627 0.00000 -0.00002 0.00007 0.00005 0.01632 D75 0.00222 0.00000 -0.00034 0.00033 -0.00001 0.00221 D76 3.13358 0.00000 -0.00013 0.00018 0.00005 3.13363 D77 -3.13183 -0.00000 -0.00019 0.00003 -0.00016 -3.13199 D78 -0.00048 -0.00000 0.00003 -0.00012 -0.00009 -0.00057 D79 -3.07766 -0.00001 -0.00113 -0.00030 -0.00143 -3.07909 D80 0.06466 -0.00001 -0.00112 -0.00028 -0.00139 0.06327 D81 0.07476 -0.00001 -0.00136 -0.00014 -0.00150 0.07327 D82 -3.06610 -0.00001 -0.00134 -0.00012 -0.00146 -3.06756 D83 -3.13855 0.00000 -0.00002 0.00001 -0.00001 -3.13856 D84 0.00838 -0.00000 -0.00011 -0.00001 -0.00011 0.00827 D85 0.00231 -0.00000 -0.00004 -0.00001 -0.00004 0.00227 D86 -3.13394 -0.00000 -0.00012 -0.00003 -0.00015 -3.13409 D87 3.13873 -0.00000 0.00002 -0.00002 0.00000 3.13873 D88 -0.00136 -0.00000 -0.00000 -0.00001 -0.00001 -0.00137 D89 -0.00215 0.00000 0.00004 0.00000 0.00004 -0.00211 D90 3.14095 0.00000 0.00001 0.00001 0.00002 3.14097 D91 -0.00075 0.00000 0.00002 0.00000 0.00002 -0.00073 D92 -3.14081 -0.00000 -0.00001 -0.00000 -0.00002 -3.14082 D93 3.13561 0.00000 0.00010 0.00002 0.00013 3.13574 D94 -0.00444 0.00000 0.00007 0.00001 0.00008 -0.00436 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14101 -0.00000 -0.00003 -0.00000 -0.00003 3.14098 D97 3.13907 0.00000 0.00003 0.00001 0.00004 3.13911 D98 -0.00212 -0.00000 0.00001 0.00001 0.00001 -0.00210 D99 0.00115 0.00000 0.00000 -0.00001 -0.00000 0.00115 D100 -3.14125 0.00000 0.00001 -0.00000 0.00000 -3.14125 D101 -3.14085 0.00000 0.00003 -0.00000 0.00002 -3.14083 D102 -0.00007 0.00000 0.00003 -0.00000 0.00003 -0.00004 D103 0.00043 -0.00000 -0.00002 0.00000 -0.00002 0.00042 D104 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14035 -0.00000 -0.00002 0.00000 -0.00002 -3.14037 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004581 0.000006 NO RMS Displacement 0.001014 0.000004 NO Predicted change in Energy=-8.007101D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228436 5.344337 7.761009 2 9 0 -0.190906 7.367845 1.406499 3 9 0 2.990258 10.101072 4.850463 4 8 0 2.751164 5.899751 5.089277 5 1 0 1.808037 5.709288 5.015098 6 7 0 4.879367 6.221185 1.536701 7 7 0 4.823797 8.229810 2.566521 8 7 0 4.702757 7.228796 3.466302 9 7 0 1.898814 7.717373 8.766786 10 7 0 -0.125939 9.167982 15.928490 11 6 0 4.930693 7.573245 1.429780 12 6 0 4.726307 6.043369 2.833468 13 6 0 4.434958 7.513310 4.851310 14 6 0 2.938475 7.292698 5.172160 15 6 0 2.056772 8.058130 4.144528 16 6 0 1.277135 7.347910 3.232752 17 6 0 0.556853 8.059508 2.290944 18 6 0 0.541100 9.451059 2.267312 19 6 0 1.346117 10.158375 3.144461 20 6 0 2.095389 9.443902 4.035533 21 6 0 2.583791 7.821431 6.499688 22 6 0 2.227801 7.105417 7.620366 23 6 0 1.791778 5.503082 9.372481 24 6 0 1.658535 6.848745 9.748882 25 6 0 1.278598 7.324084 11.084311 26 6 0 1.093411 6.438834 12.149180 27 6 0 0.732011 6.908971 13.397901 28 6 0 0.551832 8.280571 13.594894 29 6 0 0.736777 9.174845 12.536074 30 6 0 1.097672 8.694727 11.292299 31 6 0 0.177772 8.770182 14.883156 32 1 0 5.057018 8.086966 0.491285 33 1 0 4.632630 5.106791 3.354701 34 1 0 1.258063 6.269292 3.200345 35 1 0 -0.143036 9.937449 1.578129 36 1 0 2.592553 8.895466 6.619281 37 1 0 1.641728 4.629087 9.984499 38 1 0 1.233926 5.376237 12.015556 39 1 0 0.590400 6.222038 14.218903 40 1 0 0.596627 10.234067 12.693470 41 1 0 1.242344 9.375465 10.466863 42 1 0 4.713690 8.543900 5.034648 43 1 0 5.019496 6.849415 5.484696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094195 0.000000 3 F 5.628338 5.426898 0.000000 4 O 2.778467 4.936996 4.214890 0.000000 5 H 2.801776 4.446187 4.551101 0.965022 0.000000 6 N 6.821899 5.199947 5.440889 4.153717 4.668442 7 N 6.484178 5.218800 3.475612 4.011144 4.630698 8 N 5.302636 5.311314 3.619189 2.865156 3.617606 9 N 2.598372 7.659172 4.712840 4.189787 4.256266 10 N 9.320466 14.633282 11.545736 11.681078 11.610553 11 C 7.235654 5.125769 4.675069 4.576336 5.106841 12 C 5.568543 5.288616 4.852534 3.001748 3.658883 13 C 4.247297 5.769446 2.963726 2.344219 3.190930 14 C 3.316987 4.896823 2.827214 1.407926 1.951856 15 C 4.524718 3.609065 2.354433 2.456284 2.517304 16 C 5.042260 2.343234 3.623766 2.777879 2.478648 17 C 6.331505 1.348994 4.079287 4.160555 3.809201 18 C 7.063496 2.369939 3.618502 5.045756 4.812100 19 C 6.727999 3.629051 2.370006 4.887980 4.848405 20 C 5.541056 4.055734 1.377234 3.755186 3.871622 21 C 2.802356 5.817668 2.842873 2.389587 2.695727 22 C 1.766687 6.673167 4.150621 2.852008 2.985431 23 C 1.677114 8.418150 6.559460 4.407222 4.362289 24 C 2.557278 8.560681 6.028733 4.879175 4.871285 25 C 3.983206 9.788841 7.035788 6.335425 6.302636 26 C 4.662859 10.858993 8.383394 7.271931 7.206806 27 C 6.038371 12.035617 9.399357 8.609805 8.536302 28 C 6.742900 12.245069 9.258792 9.102246 9.044470 29 C 6.300722 11.313413 8.062549 8.380859 8.350016 30 C 4.997375 10.057340 6.859807 7.001672 6.987182 31 C 8.164963 13.554437 10.504108 10.525293 10.459703 32 H 8.268722 5.375449 5.227863 5.589490 6.055915 33 H 5.025149 5.672244 5.466035 2.679077 3.331403 34 H 4.753611 2.554254 4.517292 2.435975 1.977222 35 H 8.059067 2.575775 4.533483 6.083384 5.787641 36 H 3.747885 6.103635 2.177240 3.367547 3.652478 37 H 2.408261 9.189203 7.623614 5.177706 5.088167 38 H 4.369352 10.888009 8.760555 7.109811 7.031851 39 H 6.719964 12.887243 10.419880 9.387377 9.298149 40 H 7.134524 11.671810 8.201215 9.013993 8.994360 41 H 4.954192 9.390151 5.926691 6.578416 6.594134 42 H 4.883312 6.213021 2.330006 3.293329 4.059338 43 H 3.903444 6.636924 3.885015 2.490692 3.440041 6 7 8 9 10 6 N 0.000000 7 N 2.257917 0.000000 8 N 2.183994 1.351402 0.000000 9 N 7.962186 6.874693 6.016305 0.000000 10 N 15.519674 14.280135 13.504920 7.582473 0.000000 11 C 1.357252 1.317074 2.077986 7.940071 15.437788 12 C 1.317820 2.204833 1.343975 6.782424 14.310384 13 C 3.585209 2.425867 1.439066 4.669541 12.093123 14 C 4.258141 3.349921 2.454939 3.765976 11.340457 15 C 4.259362 3.189985 2.854649 4.637492 12.035687 16 C 4.137895 3.714891 3.435639 5.581085 12.902056 17 C 4.757356 4.279223 4.388629 6.622269 13.699547 18 C 5.457695 4.463459 4.867794 6.862377 13.680382 19 C 5.529034 4.018412 4.466884 6.154226 12.906558 20 C 4.937672 3.328096 3.468297 5.040267 12.101770 21 C 5.697517 4.544690 3.747354 2.370602 9.902431 22 C 6.695047 5.791788 4.837032 1.340522 8.878017 23 C 8.452711 7.934058 6.806969 2.298132 7.751799 24 C 8.843501 7.969475 6.991604 1.332952 6.837453 25 C 10.263469 9.270466 8.352725 2.431105 5.370172 26 C 11.269674 10.437947 9.436301 3.704582 4.818531 27 C 12.584184 11.653589 10.700737 4.843777 3.499012 28 C 12.975695 11.826973 10.996581 5.044025 2.586994 29 C 12.119050 10.816137 10.088453 4.205008 3.500401 30 C 10.751340 9.499440 8.740241 2.824052 4.818242 31 C 14.378117 13.174864 12.377233 6.440526 1.158968 32 H 2.146064 2.093179 3.116518 8.865368 16.319893 33 H 2.146597 3.226612 2.126094 6.601481 14.044124 34 H 3.985457 4.118230 3.585707 5.787293 13.127206 35 H 6.247950 5.344378 5.863763 7.795811 14.370985 36 H 6.181740 4.674015 4.143914 2.545771 9.701847 37 H 9.185988 8.838392 7.656062 3.329629 7.684871 38 H 11.126975 10.503062 9.410340 4.059249 5.615836 39 H 13.387811 12.559093 11.556101 5.802892 3.480577 40 H 12.606291 11.155317 10.537200 4.842343 3.481952 41 H 10.145206 8.749556 8.098796 2.463836 5.634236 42 H 4.202152 2.490467 2.046785 4.747160 11.936804 43 H 4.000122 3.234121 2.078020 4.611304 11.871145 11 12 13 14 15 11 C 0.000000 12 C 2.086297 0.000000 13 C 3.457776 2.513424 0.000000 14 C 4.248888 3.197913 1.546311 0.000000 15 C 3.983013 3.592291 2.540106 1.555414 0.000000 16 C 4.080438 3.709183 3.552314 2.554290 1.394124 17 C 4.484254 4.662992 4.679049 3.815957 2.384436 18 C 4.847285 5.426678 5.059056 4.340976 2.785938 19 C 4.740487 5.334386 4.410288 3.854773 2.432323 20 C 4.281152 4.464338 3.141060 2.574955 1.390588 21 C 5.592273 4.603591 2.497781 1.472308 2.424986 22 C 6.771104 5.503170 3.564490 2.556139 3.608097 23 C 8.787768 7.187633 5.609671 4.707477 5.824945 24 C 8.968800 7.608075 5.668896 4.773020 5.747172 25 C 10.325206 9.033458 6.989186 6.140824 7.021750 26 C 11.441904 10.006839 8.098107 7.267197 8.223420 27 C 12.700635 11.327442 9.333877 8.525172 9.418094 28 C 12.948543 11.757535 9.597793 8.809904 9.572030 29 C 11.979309 10.948200 8.688662 7.913103 8.567818 30 C 10.640445 9.578545 7.349800 6.542962 7.239873 31 C 14.318389 13.165093 10.970018 10.203327 10.925008 32 H 1.077329 3.125935 4.441380 5.199007 4.727418 33 H 3.142859 1.075936 2.840818 3.309306 3.996157 34 H 4.280585 3.494905 3.790241 2.785533 2.174708 35 H 5.599482 6.360051 6.127658 5.422866 3.867480 36 H 5.843466 5.198052 2.903538 2.186935 2.666945 37 H 9.626453 7.915307 6.516940 5.651105 6.784974 38 H 11.425917 9.846448 8.132656 7.308240 8.355998 39 H 13.572973 12.114693 10.207831 9.407621 10.344783 40 H 12.358593 11.481979 9.145205 8.408686 8.941540 41 H 9.925764 9.028266 6.722711 5.937058 6.509270 42 H 3.739564 3.331367 1.083245 2.176191 2.843853 43 H 4.119972 2.786518 1.087943 2.150542 3.469118 16 17 18 19 20 16 C 0.000000 17 C 1.382816 0.000000 18 C 2.428386 1.391840 0.000000 19 C 2.812698 2.399306 1.384824 0.000000 20 C 2.388970 2.706886 2.354246 1.365976 0.000000 21 C 3.550274 4.677466 4.974061 4.272084 2.990486 22 C 4.495968 5.666136 6.082942 5.489230 4.282180 23 C 6.431525 7.629451 8.223998 7.788363 6.641178 24 C 6.546341 7.635476 7.999662 7.393892 6.290312 25 C 7.851596 8.853535 9.099858 8.430836 7.405812 26 C 8.964534 10.004964 10.345524 9.745964 8.710089 27 C 10.189215 11.167763 11.418787 10.773523 9.794826 28 C 10.429282 11.306113 11.387901 10.647469 9.752809 29 C 9.496394 10.307233 10.274341 9.462613 8.612631 30 C 8.173275 9.039933 9.073710 8.281984 7.363243 31 C 11.788273 12.617946 12.639427 11.878092 11.036397 32 H 4.727510 4.846752 5.040687 5.010076 4.813960 33 H 4.036933 5.144130 6.065945 6.030246 5.070666 34 H 1.079273 2.126871 3.392378 3.890481 3.387743 35 H 3.385318 2.127114 1.086090 2.172505 3.360502 36 H 3.948903 4.855657 4.843220 3.901656 2.687695 37 H 7.287731 8.493265 9.166121 8.800372 7.666710 38 H 9.001500 10.110710 10.588316 10.078579 8.998265 39 H 11.065022 12.068705 12.380208 11.777484 10.786400 40 H 9.914544 10.627457 10.455666 9.578676 8.822160 41 H 7.512959 8.309470 8.229830 7.364869 6.488017 42 H 4.060435 5.004182 5.088378 4.185676 2.943422 43 H 4.396023 5.619570 6.097225 5.469885 4.169154 21 22 23 24 25 21 C 0.000000 22 C 1.376707 0.000000 23 C 3.775575 2.414022 0.000000 24 C 3.515604 2.218225 1.403653 0.000000 25 C 4.792667 3.598294 2.551425 1.467539 0.000000 26 C 6.004129 4.716071 3.012210 2.499765 1.397106 27 C 7.200487 5.971256 4.393591 3.765291 2.413250 28 C 7.394702 6.315445 5.203911 4.250497 2.783178 29 C 6.456094 5.538039 4.960161 3.745507 2.413815 30 C 5.093163 4.157666 3.788678 2.470699 1.398090 31 C 8.773345 7.728013 6.606550 5.678499 4.211204 32 H 6.502943 7.732509 9.808867 9.939113 11.272562 33 H 4.632273 5.289008 6.666420 7.263965 8.712795 34 H 3.879736 4.601748 6.242370 6.586310 7.954240 35 H 6.011228 7.081659 9.173823 8.918910 9.960834 36 H 1.080708 2.083144 4.441804 3.854329 4.912455 37 H 4.818968 3.473445 1.077473 2.232192 2.933336 38 H 6.182710 4.826546 2.704280 2.736126 2.159472 39 H 8.131294 6.855810 5.044603 4.638401 3.393197 40 H 6.937764 6.179447 5.902506 4.610710 3.394477 41 H 4.466876 3.771842 4.061392 2.659516 2.142597 42 H 2.684172 3.864559 6.049872 5.867838 7.063020 43 H 2.812061 3.524228 5.229307 5.429488 6.750950 26 27 28 29 30 26 C 0.000000 27 C 1.382369 0.000000 28 C 2.403204 1.397340 0.000000 29 C 2.786150 2.424244 1.398224 0.000000 30 C 2.413155 2.784995 2.402376 1.381208 0.000000 31 C 3.707857 2.444846 1.428026 2.446432 3.707582 32 H 12.423084 13.662873 13.857805 12.842309 11.519882 33 H 9.573049 10.923761 11.471153 10.771460 9.400781 34 H 8.951955 10.231133 10.610875 9.791314 8.449152 35 H 11.203402 12.232923 12.150339 11.019628 9.871616 36 H 6.233959 7.304620 7.293958 6.207286 4.910404 37 H 2.874314 4.204375 5.249396 5.290879 4.305318 38 H 1.080145 2.124164 3.375606 3.866203 3.399123 39 H 2.140975 1.079803 2.151379 3.401825 3.864781 40 H 3.866114 3.401590 2.151910 1.079984 2.141003 41 H 3.387650 3.864586 3.385289 2.139505 1.079666 42 H 8.255562 9.405891 9.521987 8.513832 7.228869 43 H 7.745842 9.000272 9.369287 8.571537 7.246664 31 32 33 34 35 31 C 0.000000 32 H 15.211830 0.000000 33 H 12.890751 4.154599 0.000000 34 H 11.996231 5.007494 3.572525 0.000000 35 H 13.359983 5.625485 7.021286 4.248534 0.000000 36 H 8.610371 6.654291 5.401245 4.512956 5.829441 37 H 6.579413 10.665001 7.288890 6.990152 10.101047 38 H 4.566997 12.440775 9.307749 8.860365 11.473471 39 H 2.665434 14.555965 11.645355 11.038869 13.195885 40 H 2.667043 13.168084 11.392580 10.309042 11.143872 41 H 4.582938 10.757514 8.960941 7.902584 9.013583 42 H 10.845223 4.579171 3.826554 4.525469 6.121870 43 H 10.745356 5.144618 2.779079 4.438827 7.172794 36 37 38 39 40 36 H 0.000000 37 H 5.516408 0.000000 38 H 6.584119 2.202209 0.000000 39 H 8.301210 4.644670 2.446272 0.000000 40 H 6.532331 6.312413 4.946132 4.292244 0.000000 41 H 4.105770 4.787514 4.288630 4.944385 2.472231 42 H 2.670933 7.018814 8.418784 10.331656 8.858015 43 H 3.371003 6.048752 7.691093 9.813097 9.109559 41 42 43 41 H 0.000000 42 H 6.500055 0.000000 43 H 6.743130 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356893 0.0584183 0.0556127 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0448300065 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0096386165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.001260 -0.000665 0.000299 Rot= 1.000000 0.000011 -0.000004 -0.000047 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2686 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2483 1703. Error on total polarization charges = 0.01008 SCF Done: E(RPW6B95D3) = -1756.80634940 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007780 -0.000016236 -0.000018366 2 9 0.000000782 0.000011653 0.000008310 3 9 0.000000948 0.000014990 0.000009523 4 8 0.000003644 0.000023976 -0.000019699 5 1 -0.000005272 -0.000001660 0.000010811 6 7 0.000001492 -0.000005338 0.000024140 7 7 0.000003660 0.000015164 0.000004395 8 7 -0.000014977 0.000011443 0.000005526 9 7 -0.000007549 -0.000009899 -0.000001390 10 7 -0.000003060 -0.000003191 0.000001509 11 6 -0.000007986 -0.000013908 0.000010869 12 6 -0.000000511 -0.000014140 -0.000037286 13 6 0.000017475 -0.000007085 -0.000011257 14 6 0.000036902 -0.000027181 -0.000009903 15 6 -0.000023512 0.000012411 -0.000014479 16 6 -0.000007919 -0.000008566 0.000004917 17 6 0.000002382 -0.000020233 0.000006234 18 6 -0.000001058 0.000025595 0.000000765 19 6 0.000004435 -0.000009642 -0.000005617 20 6 -0.000013183 -0.000002770 -0.000005466 21 6 -0.000013296 0.000016739 0.000019391 22 6 -0.000011072 0.000022480 0.000010081 23 6 -0.000004639 0.000007355 0.000030052 24 6 0.000007304 -0.000006067 -0.000025984 25 6 0.000002597 -0.000011005 0.000002569 26 6 -0.000004696 0.000003551 0.000007730 27 6 0.000004610 -0.000012282 -0.000008831 28 6 -0.000007398 0.000008285 0.000011491 29 6 0.000004350 -0.000006591 -0.000007796 30 6 0.000003953 0.000012800 0.000010706 31 6 0.000018347 0.000001164 -0.000005058 32 1 -0.000002061 0.000001692 0.000003681 33 1 -0.000003291 -0.000000100 -0.000004742 34 1 0.000003533 0.000003968 -0.000000622 35 1 0.000005241 0.000001882 0.000003281 36 1 0.000005075 -0.000006539 -0.000005659 37 1 0.000002600 0.000001619 -0.000003081 38 1 -0.000002155 0.000001285 0.000000974 39 1 0.000001187 0.000000046 0.000000083 40 1 0.000003266 -0.000000048 0.000001867 41 1 0.000002804 -0.000002997 0.000000331 42 1 -0.000007528 -0.000009967 -0.000002018 43 1 -0.000003204 -0.000002655 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037286 RMS 0.000011215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031698 RMS 0.000006648 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 DE= -9.22D-08 DEPred=-8.01D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.90D-03 DXMaxT set to 1.55D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00188 0.00511 0.00727 0.01104 0.01234 Eigenvalues --- 0.01249 0.01494 0.01632 0.01750 0.01834 Eigenvalues --- 0.01846 0.01897 0.02034 0.02100 0.02118 Eigenvalues --- 0.02126 0.02138 0.02182 0.02191 0.02203 Eigenvalues --- 0.02223 0.02225 0.02247 0.02255 0.02258 Eigenvalues --- 0.02261 0.02287 0.02356 0.02403 0.02439 Eigenvalues --- 0.02502 0.02538 0.02570 0.03272 0.04061 Eigenvalues --- 0.05446 0.05554 0.05914 0.06587 0.07709 Eigenvalues --- 0.08213 0.08521 0.09202 0.11976 0.12730 Eigenvalues --- 0.15834 0.15942 0.15964 0.16000 0.16002 Eigenvalues --- 0.16005 0.16010 0.16032 0.16076 0.16142 Eigenvalues --- 0.16230 0.17749 0.19822 0.22006 0.22053 Eigenvalues --- 0.22977 0.23015 0.23291 0.23611 0.23768 Eigenvalues --- 0.23808 0.24061 0.24901 0.24965 0.25037 Eigenvalues --- 0.25088 0.25369 0.25698 0.25873 0.26807 Eigenvalues --- 0.28006 0.28279 0.31962 0.33545 0.34805 Eigenvalues --- 0.34899 0.35121 0.35461 0.35718 0.35809 Eigenvalues --- 0.35877 0.35911 0.35947 0.36037 0.36148 Eigenvalues --- 0.36314 0.36397 0.36752 0.37338 0.39729 Eigenvalues --- 0.41018 0.41507 0.41908 0.42209 0.42954 Eigenvalues --- 0.43728 0.44869 0.45614 0.46143 0.46436 Eigenvalues --- 0.47060 0.47221 0.47359 0.47883 0.49172 Eigenvalues --- 0.49704 0.50601 0.52238 0.52481 0.54027 Eigenvalues --- 0.54136 0.54994 0.55042 0.57063 0.57940 Eigenvalues --- 0.60730 0.70571 1.28893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.16963977D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.80087 -0.36316 -0.45732 -0.09424 0.11385 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00092746 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33856 0.00001 -0.00009 0.00006 -0.00002 3.33853 R2 3.16929 0.00002 0.00005 0.00002 0.00007 3.16936 R3 2.54923 -0.00001 0.00005 -0.00002 0.00002 2.54925 R4 2.60259 0.00001 -0.00006 0.00002 -0.00004 2.60256 R5 1.82363 0.00000 0.00004 -0.00001 0.00002 1.82365 R6 2.66059 -0.00002 -0.00012 -0.00001 -0.00012 2.66047 R7 2.56483 -0.00000 -0.00002 0.00001 -0.00001 2.56482 R8 2.49032 -0.00003 0.00001 -0.00003 -0.00002 2.49030 R9 2.55378 -0.00001 0.00001 -0.00000 0.00001 2.55379 R10 2.48891 -0.00000 0.00001 -0.00001 0.00000 2.48891 R11 2.53975 0.00002 0.00002 0.00001 0.00003 2.53977 R12 2.71944 -0.00001 -0.00001 -0.00002 -0.00003 2.71941 R13 2.53322 -0.00001 0.00005 -0.00004 0.00001 2.53323 R14 2.51891 -0.00001 -0.00000 -0.00000 -0.00001 2.51891 R15 2.19013 0.00000 -0.00001 0.00001 -0.00000 2.19013 R16 2.03586 -0.00000 0.00000 -0.00000 -0.00000 2.03586 R17 2.03323 -0.00000 -0.00000 0.00000 0.00000 2.03323 R18 2.92210 -0.00000 0.00017 -0.00007 0.00010 2.92221 R19 2.04704 -0.00001 0.00001 -0.00002 -0.00001 2.04702 R20 2.05591 -0.00000 0.00001 -0.00001 0.00001 2.05592 R21 2.93931 0.00002 0.00008 0.00005 0.00013 2.93944 R22 2.78226 0.00002 -0.00008 0.00007 -0.00001 2.78225 R23 2.63451 -0.00001 0.00001 -0.00002 -0.00000 2.63451 R24 2.62783 0.00001 -0.00009 0.00005 -0.00005 2.62778 R25 2.61314 -0.00001 0.00000 -0.00001 -0.00001 2.61314 R26 2.03953 -0.00000 -0.00001 -0.00001 -0.00001 2.03952 R27 2.63020 0.00001 -0.00003 0.00002 -0.00000 2.63019 R28 2.61694 -0.00001 0.00001 -0.00003 -0.00002 2.61692 R29 2.05241 -0.00001 0.00000 -0.00001 -0.00001 2.05240 R30 2.58132 -0.00001 0.00007 -0.00004 0.00003 2.58135 R31 2.60160 0.00000 0.00000 0.00002 0.00002 2.60162 R32 2.04224 -0.00001 0.00001 -0.00002 -0.00001 2.04223 R33 2.65252 -0.00001 0.00004 -0.00004 -0.00000 2.65252 R34 2.03613 -0.00000 -0.00001 -0.00000 -0.00001 2.03612 R35 2.77325 0.00001 0.00003 -0.00000 0.00003 2.77327 R36 2.64015 0.00000 0.00002 -0.00001 0.00001 2.64016 R37 2.64201 0.00001 0.00001 -0.00000 0.00001 2.64202 R38 2.61230 -0.00001 -0.00003 0.00001 -0.00002 2.61228 R39 2.04118 -0.00000 -0.00000 -0.00000 -0.00001 2.04117 R40 2.64059 0.00001 -0.00000 0.00001 0.00001 2.64060 R41 2.04053 -0.00000 0.00001 -0.00001 0.00000 2.04054 R42 2.64226 0.00000 -0.00001 0.00000 -0.00001 2.64225 R43 2.69858 -0.00001 0.00002 -0.00002 -0.00000 2.69858 R44 2.61011 -0.00001 -0.00001 -0.00000 -0.00001 2.61010 R45 2.04087 0.00000 0.00001 -0.00000 0.00001 2.04088 R46 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55284 -0.00001 0.00003 -0.00002 0.00001 1.55285 A2 1.90690 0.00000 0.00001 0.00001 0.00002 1.90692 A3 1.78885 -0.00000 -0.00000 0.00001 0.00001 1.78886 A4 1.78510 -0.00002 0.00001 -0.00002 -0.00001 1.78509 A5 1.91586 0.00001 -0.00002 0.00002 0.00000 1.91587 A6 2.10717 -0.00001 0.00003 -0.00003 0.00000 2.10717 A7 2.25341 0.00001 -0.00005 0.00003 -0.00003 2.25339 A8 1.95719 0.00000 -0.00001 0.00000 -0.00001 1.95719 A9 2.01035 0.00001 0.00001 0.00000 0.00001 2.01036 A10 2.15087 -0.00000 -0.00001 0.00002 0.00001 2.15088 A11 2.12194 -0.00001 -0.00000 -0.00002 -0.00002 2.12192 A12 1.92449 -0.00000 0.00001 -0.00002 -0.00001 1.92448 A13 2.21965 -0.00000 -0.00003 0.00001 -0.00002 2.21963 A14 2.13904 0.00000 0.00002 0.00001 0.00003 2.13907 A15 1.93006 -0.00000 0.00007 -0.00003 0.00003 1.93010 A16 1.87874 0.00000 0.00004 -0.00000 0.00003 1.87878 A17 1.91738 0.00000 -0.00001 0.00001 0.00000 1.91738 A18 1.92798 -0.00000 -0.00009 0.00003 -0.00006 1.92792 A19 1.88821 -0.00000 -0.00006 -0.00000 -0.00006 1.88816 A20 1.92174 0.00000 0.00005 0.00000 0.00005 1.92179 A21 1.83143 -0.00001 0.00007 -0.00011 -0.00004 1.83139 A22 1.95257 -0.00000 0.00003 -0.00010 -0.00007 1.95250 A23 1.95663 0.00001 0.00014 -0.00002 0.00012 1.95675 A24 1.91909 0.00002 -0.00021 0.00013 -0.00008 1.91902 A25 1.94872 0.00001 -0.00033 0.00021 -0.00012 1.94860 A26 1.85712 -0.00002 0.00027 -0.00010 0.00017 1.85729 A27 2.09255 -0.00002 -0.00007 -0.00008 -0.00015 2.09240 A28 2.12521 0.00002 -0.00005 0.00010 0.00005 2.12527 A29 2.06229 0.00000 0.00010 -0.00001 0.00009 2.06238 A30 2.06527 -0.00001 -0.00007 0.00002 -0.00005 2.06523 A31 2.13963 0.00000 0.00003 -0.00005 -0.00002 2.13961 A32 2.07674 0.00001 0.00004 0.00002 0.00006 2.07680 A33 2.06169 0.00000 -0.00002 0.00002 0.00001 2.06170 A34 2.08888 -0.00001 -0.00005 0.00000 -0.00004 2.08883 A35 2.13170 0.00000 0.00006 -0.00002 0.00004 2.13174 A36 2.08670 -0.00000 -0.00005 0.00000 -0.00005 2.08666 A37 2.05516 0.00000 0.00009 -0.00002 0.00007 2.05523 A38 2.14048 -0.00000 -0.00004 0.00002 -0.00002 2.14045 A39 2.05432 0.00000 0.00006 0.00002 0.00008 2.05440 A40 2.03441 0.00001 0.00004 0.00006 0.00010 2.03450 A41 2.08613 -0.00001 0.00004 -0.00006 -0.00001 2.08611 A42 2.16173 -0.00000 -0.00008 -0.00000 -0.00009 2.16164 A43 2.22622 0.00000 -0.00007 0.00005 -0.00002 2.22620 A44 2.04286 -0.00001 0.00007 -0.00005 0.00001 2.04287 A45 2.01407 0.00001 0.00000 0.00001 0.00001 2.01407 A46 1.96824 -0.00000 0.00001 -0.00001 0.00000 1.96825 A47 2.19340 -0.00001 0.00000 -0.00000 -0.00000 2.19340 A48 2.12022 0.00001 -0.00001 0.00001 -0.00000 2.12022 A49 1.95317 -0.00000 -0.00004 0.00000 -0.00004 1.95313 A50 2.10048 0.00000 -0.00002 -0.00001 -0.00003 2.10045 A51 2.22952 0.00000 0.00006 0.00001 0.00007 2.22958 A52 1.99330 0.00001 0.00001 0.00002 0.00003 1.99333 A53 2.10140 -0.00001 -0.00002 -0.00002 -0.00004 2.10136 A54 2.18844 -0.00000 0.00001 0.00000 0.00001 2.18845 A55 2.12077 0.00001 0.00001 0.00003 0.00003 2.12080 A56 2.07878 -0.00000 0.00001 -0.00002 -0.00001 2.07878 A57 2.08363 -0.00000 -0.00002 -0.00000 -0.00002 2.08361 A58 2.10327 0.00000 0.00002 0.00000 0.00002 2.10329 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07183 -0.00000 -0.00002 -0.00000 -0.00002 2.07180 A61 2.08850 0.00000 -0.00000 0.00001 0.00000 2.08850 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09989 A63 2.09480 -0.00000 0.00000 -0.00001 -0.00001 2.09479 A64 2.09900 -0.00000 -0.00000 -0.00001 -0.00001 2.09899 A65 2.09151 0.00000 0.00001 0.00000 0.00001 2.09152 A66 2.09267 0.00000 -0.00001 0.00001 0.00000 2.09268 A67 2.08765 0.00000 0.00001 0.00000 0.00001 2.08767 A68 2.09411 -0.00000 -0.00001 -0.00000 -0.00001 2.09410 A69 2.10142 -0.00000 -0.00001 0.00000 -0.00000 2.10142 A70 2.10431 0.00000 -0.00000 0.00001 0.00000 2.10431 A71 2.07951 -0.00000 0.00001 -0.00002 -0.00001 2.07950 A72 2.09937 0.00000 -0.00001 0.00001 0.00000 2.09937 A73 3.14201 -0.00000 0.00007 -0.00008 -0.00001 3.14200 A74 3.14145 -0.00001 0.00027 -0.00031 -0.00004 3.14141 D1 -0.00582 -0.00000 -0.00002 -0.00012 -0.00014 -0.00596 D2 3.08081 -0.00000 0.00005 -0.00018 -0.00013 3.08068 D3 0.00199 0.00000 0.00004 0.00014 0.00017 0.00216 D4 3.13681 0.00000 0.00015 0.00006 0.00021 3.13702 D5 -2.84764 -0.00001 -0.00114 -0.00002 -0.00116 -2.84880 D6 -0.76739 0.00000 -0.00133 0.00002 -0.00131 -0.76870 D7 1.31728 -0.00002 -0.00086 -0.00019 -0.00105 1.31623 D8 0.00313 0.00000 0.00004 0.00016 0.00020 0.00334 D9 3.13673 0.00000 -0.00001 -0.00001 -0.00002 3.13672 D10 -0.01128 -0.00000 -0.00004 -0.00012 -0.00015 -0.01144 D11 3.13335 -0.00000 -0.00000 -0.00002 -0.00003 3.13332 D12 -0.01283 0.00000 0.00000 0.00005 0.00006 -0.01277 D13 -3.04081 -0.00000 0.00036 -0.00012 0.00024 -3.04058 D14 0.00599 -0.00000 -0.00002 -0.00014 -0.00016 0.00583 D15 -3.12775 0.00000 0.00002 0.00003 0.00005 -3.12770 D16 0.01596 0.00000 0.00002 0.00004 0.00007 0.01603 D17 -3.12850 -0.00000 -0.00001 -0.00004 -0.00005 -3.12855 D18 3.03164 0.00000 -0.00037 0.00023 -0.00013 3.03151 D19 -0.11282 0.00000 -0.00040 0.00015 -0.00025 -0.11307 D20 1.75937 0.00000 -0.00015 0.00018 0.00002 1.75939 D21 -0.34821 0.00000 -0.00011 0.00016 0.00006 -0.34816 D22 -2.44080 0.00000 -0.00018 0.00016 -0.00003 -2.44083 D23 -1.24430 -0.00000 0.00028 -0.00004 0.00024 -1.24406 D24 2.93130 0.00000 0.00032 -0.00005 0.00027 2.93158 D25 0.83872 -0.00000 0.00025 -0.00006 0.00019 0.83891 D26 0.00816 -0.00000 -0.00000 0.00006 0.00006 0.00822 D27 -3.08108 0.00000 -0.00007 0.00012 0.00005 -3.08103 D28 -0.00673 0.00000 0.00003 0.00004 0.00007 -0.00665 D29 -3.13870 0.00000 -0.00004 0.00001 -0.00004 -3.13874 D30 1.21144 -0.00000 -0.00006 -0.00001 -0.00007 1.21136 D31 -0.89113 0.00000 -0.00003 0.00010 0.00007 -0.89106 D32 -2.94831 0.00000 -0.00003 0.00001 -0.00002 -2.94833 D33 -2.99374 -0.00000 -0.00003 -0.00002 -0.00005 -2.99379 D34 1.18689 0.00000 -0.00000 0.00010 0.00009 1.18698 D35 -0.87030 0.00000 0.00000 0.00001 0.00001 -0.87030 D36 -0.88911 -0.00000 -0.00006 0.00000 -0.00006 -0.88916 D37 -2.99167 0.00000 -0.00003 0.00012 0.00008 -2.99158 D38 1.23433 0.00000 -0.00003 0.00003 -0.00000 1.23433 D39 -0.06922 -0.00000 0.00003 -0.00012 -0.00009 -0.06931 D40 -3.12422 -0.00000 0.00017 -0.00020 -0.00003 -3.12425 D41 1.95851 -0.00001 0.00001 -0.00023 -0.00023 1.95828 D42 -1.09649 -0.00001 0.00015 -0.00031 -0.00016 -1.09666 D43 -2.21156 0.00000 -0.00035 0.00003 -0.00032 -2.21187 D44 1.01663 0.00000 -0.00020 -0.00005 -0.00025 1.01637 D45 0.10566 0.00000 0.00052 -0.00011 0.00041 0.10607 D46 -3.02671 0.00000 0.00034 0.00001 0.00034 -3.02637 D47 -1.94371 0.00001 0.00055 -0.00010 0.00045 -1.94326 D48 1.20710 0.00001 0.00037 0.00002 0.00039 1.20749 D49 2.24545 -0.00001 0.00082 -0.00032 0.00051 2.24596 D50 -0.88693 -0.00001 0.00064 -0.00020 0.00044 -0.88648 D51 -3.08678 0.00000 0.00020 -0.00001 0.00019 -3.08659 D52 -0.00553 -0.00000 0.00026 -0.00010 0.00016 -0.00537 D53 -0.02869 0.00000 0.00005 0.00007 0.00012 -0.02856 D54 3.05256 0.00000 0.00011 -0.00002 0.00010 3.05266 D55 0.04003 -0.00001 -0.00034 -0.00004 -0.00038 0.03965 D56 3.13509 -0.00001 -0.00037 -0.00003 -0.00040 3.13469 D57 -3.01641 -0.00001 -0.00019 -0.00012 -0.00030 -3.01672 D58 0.07864 -0.00001 -0.00022 -0.00010 -0.00032 0.07832 D59 3.13593 0.00000 0.00017 -0.00013 0.00004 3.13597 D60 -0.05175 0.00000 0.00015 -0.00001 0.00014 -0.05161 D61 0.05246 0.00000 0.00011 -0.00004 0.00007 0.05253 D62 -3.13522 0.00000 0.00009 0.00008 0.00017 -3.13505 D63 -3.10137 -0.00000 -0.00023 0.00010 -0.00014 -3.10150 D64 0.08325 -0.00000 -0.00030 0.00008 -0.00022 0.08303 D65 0.08701 -0.00000 -0.00021 -0.00002 -0.00024 0.08678 D66 -3.01156 -0.00000 -0.00028 -0.00004 -0.00032 -3.01188 D67 -0.03814 0.00000 0.00006 -0.00000 0.00006 -0.03809 D68 3.05823 0.00000 0.00013 0.00002 0.00015 3.05838 D69 3.04943 0.00001 0.00013 0.00008 0.00021 3.04964 D70 -0.04433 0.00000 0.00017 0.00006 0.00023 -0.04410 D71 0.08484 0.00001 -0.00020 0.00025 0.00005 0.08489 D72 -3.11618 0.00000 -0.00013 0.00018 0.00005 -3.11613 D73 -3.06584 0.00001 -0.00002 0.00013 0.00011 -3.06573 D74 0.01632 0.00000 0.00005 0.00007 0.00012 0.01644 D75 0.00221 -0.00000 -0.00005 -0.00013 -0.00018 0.00203 D76 3.13363 -0.00000 0.00003 -0.00010 -0.00006 3.13356 D77 -3.13199 -0.00000 -0.00017 -0.00005 -0.00022 -3.13221 D78 -0.00057 -0.00000 -0.00009 -0.00001 -0.00010 -0.00068 D79 -3.07909 -0.00001 -0.00153 -0.00012 -0.00165 -3.08073 D80 0.06327 -0.00001 -0.00149 -0.00011 -0.00160 0.06167 D81 0.07327 -0.00001 -0.00161 -0.00016 -0.00177 0.07150 D82 -3.06756 -0.00001 -0.00157 -0.00015 -0.00173 -3.06929 D83 -3.13856 0.00000 -0.00001 0.00001 0.00000 -3.13855 D84 0.00827 -0.00000 -0.00012 0.00000 -0.00012 0.00815 D85 0.00227 -0.00000 -0.00005 0.00001 -0.00004 0.00223 D86 -3.13409 -0.00000 -0.00016 -0.00000 -0.00016 -3.13425 D87 3.13873 -0.00000 0.00001 -0.00001 -0.00000 3.13873 D88 -0.00137 -0.00000 -0.00001 -0.00001 -0.00002 -0.00140 D89 -0.00211 0.00000 0.00005 -0.00001 0.00004 -0.00207 D90 3.14097 0.00000 0.00002 -0.00001 0.00002 3.14099 D91 -0.00073 -0.00000 0.00003 -0.00001 0.00001 -0.00071 D92 -3.14082 -0.00000 -0.00002 -0.00001 -0.00002 -3.14084 D93 3.13574 0.00000 0.00014 0.00000 0.00014 3.13588 D94 -0.00436 0.00000 0.00009 0.00001 0.00010 -0.00426 D95 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00098 D96 3.14098 0.00000 -0.00003 0.00002 -0.00001 3.14098 D97 3.13911 0.00000 0.00004 0.00000 0.00005 3.13915 D98 -0.00210 0.00000 0.00002 0.00001 0.00003 -0.00207 D99 0.00115 -0.00000 -0.00000 -0.00001 -0.00001 0.00114 D100 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14083 -0.00000 0.00002 -0.00002 0.00001 -3.14082 D102 -0.00004 -0.00000 0.00003 -0.00001 0.00002 -0.00002 D103 0.00042 0.00000 -0.00002 0.00001 -0.00001 0.00040 D104 3.14051 0.00000 0.00000 0.00000 0.00001 3.14051 D105 -3.14037 -0.00000 -0.00003 -0.00000 -0.00003 -3.14040 D106 -0.00028 -0.00000 -0.00000 -0.00000 -0.00001 -0.00029 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004672 0.000006 NO RMS Displacement 0.000927 0.000004 NO Predicted change in Energy=-5.619811D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229152 5.344352 7.761259 2 9 0 -0.190062 7.367242 1.405388 3 9 0 2.988889 10.101397 4.850743 4 8 0 2.750782 5.899894 5.089108 5 1 0 1.807603 5.709275 5.015831 6 7 0 4.879288 6.221539 1.536942 7 7 0 4.823707 8.230131 2.566833 8 7 0 4.702567 7.229080 3.466564 9 7 0 1.898497 7.717314 8.766864 10 7 0 -0.125813 9.167974 15.928647 11 6 0 4.930547 7.573599 1.430065 12 6 0 4.726078 6.043667 2.833672 13 6 0 4.434503 7.513529 4.851515 14 6 0 2.937937 7.292785 5.172155 15 6 0 2.056381 8.058163 4.144254 16 6 0 1.277251 7.347690 3.232244 17 6 0 0.557270 8.059093 2.290064 18 6 0 0.541426 9.450636 2.266143 19 6 0 1.345887 10.158129 3.143642 20 6 0 2.094762 9.443918 4.035283 21 6 0 2.583199 7.821493 6.499674 22 6 0 2.227664 7.105406 7.620462 23 6 0 1.792788 5.503022 9.372857 24 6 0 1.658801 6.848662 9.749076 25 6 0 1.278824 7.323996 11.084511 26 6 0 1.092325 6.438653 12.149079 27 6 0 0.730915 6.908801 13.397781 28 6 0 0.552023 8.280530 13.595086 29 6 0 0.738254 9.174896 12.536573 30 6 0 1.099149 8.694764 11.292807 31 6 0 0.177947 8.770169 14.883332 32 1 0 5.056973 8.087361 0.491607 33 1 0 4.632369 5.107055 3.354840 34 1 0 1.258408 6.269071 3.199972 35 1 0 -0.142254 9.936902 1.576429 36 1 0 2.591568 8.895533 6.619189 37 1 0 1.643485 4.628993 9.985002 38 1 0 1.231706 5.375941 12.015209 39 1 0 0.588272 6.221783 14.218536 40 1 0 0.599099 10.234216 12.694206 41 1 0 1.244811 9.375582 10.467613 42 1 0 4.713071 8.544138 5.034956 43 1 0 5.018950 6.849631 5.484987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.095194 0.000000 3 F 5.628302 5.426952 0.000000 4 O 2.778690 4.936746 4.214990 0.000000 5 H 2.801473 4.446888 4.551200 0.965035 0.000000 6 N 6.821642 5.198870 5.441340 4.153538 4.669083 7 N 6.483942 5.218372 3.476268 4.011097 4.631327 8 N 5.302300 5.310871 3.619786 2.865109 3.618128 9 N 2.598370 7.660023 4.712622 4.189904 4.255670 10 N 9.320524 14.634610 11.545241 11.681213 11.609920 11 C 7.235406 5.124824 4.675558 4.576162 5.107465 12 C 5.568195 5.287747 4.852997 3.001575 3.659389 13 C 4.246824 5.769210 2.964264 2.344181 3.191071 14 C 3.316961 4.896780 2.827402 1.407860 1.951819 15 C 4.525190 3.609052 2.354465 2.456230 2.517699 16 C 5.042961 2.343244 3.623830 2.777652 2.479286 17 C 6.332376 1.349005 4.079320 4.160322 3.809827 18 C 7.064438 2.369916 3.618525 5.045607 4.812667 19 C 6.728670 3.629011 2.369993 4.887856 4.848771 20 C 5.541426 4.055780 1.377213 3.755132 3.871885 21 C 2.802352 5.817995 2.842801 2.389628 2.695330 22 C 1.766674 6.673912 4.150514 2.852134 2.984918 23 C 1.677152 8.419475 6.559361 4.407467 4.361930 24 C 2.557277 8.561796 6.028522 4.879332 4.870724 25 C 3.983230 9.790041 7.035491 6.335581 6.302048 26 C 4.662922 10.859728 8.383219 7.272134 7.206029 27 C 6.038427 12.036439 9.399094 8.609983 8.535527 28 C 6.742955 12.246367 9.258369 9.102396 9.043862 29 C 6.300752 11.315152 8.061994 8.380969 8.349587 30 C 4.997399 10.059097 6.859294 7.001790 6.986807 31 C 8.165022 13.555759 10.503637 10.525434 10.459083 32 H 8.268525 5.374471 5.228325 5.589324 6.056591 33 H 5.024768 5.671388 5.466462 2.678927 3.331796 34 H 4.754239 2.554325 4.517337 2.435633 1.977961 35 H 8.060224 2.575791 4.533459 6.083257 5.788286 36 H 3.747874 6.103839 2.177010 3.367543 3.652067 37 H 2.408272 9.190738 7.623511 5.177940 5.087888 38 H 4.369438 10.888296 8.760547 7.110063 7.030936 39 H 6.720030 12.887771 10.419688 9.387572 9.297269 40 H 7.134551 11.673891 8.200527 9.014078 8.994054 41 H 4.954200 9.392348 5.926031 6.578500 6.593972 42 H 4.882746 6.212855 2.330621 3.293256 4.059379 43 H 3.902595 6.636630 3.885537 2.490644 3.439952 6 7 8 9 10 6 N 0.000000 7 N 2.257920 0.000000 8 N 2.183989 1.351405 0.000000 9 N 7.962049 6.874607 6.016175 0.000000 10 N 15.519461 14.279894 13.504669 7.582439 0.000000 11 C 1.357246 1.317076 2.077979 7.939937 15.437542 12 C 1.317809 2.204850 1.343990 6.782262 14.310154 13 C 3.585173 2.425855 1.439048 4.669348 12.092829 14 C 4.258073 3.349993 2.454998 3.765978 11.340415 15 C 4.259115 3.189972 2.854635 4.637848 12.036012 16 C 4.137262 3.714677 3.435369 5.581629 12.902739 17 C 4.756431 4.278824 4.388229 6.623038 13.700626 18 C 5.456725 4.462956 4.867382 6.863339 13.681708 19 C 5.528395 4.018099 4.466644 6.154964 12.907465 20 C 4.937511 3.328177 3.468371 5.040589 12.102033 21 C 5.697419 4.544678 3.747323 2.370616 9.902388 22 C 6.694890 5.791686 4.836870 1.340529 8.878005 23 C 8.452474 7.933824 6.806643 2.298149 7.751857 24 C 8.843300 7.969298 6.991365 1.332948 6.837481 25 C 10.263275 9.270281 8.352493 2.431086 5.370187 26 C 11.269680 10.438010 9.436350 3.704628 4.818525 27 C 12.584150 11.653596 10.700732 4.843794 3.499017 28 C 12.975496 11.826757 10.996341 5.043999 2.586992 29 C 12.118678 10.815694 10.087965 4.204928 3.500403 30 C 10.750962 9.498992 8.739733 2.823961 4.818244 31 C 14.377908 13.174630 12.376984 6.440495 1.158966 32 H 2.146063 2.093169 3.116507 8.865256 16.319656 33 H 2.146578 3.226635 2.126123 6.601327 14.043931 34 H 3.984809 4.118006 3.585375 5.787694 13.127790 35 H 6.246709 5.343663 5.863207 7.797024 14.372811 36 H 6.181677 4.674055 4.143962 2.545791 9.701773 37 H 9.185659 8.838056 7.655616 3.329657 7.685029 38 H 11.127172 10.503366 9.410650 4.059358 5.615814 39 H 13.387891 12.559242 11.556252 5.802933 3.480579 40 H 12.605797 11.154701 10.536540 4.842236 3.481950 41 H 10.144668 8.748879 8.098039 2.463677 5.634235 42 H 4.202166 2.490477 2.046789 4.746851 11.936351 43 H 4.000133 3.234119 2.078007 4.610945 11.870692 11 12 13 14 15 11 C 0.000000 12 C 2.086292 0.000000 13 C 3.457744 2.513405 0.000000 14 C 4.248834 3.197850 1.546366 0.000000 15 C 3.982769 3.592088 2.540139 1.555482 0.000000 16 C 4.079884 3.708603 3.552151 2.554241 1.394122 17 C 4.483397 4.662232 4.678846 3.815920 2.384397 18 C 4.846305 5.425941 5.058911 4.341024 2.785923 19 C 4.739823 5.333908 4.410248 3.854826 2.432259 20 C 4.280996 4.464236 3.141182 2.575033 1.390563 21 C 5.592176 4.603495 2.497718 1.472303 2.425192 22 C 6.770953 5.502974 3.564235 2.556132 3.608478 23 C 8.787535 7.187310 5.609218 4.707496 5.825506 24 C 8.968601 7.607826 5.668569 4.773012 5.747608 25 C 10.325004 9.033224 6.988881 6.140813 7.022162 26 C 11.441911 10.006847 8.098145 7.267276 8.223713 27 C 12.700595 11.327409 9.333859 8.525217 9.418369 28 C 12.948319 11.757309 9.597498 8.809880 9.572396 29 C 11.978898 10.947768 8.688067 7.913002 8.568289 30 C 10.640033 9.578094 7.349159 6.542864 7.240399 31 C 14.318148 13.164862 10.969720 10.203292 10.925350 32 H 1.077329 3.125931 4.441345 5.198960 4.727180 33 H 3.142851 1.075936 2.840829 3.309252 3.995989 34 H 4.280066 3.494240 3.789966 2.785375 2.174690 35 H 5.598208 6.359135 6.127449 5.422931 3.867477 36 H 5.843401 5.198020 2.903620 2.186933 2.667006 37 H 9.626132 7.914872 6.516365 5.651096 6.785575 38 H 11.426128 9.846680 8.133001 7.308413 8.356216 39 H 13.573052 12.114796 10.207996 9.407709 10.344989 40 H 12.358042 11.481411 9.144411 8.408533 8.942067 41 H 9.925173 9.027620 6.721750 5.936884 6.509924 42 H 3.739584 3.331393 1.083239 2.176191 2.843858 43 H 4.119993 2.786543 1.087946 2.150550 3.469140 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428409 1.391838 0.000000 19 C 2.812673 2.399263 1.384814 0.000000 20 C 2.389010 2.706919 2.354306 1.365992 0.000000 21 C 3.550505 4.677783 4.974508 4.272442 2.990662 22 C 4.496493 5.666823 6.083768 5.489861 4.282501 23 C 6.432395 7.630593 8.225262 7.789278 6.641652 24 C 6.547038 7.636450 8.000818 7.394744 6.290695 25 C 7.852303 8.854563 9.101097 8.431738 7.406175 26 C 8.964960 10.005613 10.346399 9.746625 8.710350 27 C 10.189664 11.168469 11.419729 10.774214 9.795064 28 C 10.429987 11.307191 11.389214 10.648393 9.753120 29 C 9.497355 10.308672 10.276017 9.463780 8.613038 30 C 8.174289 9.041410 9.075410 8.283188 7.363704 31 C 11.788968 12.619029 12.640752 11.879008 11.036679 32 H 4.726996 4.845881 5.039608 5.009344 4.813790 33 H 4.036371 5.143414 6.065292 6.029836 5.070585 34 H 1.079266 2.126901 3.392411 3.890450 3.387755 35 H 3.385371 2.127152 1.086084 2.172478 3.360541 36 H 3.949005 4.855854 4.843576 3.901960 2.687771 37 H 7.288702 8.494557 9.167527 8.801370 7.667223 38 H 9.001685 10.111014 10.588858 10.079041 8.998473 39 H 11.065305 12.069180 12.380928 11.778033 10.786580 40 H 9.915677 10.629162 10.457621 9.580019 8.822615 41 H 7.514251 8.311327 8.231919 7.366352 6.488602 42 H 4.060310 5.004037 5.088289 4.185686 2.943551 43 H 4.395819 5.619335 6.097082 5.469868 4.169274 21 22 23 24 25 21 C 0.000000 22 C 1.376718 0.000000 23 C 3.775611 2.414050 0.000000 24 C 3.515612 2.218224 1.403652 0.000000 25 C 4.792664 3.598292 2.551443 1.467553 0.000000 26 C 6.004226 4.716134 3.012219 2.499804 1.397112 27 C 7.200545 5.971292 4.393610 3.765321 2.413258 28 C 7.394678 6.315442 5.203966 4.250528 2.783196 29 C 6.455980 5.537985 4.960221 3.745519 2.413820 30 C 5.093047 4.157610 3.788741 2.470710 1.398096 31 C 8.773308 7.728004 6.606609 5.678529 4.211221 32 H 6.502854 7.732386 9.808685 9.938947 11.272388 33 H 4.632197 5.288814 6.666074 7.263715 8.712572 34 H 3.879834 4.602135 6.243148 6.586881 7.954824 35 H 6.011771 7.082671 9.175400 8.920380 9.962447 36 H 1.080701 2.083154 4.441831 3.854339 4.912446 37 H 4.818986 3.473461 1.077469 2.232224 2.933418 38 H 6.182911 4.826673 2.704253 2.736179 2.159477 39 H 8.131398 6.855871 5.044609 4.638435 3.393206 40 H 6.937587 6.179365 5.902579 4.610719 3.394484 41 H 4.466656 3.771732 4.061463 2.659512 2.142597 42 H 2.684021 3.864200 6.049283 5.867378 7.062571 43 H 2.811937 3.523770 5.228481 5.428910 6.750425 26 27 28 29 30 26 C 0.000000 27 C 1.382358 0.000000 28 C 2.403200 1.397344 0.000000 29 C 2.786134 2.424235 1.398221 0.000000 30 C 2.413148 2.784991 2.402379 1.381205 0.000000 31 C 3.707855 2.444856 1.428026 2.446430 3.707582 32 H 12.423096 13.662837 13.857598 12.841934 11.519515 33 H 9.573072 10.923750 11.470955 10.771058 9.400352 34 H 8.952255 10.231462 10.611472 9.792165 8.450049 35 H 11.204591 12.234222 12.152107 11.021829 9.873803 36 H 6.234074 7.304687 7.293909 6.207113 4.910227 37 H 2.874348 4.204447 5.249544 5.291048 4.305479 38 H 1.080141 2.124137 3.375591 3.866183 3.399121 39 H 2.140970 1.079805 2.151381 3.401818 3.864779 40 H 3.866100 3.401584 2.151903 1.079987 2.141000 41 H 3.387644 3.864580 3.385289 2.139503 1.079665 42 H 8.255520 9.405782 9.521535 8.513007 7.227988 43 H 7.745800 9.000170 9.368811 8.570653 7.245697 31 32 33 34 35 31 C 0.000000 32 H 15.211602 0.000000 33 H 12.890555 4.154589 0.000000 34 H 11.996824 5.007046 3.571816 0.000000 35 H 13.361791 5.624020 7.020484 4.248616 0.000000 36 H 8.610304 6.654218 5.401241 4.512943 5.829894 37 H 6.579572 10.664743 7.288417 6.991049 10.102814 38 H 4.566981 12.440975 9.307997 8.860406 11.474243 39 H 2.665443 14.556038 11.645481 11.039025 13.196918 40 H 2.667034 13.167575 11.392050 10.310070 11.146433 41 H 4.582935 10.756987 8.960324 7.903746 9.016218 42 H 10.844765 4.579185 3.826597 4.525240 6.121714 43 H 10.744890 5.144634 2.779126 4.438470 7.172594 36 37 38 39 40 36 H 0.000000 37 H 5.516422 0.000000 38 H 6.584359 2.202098 0.000000 39 H 8.301338 4.644703 2.446243 0.000000 40 H 6.532063 6.312610 4.946116 4.292238 0.000000 41 H 4.105432 4.787688 4.288630 4.944382 2.472229 42 H 2.670963 7.018096 8.419103 10.331768 8.856932 43 H 3.371100 6.047737 7.691474 9.813255 9.108421 41 42 43 41 H 0.000000 42 H 6.498760 0.000000 43 H 6.741744 1.779732 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3357255 0.0584149 0.0556100 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0349439248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.9997520295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.001444 -0.000684 0.000285 Rot= 1.000000 0.000010 -0.000003 -0.000053 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2102 1821. Error on total polarization charges = 0.01008 SCF Done: E(RPW6B95D3) = -1756.80634946 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014380 -0.000021234 -0.000000100 2 9 0.000004218 0.000010701 0.000010873 3 9 0.000016220 0.000009201 0.000009893 4 8 -0.000011293 -0.000012386 0.000000528 5 1 0.000004204 0.000000835 0.000001463 6 7 -0.000022394 -0.000008509 0.000012244 7 7 -0.000016437 0.000006082 0.000001581 8 7 -0.000019933 0.000003688 -0.000000237 9 7 0.000000763 -0.000014987 -0.000013884 10 7 -0.000002902 -0.000000927 0.000006101 11 6 0.000023714 -0.000003221 0.000012143 12 6 0.000015946 -0.000006461 -0.000027997 13 6 -0.000003107 -0.000011844 -0.000003768 14 6 0.000049970 0.000020855 -0.000024542 15 6 -0.000010958 -0.000009755 0.000010008 16 6 -0.000005935 0.000008839 0.000000734 17 6 -0.000008698 -0.000020760 -0.000013138 18 6 0.000006566 0.000021766 0.000007025 19 6 0.000009572 -0.000007870 0.000007153 20 6 -0.000028182 0.000004544 -0.000025161 21 6 -0.000021008 -0.000000446 0.000022204 22 6 -0.000018220 0.000036160 0.000009028 23 6 -0.000010507 0.000014088 0.000004828 24 6 0.000008868 -0.000009786 -0.000006188 25 6 0.000002456 -0.000007965 0.000004370 26 6 -0.000001162 0.000000317 -0.000003800 27 6 0.000001795 -0.000006013 0.000001139 28 6 -0.000005558 0.000004547 0.000011264 29 6 0.000002817 0.000000338 -0.000005279 30 6 0.000004873 0.000005020 0.000006485 31 6 0.000016855 -0.000002497 -0.000010310 32 1 -0.000003495 0.000000600 0.000002239 33 1 -0.000004317 0.000001783 -0.000002521 34 1 0.000003683 0.000003505 0.000002129 35 1 0.000000189 -0.000001762 0.000002911 36 1 0.000003850 -0.000004358 -0.000005306 37 1 0.000001342 -0.000000425 -0.000002407 38 1 -0.000002071 0.000001328 0.000001373 39 1 0.000001462 0.000000424 -0.000001362 40 1 0.000003714 -0.000001804 0.000001207 41 1 0.000002548 -0.000001956 0.000000490 42 1 -0.000002105 -0.000002243 -0.000002541 43 1 -0.000001726 0.000002591 -0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049970 RMS 0.000011365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020987 RMS 0.000005583 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.75D-08 DEPred=-5.62D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.35D-03 DXMaxT set to 1.55D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00152 0.00487 0.00646 0.01124 0.01246 Eigenvalues --- 0.01258 0.01527 0.01626 0.01719 0.01838 Eigenvalues --- 0.01850 0.01899 0.02064 0.02110 0.02118 Eigenvalues --- 0.02124 0.02136 0.02182 0.02192 0.02195 Eigenvalues --- 0.02224 0.02225 0.02247 0.02255 0.02258 Eigenvalues --- 0.02271 0.02278 0.02361 0.02405 0.02443 Eigenvalues --- 0.02497 0.02546 0.02573 0.03883 0.04459 Eigenvalues --- 0.05448 0.05550 0.06016 0.06480 0.07739 Eigenvalues --- 0.08235 0.08402 0.09214 0.12023 0.12744 Eigenvalues --- 0.15833 0.15911 0.15953 0.16000 0.16002 Eigenvalues --- 0.16005 0.16014 0.16029 0.16080 0.16151 Eigenvalues --- 0.16218 0.17951 0.19606 0.22027 0.22141 Eigenvalues --- 0.22995 0.23215 0.23438 0.23605 0.23780 Eigenvalues --- 0.23820 0.24103 0.24872 0.24970 0.25040 Eigenvalues --- 0.25143 0.25423 0.25689 0.25870 0.27164 Eigenvalues --- 0.27969 0.29004 0.32053 0.33627 0.34803 Eigenvalues --- 0.34887 0.35199 0.35482 0.35725 0.35809 Eigenvalues --- 0.35878 0.35932 0.35947 0.36050 0.36135 Eigenvalues --- 0.36315 0.36416 0.36705 0.37520 0.39943 Eigenvalues --- 0.41041 0.41434 0.42214 0.42823 0.42958 Eigenvalues --- 0.43603 0.45192 0.45643 0.46159 0.46474 Eigenvalues --- 0.47086 0.47247 0.47369 0.47899 0.49243 Eigenvalues --- 0.49832 0.50745 0.52317 0.52486 0.53996 Eigenvalues --- 0.54257 0.54751 0.55378 0.57072 0.58045 Eigenvalues --- 0.60662 0.67672 1.29001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.56015277D-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: 1.29580 0.07482 -0.42677 0.05615 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058665 RMS(Int)= 0.00000012 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 3.33853 0.00002 -0.00003 0.00006 0.00004 3.33857 R2 3.16936 0.00000 0.00004 0.00001 0.00005 3.16940 R3 2.54925 -0.00001 0.00002 -0.00003 -0.00001 2.54924 R4 2.60256 0.00002 -0.00003 0.00003 0.00001 2.60256 R5 1.82365 -0.00001 0.00002 -0.00001 0.00001 1.82366 R6 2.66047 0.00001 -0.00007 0.00004 -0.00003 2.66044 R7 2.56482 0.00000 -0.00001 0.00001 -0.00000 2.56482 R8 2.49030 -0.00002 -0.00000 -0.00003 -0.00003 2.49026 R9 2.55379 -0.00001 0.00001 -0.00001 -0.00000 2.55378 R10 2.48891 -0.00000 0.00000 -0.00001 -0.00000 2.48891 R11 2.53977 0.00001 0.00001 0.00002 0.00003 2.53980 R12 2.71941 -0.00001 -0.00002 -0.00002 -0.00003 2.71938 R13 2.53323 -0.00002 0.00002 -0.00003 -0.00002 2.53322 R14 2.51891 -0.00000 -0.00000 -0.00001 -0.00001 2.51890 R15 2.19013 0.00001 -0.00000 0.00000 -0.00000 2.19013 R16 2.03586 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92221 -0.00002 0.00008 -0.00008 -0.00001 2.92220 R19 2.04702 -0.00000 -0.00000 0.00000 -0.00000 2.04702 R20 2.05592 -0.00000 0.00001 -0.00001 -0.00000 2.05592 R21 2.93944 0.00000 0.00006 -0.00001 0.00005 2.93949 R22 2.78225 0.00002 -0.00002 0.00004 0.00003 2.78228 R23 2.63451 -0.00001 -0.00000 0.00000 0.00000 2.63451 R24 2.62778 0.00001 -0.00003 0.00001 -0.00003 2.62776 R25 2.61314 -0.00000 -0.00000 -0.00000 -0.00000 2.61313 R26 2.03952 -0.00000 -0.00000 -0.00001 -0.00001 2.03951 R27 2.63019 0.00001 -0.00001 0.00002 0.00001 2.63021 R28 2.61692 -0.00001 -0.00001 -0.00001 -0.00002 2.61690 R29 2.05240 -0.00000 -0.00000 -0.00001 -0.00001 2.05239 R30 2.58135 -0.00002 0.00003 -0.00003 -0.00000 2.58135 R31 2.60162 -0.00000 0.00001 -0.00001 0.00000 2.60162 R32 2.04223 -0.00000 -0.00000 -0.00000 -0.00001 2.04222 R33 2.65252 -0.00001 0.00001 -0.00002 -0.00002 2.65250 R34 2.03612 -0.00000 -0.00000 -0.00000 -0.00001 2.03612 R35 2.77327 0.00000 0.00002 0.00000 0.00002 2.77329 R36 2.64016 -0.00000 0.00001 -0.00001 -0.00000 2.64016 R37 2.64202 0.00000 0.00001 0.00000 0.00001 2.64203 R38 2.61228 0.00000 -0.00001 0.00000 -0.00001 2.61227 R39 2.04117 -0.00000 -0.00000 -0.00000 -0.00000 2.04117 R40 2.64060 0.00000 0.00000 0.00001 0.00001 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 0.00000 2.04054 R42 2.64225 0.00000 -0.00001 0.00000 -0.00000 2.64225 R43 2.69858 -0.00001 0.00000 -0.00001 -0.00001 2.69857 R44 2.61010 -0.00000 -0.00000 -0.00000 -0.00001 2.61009 R45 2.04088 -0.00000 0.00000 -0.00000 0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 -0.00001 0.00001 -0.00002 -0.00001 1.55284 A2 1.90692 0.00000 0.00001 0.00001 0.00001 1.90693 A3 1.78886 -0.00000 0.00001 -0.00001 -0.00000 1.78886 A4 1.78509 -0.00001 0.00000 -0.00003 -0.00002 1.78506 A5 1.91587 0.00000 -0.00001 0.00002 0.00001 1.91587 A6 2.10717 -0.00001 0.00001 -0.00004 -0.00003 2.10714 A7 2.25339 0.00001 -0.00002 0.00005 0.00003 2.25341 A8 1.95719 0.00000 -0.00000 0.00000 0.00000 1.95719 A9 2.01036 0.00001 -0.00000 0.00003 0.00002 2.01038 A10 2.15088 -0.00000 0.00001 -0.00000 0.00001 2.15088 A11 2.12192 -0.00001 -0.00000 -0.00002 -0.00003 2.12189 A12 1.92448 0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21963 -0.00000 -0.00001 0.00000 -0.00001 2.21963 A14 2.13907 -0.00000 0.00001 -0.00000 0.00001 2.13908 A15 1.93010 -0.00001 0.00002 -0.00003 -0.00000 1.93010 A16 1.87878 -0.00000 0.00002 -0.00002 -0.00000 1.87878 A17 1.91738 0.00000 0.00000 0.00003 0.00003 1.91741 A18 1.92792 0.00000 -0.00004 -0.00001 -0.00005 1.92787 A19 1.88816 0.00000 -0.00003 0.00002 -0.00001 1.88815 A20 1.92179 -0.00000 0.00003 0.00000 0.00003 1.92182 A21 1.83139 -0.00001 -0.00000 0.00001 0.00000 1.83140 A22 1.95250 0.00001 -0.00004 0.00005 0.00001 1.95251 A23 1.95675 -0.00001 0.00009 -0.00005 0.00004 1.95679 A24 1.91902 0.00000 -0.00007 0.00004 -0.00003 1.91899 A25 1.94860 0.00002 -0.00011 0.00013 0.00002 1.94862 A26 1.85729 -0.00001 0.00013 -0.00017 -0.00004 1.85725 A27 2.09240 0.00000 -0.00009 0.00007 -0.00001 2.09239 A28 2.12527 0.00000 0.00003 -0.00006 -0.00003 2.12523 A29 2.06238 -0.00000 0.00006 -0.00002 0.00004 2.06242 A30 2.06523 0.00000 -0.00003 0.00001 -0.00003 2.06520 A31 2.13961 -0.00001 -0.00000 -0.00001 -0.00001 2.13960 A32 2.07680 0.00000 0.00004 -0.00000 0.00003 2.07684 A33 2.06170 0.00000 -0.00000 0.00002 0.00002 2.06172 A34 2.08883 0.00000 -0.00003 -0.00000 -0.00003 2.08880 A35 2.13174 -0.00000 0.00003 -0.00002 0.00001 2.13176 A36 2.08666 0.00000 -0.00003 0.00001 -0.00002 2.08664 A37 2.05523 -0.00000 0.00005 -0.00003 0.00002 2.05525 A38 2.14045 0.00000 -0.00002 0.00002 0.00000 2.14045 A39 2.05440 -0.00000 0.00004 -0.00001 0.00003 2.05443 A40 2.03450 -0.00000 0.00005 -0.00005 0.00001 2.03451 A41 2.08611 -0.00000 -0.00000 0.00002 0.00002 2.08613 A42 2.16164 0.00001 -0.00005 0.00002 -0.00003 2.16161 A43 2.22620 -0.00000 -0.00001 -0.00001 -0.00002 2.22618 A44 2.04287 -0.00001 0.00001 -0.00004 -0.00002 2.04285 A45 2.01407 0.00001 -0.00000 0.00005 0.00004 2.01412 A46 1.96825 -0.00000 -0.00000 0.00000 0.00000 1.96825 A47 2.19340 -0.00001 0.00001 -0.00004 -0.00003 2.19336 A48 2.12022 0.00001 -0.00001 0.00003 0.00003 2.12024 A49 1.95313 0.00000 -0.00002 0.00001 -0.00001 1.95312 A50 2.10045 -0.00000 -0.00001 -0.00001 -0.00002 2.10043 A51 2.22958 0.00000 0.00004 -0.00001 0.00003 2.22962 A52 1.99333 0.00000 0.00001 0.00001 0.00002 1.99335 A53 2.10136 -0.00000 -0.00002 -0.00001 -0.00003 2.10133 A54 2.18845 0.00000 0.00001 -0.00000 0.00000 2.18845 A55 2.12080 0.00001 0.00001 0.00002 0.00003 2.12083 A56 2.07878 -0.00000 -0.00000 -0.00001 -0.00001 2.07876 A57 2.08361 -0.00000 -0.00001 -0.00000 -0.00002 2.08359 A58 2.10329 0.00000 0.00001 0.00000 0.00001 2.10330 A59 2.10808 0.00000 0.00000 0.00000 0.00001 2.10809 A60 2.07180 -0.00000 -0.00001 -0.00000 -0.00002 2.07179 A61 2.08850 0.00000 -0.00000 0.00001 0.00001 2.08851 A62 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A63 2.09479 -0.00000 -0.00000 -0.00001 -0.00001 2.09478 A64 2.09899 -0.00000 -0.00001 -0.00001 -0.00002 2.09898 A65 2.09152 -0.00000 0.00001 -0.00000 0.00000 2.09152 A66 2.09268 0.00000 -0.00000 0.00001 0.00001 2.09269 A67 2.08767 0.00000 0.00001 0.00000 0.00001 2.08768 A68 2.09410 -0.00000 -0.00001 -0.00000 -0.00001 2.09409 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10431 0.00000 0.00000 0.00001 0.00001 2.10432 A71 2.07950 -0.00000 -0.00000 -0.00001 -0.00002 2.07949 A72 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A73 3.14200 -0.00000 0.00000 -0.00004 -0.00003 3.14196 A74 3.14141 -0.00001 0.00013 -0.00023 -0.00010 3.14131 D1 -0.00596 0.00001 -0.00002 0.00016 0.00014 -0.00582 D2 3.08068 0.00000 -0.00003 0.00004 0.00002 3.08070 D3 0.00216 -0.00001 0.00004 -0.00016 -0.00012 0.00204 D4 3.13702 -0.00000 0.00010 -0.00002 0.00007 3.13709 D5 -2.84880 0.00000 -0.00064 0.00002 -0.00062 -2.84942 D6 -0.76870 0.00000 -0.00074 0.00009 -0.00065 -0.76935 D7 1.31623 -0.00001 -0.00055 -0.00012 -0.00067 1.31556 D8 0.00334 -0.00001 0.00000 -0.00014 -0.00014 0.00319 D9 3.13672 0.00000 -0.00000 -0.00000 -0.00000 3.13672 D10 -0.01144 0.00001 -0.00003 0.00013 0.00010 -0.01133 D11 3.13332 0.00000 0.00002 0.00003 0.00005 3.13336 D12 -0.01277 -0.00000 -0.00004 -0.00001 -0.00005 -0.01282 D13 -3.04058 -0.00001 0.00012 -0.00021 -0.00009 -3.04067 D14 0.00583 0.00001 0.00003 0.00009 0.00012 0.00595 D15 -3.12770 -0.00000 0.00003 -0.00005 -0.00002 -3.12772 D16 0.01603 -0.00000 0.00004 -0.00008 -0.00004 0.01599 D17 -3.12855 0.00000 0.00000 0.00001 0.00002 -3.12853 D18 3.03151 0.00000 -0.00013 0.00014 0.00001 3.03152 D19 -0.11307 0.00000 -0.00017 0.00023 0.00006 -0.11301 D20 1.75939 -0.00000 -0.00004 0.00011 0.00006 1.75945 D21 -0.34816 0.00000 -0.00001 0.00014 0.00013 -0.34803 D22 -2.44083 0.00000 -0.00006 0.00013 0.00007 -2.44075 D23 -1.24406 -0.00000 0.00015 -0.00014 0.00001 -1.24405 D24 2.93158 0.00000 0.00018 -0.00010 0.00008 2.93165 D25 0.83891 -0.00000 0.00013 -0.00011 0.00002 0.83893 D26 0.00822 -0.00000 -0.00000 -0.00011 -0.00011 0.00811 D27 -3.08103 0.00000 -0.00000 0.00000 0.00000 -3.08103 D28 -0.00665 -0.00000 0.00004 -0.00001 0.00002 -0.00663 D29 -3.13874 0.00000 -0.00001 0.00004 0.00002 -3.13871 D30 1.21136 0.00000 0.00005 0.00003 0.00008 1.21144 D31 -0.89106 0.00000 0.00014 -0.00006 0.00008 -0.89097 D32 -2.94833 0.00000 0.00010 0.00004 0.00014 -2.94819 D33 -2.99379 0.00000 0.00006 -0.00002 0.00004 -2.99374 D34 1.18698 -0.00000 0.00015 -0.00011 0.00005 1.18703 D35 -0.87030 0.00000 0.00010 -0.00000 0.00010 -0.87019 D36 -0.88916 0.00000 0.00005 -0.00001 0.00005 -0.88912 D37 -2.99158 -0.00000 0.00014 -0.00009 0.00005 -2.99153 D38 1.23433 0.00000 0.00009 0.00001 0.00011 1.23443 D39 -0.06931 -0.00000 -0.00003 0.00013 0.00011 -0.06921 D40 -3.12425 0.00000 0.00001 0.00022 0.00023 -3.12402 D41 1.95828 -0.00000 -0.00010 0.00020 0.00010 1.95838 D42 -1.09666 -0.00000 -0.00006 0.00028 0.00022 -1.09644 D43 -2.21187 0.00001 -0.00019 0.00027 0.00008 -2.21179 D44 1.01637 0.00001 -0.00016 0.00036 0.00020 1.01658 D45 0.10607 0.00000 0.00029 -0.00011 0.00018 0.10625 D46 -3.02637 0.00000 0.00022 0.00000 0.00022 -3.02614 D47 -1.94326 0.00000 0.00031 -0.00018 0.00014 -1.94312 D48 1.20749 0.00000 0.00024 -0.00006 0.00018 1.20767 D49 2.24596 -0.00000 0.00038 -0.00019 0.00019 2.24614 D50 -0.88648 -0.00000 0.00030 -0.00007 0.00023 -0.88625 D51 -3.08659 0.00000 0.00011 0.00005 0.00016 -3.08643 D52 -0.00537 0.00000 0.00011 -0.00003 0.00008 -0.00529 D53 -0.02856 0.00000 0.00007 -0.00003 0.00004 -0.02852 D54 3.05266 -0.00000 0.00007 -0.00012 -0.00005 3.05262 D55 0.03965 0.00000 -0.00023 0.00003 -0.00020 0.03945 D56 3.13469 -0.00000 -0.00022 -0.00007 -0.00029 3.13440 D57 -3.01672 0.00000 -0.00019 0.00011 -0.00008 -3.01679 D58 0.07832 -0.00000 -0.00017 0.00001 -0.00016 0.07815 D59 3.13597 0.00000 0.00005 0.00000 0.00005 3.13603 D60 -0.05161 0.00000 0.00008 0.00001 0.00009 -0.05152 D61 0.05253 0.00000 0.00005 0.00009 0.00013 0.05266 D62 -3.13505 0.00000 0.00008 0.00010 0.00017 -3.13488 D63 -3.10150 -0.00000 -0.00011 0.00004 -0.00006 -3.10157 D64 0.08303 -0.00000 -0.00015 0.00004 -0.00011 0.08292 D65 0.08678 0.00000 -0.00014 0.00004 -0.00010 0.08667 D66 -3.01188 0.00000 -0.00018 0.00003 -0.00015 -3.01203 D67 -0.03809 -0.00000 0.00004 -0.00006 -0.00001 -0.03810 D68 3.05838 -0.00000 0.00008 -0.00005 0.00003 3.05841 D69 3.04964 -0.00000 0.00013 -0.00007 0.00006 3.04970 D70 -0.04410 0.00000 0.00012 0.00004 0.00015 -0.04394 D71 0.08489 0.00001 -0.00001 0.00026 0.00025 0.08514 D72 -3.11613 0.00000 -0.00001 0.00013 0.00012 -3.11600 D73 -3.06573 0.00001 0.00006 0.00015 0.00021 -3.06552 D74 0.01644 0.00000 0.00006 0.00002 0.00008 0.01652 D75 0.00203 0.00001 -0.00005 0.00014 0.00008 0.00211 D76 3.13356 0.00000 -0.00000 0.00008 0.00008 3.13364 D77 -3.13221 -0.00000 -0.00012 -0.00001 -0.00013 -3.13234 D78 -0.00068 -0.00000 -0.00006 -0.00007 -0.00013 -0.00080 D79 -3.08073 -0.00001 -0.00093 -0.00019 -0.00113 -3.08186 D80 0.06167 -0.00001 -0.00091 -0.00018 -0.00109 0.06057 D81 0.07150 -0.00001 -0.00099 -0.00014 -0.00113 0.07037 D82 -3.06929 -0.00000 -0.00096 -0.00013 -0.00109 -3.07038 D83 -3.13855 0.00000 -0.00000 0.00001 0.00001 -3.13854 D84 0.00815 -0.00000 -0.00007 0.00000 -0.00007 0.00808 D85 0.00223 -0.00000 -0.00003 -0.00000 -0.00003 0.00220 D86 -3.13425 -0.00000 -0.00009 -0.00001 -0.00010 -3.13436 D87 3.13873 -0.00000 -0.00000 -0.00001 -0.00001 3.13872 D88 -0.00140 -0.00000 -0.00001 -0.00001 -0.00002 -0.00142 D89 -0.00207 0.00000 0.00002 0.00000 0.00003 -0.00205 D90 3.14099 0.00000 0.00001 -0.00000 0.00001 3.14100 D91 -0.00071 -0.00000 0.00001 -0.00000 0.00001 -0.00070 D92 -3.14084 -0.00000 -0.00001 -0.00000 -0.00002 -3.14086 D93 3.13588 0.00000 0.00008 0.00001 0.00009 3.13596 D94 -0.00426 0.00000 0.00005 0.00001 0.00006 -0.00420 D95 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00097 D96 3.14098 0.00000 -0.00001 0.00001 -0.00000 3.14098 D97 3.13915 0.00000 0.00003 0.00001 0.00003 3.13919 D98 -0.00207 0.00000 0.00001 0.00001 0.00002 -0.00205 D99 0.00114 -0.00000 -0.00000 -0.00001 -0.00001 0.00113 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14082 -0.00000 0.00001 -0.00001 0.00000 -3.14082 D102 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00001 D103 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00040 D104 3.14051 0.00000 0.00000 0.00000 0.00001 3.14052 D105 -3.14040 -0.00000 -0.00001 -0.00001 -0.00002 -3.14042 D106 -0.00029 -0.00000 -0.00000 -0.00000 -0.00001 -0.00030 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003384 0.000006 NO RMS Displacement 0.000587 0.000004 NO Predicted change in Energy=-3.092729D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230135 5.344323 7.761535 2 9 0 -0.190309 7.366973 1.405559 3 9 0 2.988880 10.101280 4.850600 4 8 0 2.750853 5.899836 5.089147 5 1 0 1.807644 5.709101 5.016487 6 7 0 4.879074 6.221930 1.536751 7 7 0 4.823485 8.230425 2.566858 8 7 0 4.702408 7.229269 3.466477 9 7 0 1.898502 7.717262 8.766907 10 7 0 -0.126363 9.168035 15.928487 11 6 0 4.930382 7.573998 1.430035 12 6 0 4.725952 6.043909 2.833452 13 6 0 4.434423 7.513594 4.851452 14 6 0 2.937898 7.292725 5.172176 15 6 0 2.056241 8.058049 4.144281 16 6 0 1.277047 7.347501 3.232386 17 6 0 0.557145 8.058846 2.290105 18 6 0 0.541524 9.450394 2.265905 19 6 0 1.346048 10.157910 3.143314 20 6 0 2.094748 9.443775 4.035159 21 6 0 2.583141 7.821475 6.499689 22 6 0 2.227860 7.105382 7.620556 23 6 0 1.793582 5.502985 9.373109 24 6 0 1.659118 6.848607 9.749187 25 6 0 1.278966 7.323953 11.084578 26 6 0 1.091471 6.438571 12.148940 27 6 0 0.729907 6.908754 13.397578 28 6 0 0.551844 8.280571 13.595047 29 6 0 0.739053 9.174974 12.536740 30 6 0 1.100096 8.694808 11.293034 31 6 0 0.177611 8.770243 14.883229 32 1 0 5.056762 8.087874 0.491637 33 1 0 4.632280 5.107233 3.354508 34 1 0 1.258171 6.268884 3.200250 35 1 0 -0.141997 9.936648 1.576032 36 1 0 2.591241 8.895527 6.619074 37 1 0 1.644701 4.628950 9.985342 38 1 0 1.230116 5.375781 12.014947 39 1 0 0.586481 6.221697 14.218164 40 1 0 0.600541 10.234362 12.694494 41 1 0 1.246515 9.375654 10.467999 42 1 0 4.712872 8.544226 5.034931 43 1 0 5.018952 6.849709 5.484863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.095640 0.000000 3 F 5.628310 5.426968 0.000000 4 O 2.778741 4.936775 4.214936 0.000000 5 H 2.801223 4.447377 4.551271 0.965040 0.000000 6 N 6.821658 5.198748 5.440936 4.153624 4.669608 7 N 6.483804 5.218457 3.475823 4.011158 4.631744 8 N 5.302139 5.310840 3.619451 2.865138 3.618439 9 N 2.598382 7.659979 4.712741 4.189923 4.255187 10 N 9.320566 14.634321 11.545357 11.681215 11.609322 11 C 7.235376 5.124933 4.675130 4.576272 5.108030 12 C 5.568171 5.287627 4.852686 3.001655 3.659817 13 C 4.246552 5.769214 2.964071 2.344167 3.191143 14 C 3.316923 4.896795 2.827364 1.407842 1.951814 15 C 4.525381 3.609041 2.354462 2.456245 2.517956 16 C 5.043242 2.343248 3.623850 2.777661 2.479699 17 C 6.332778 1.348999 4.079338 4.160326 3.810277 18 C 7.064926 2.369899 3.618543 5.045621 4.813111 19 C 6.729056 3.628982 2.370007 4.887835 4.849097 20 C 5.541635 4.055785 1.377217 3.755112 3.872108 21 C 2.802347 5.817969 2.842821 2.389655 2.695071 22 C 1.766694 6.673992 4.150568 2.852173 2.984519 23 C 1.677177 8.419746 6.559431 4.407515 4.361517 24 C 2.557282 8.561846 6.028624 4.879346 4.870213 25 C 3.983249 9.789997 7.035612 6.335594 6.301506 26 C 4.662966 10.859334 8.383398 7.272170 7.205339 27 C 6.038469 12.036000 9.399257 8.610004 8.534833 28 C 6.743002 12.246186 9.258482 9.102410 9.043295 29 C 6.300777 11.315289 8.062042 8.380961 8.349153 30 C 4.997421 10.059347 6.859347 7.001791 6.986423 31 C 8.165066 13.555520 10.503740 10.525438 10.458499 32 H 8.268514 5.374636 5.227858 5.589439 6.057194 33 H 5.024778 5.671172 5.466220 2.678985 3.332115 34 H 4.754455 2.554371 4.517330 2.435616 1.978382 35 H 8.060826 2.575777 4.533463 6.083289 5.788781 36 H 3.747888 6.103625 2.177029 3.367538 3.651797 37 H 2.408279 9.191121 7.623568 5.177977 5.087513 38 H 4.369501 10.887679 8.760791 7.110132 7.030155 39 H 6.720077 12.887122 10.419883 9.387601 9.296497 40 H 7.134574 11.674221 8.200522 9.014059 8.993713 41 H 4.954199 9.392928 5.926006 6.578479 6.593744 42 H 4.882390 6.212846 2.330352 3.293214 4.059387 43 H 3.902168 6.636617 3.885382 2.490607 3.439892 6 7 8 9 10 6 N 0.000000 7 N 2.257933 0.000000 8 N 2.183984 1.351402 0.000000 9 N 7.962097 6.874553 6.016194 0.000000 10 N 15.519537 14.279820 13.504723 7.582417 0.000000 11 C 1.357243 1.317075 2.077956 7.939931 15.437510 12 C 1.317790 2.204866 1.344006 6.782365 14.310313 13 C 3.585157 2.425817 1.439032 4.669386 12.092917 14 C 4.258062 3.349986 2.454982 3.765988 11.340401 15 C 4.258983 3.189924 2.854557 4.637854 12.035918 16 C 4.137232 3.714795 3.435386 5.581564 12.902515 17 C 4.756141 4.278748 4.388081 6.623057 13.700472 18 C 5.456096 4.462519 4.867004 6.863539 13.681811 19 C 5.527681 4.017470 4.466153 6.155223 12.907692 20 C 4.937085 3.327782 3.468044 5.040714 12.102091 21 C 5.697421 4.544617 3.747316 2.370626 9.902367 22 C 6.694932 5.791619 4.836849 1.340520 8.877985 23 C 8.452553 7.933744 6.806587 2.298154 7.751888 24 C 8.843356 7.969222 6.991349 1.332944 6.837502 25 C 10.263345 9.270214 8.352508 2.431073 5.370199 26 C 11.269935 10.438150 9.436591 3.704659 4.818513 27 C 12.584377 11.653699 10.700947 4.843802 3.499007 28 C 12.975571 11.826682 10.996380 5.043981 2.586986 29 C 12.118581 10.815420 10.087796 4.204864 3.500420 30 C 10.750855 9.498707 8.739535 2.823892 4.818253 31 C 14.377974 13.174542 12.377020 6.440468 1.158966 32 H 2.146063 2.093151 3.116479 8.865216 16.319555 33 H 2.146555 3.226652 2.126144 6.601504 14.044207 34 H 3.985019 4.118287 3.585524 5.787529 13.127453 35 H 6.245945 5.343121 5.862759 7.797307 14.373030 36 H 6.181611 4.673942 4.143949 2.545856 9.701794 37 H 9.185720 8.837941 7.655510 3.329665 7.685112 38 H 11.127599 10.503698 9.411088 4.059438 5.615784 39 H 13.388226 12.559464 11.556593 5.802958 3.480555 40 H 12.605582 11.154284 10.536233 4.842152 3.481975 41 H 10.144391 8.748389 8.097622 2.463547 5.634255 42 H 4.202136 2.490400 2.046771 4.746809 11.936369 43 H 4.000158 3.234091 2.078016 4.611037 11.870896 11 12 13 14 15 11 C 0.000000 12 C 2.086274 0.000000 13 C 3.457704 2.513421 0.000000 14 C 4.248850 3.197860 1.546362 0.000000 15 C 3.982728 3.591990 2.540132 1.555509 0.000000 16 C 4.080027 3.708564 3.552180 2.554254 1.394122 17 C 4.483302 4.661990 4.678791 3.815922 2.384378 18 C 4.845783 5.425466 5.058746 4.341032 2.785909 19 C 4.739132 5.333363 4.410012 3.854809 2.432226 20 C 4.280602 4.463902 3.141021 2.575020 1.390549 21 C 5.592153 4.603550 2.497743 1.472317 2.425188 22 C 6.770950 5.503050 3.564196 2.556133 3.608533 23 C 8.787549 7.187385 5.609097 4.707490 5.825631 24 C 8.968592 7.607917 5.668539 4.773002 5.747645 25 C 10.324997 9.033345 6.988901 6.140808 7.022163 26 C 11.442087 10.007174 8.098416 7.267331 8.223628 27 C 12.700733 11.327714 9.334106 8.525250 9.418256 28 C 12.948295 11.757456 9.597559 8.809872 9.572340 29 C 11.978700 10.947727 8.687899 7.912937 8.568306 30 C 10.639834 9.578029 7.348945 6.542802 7.240466 31 C 14.318109 13.165008 10.969784 10.203273 10.925267 32 H 1.077327 3.125912 4.441294 5.198971 4.727138 33 H 3.142832 1.075935 2.840873 3.309263 3.995877 34 H 4.280434 3.494375 3.790032 2.785359 2.174678 35 H 5.597540 6.358572 6.127250 5.422945 3.867465 36 H 5.843299 5.198043 2.903713 2.186929 2.666869 37 H 9.626125 7.914907 6.516176 5.651072 6.785726 38 H 11.426481 9.847188 8.133479 7.308536 8.356101 39 H 13.573298 12.115218 10.208377 9.407771 10.344830 40 H 12.357714 11.481249 9.144099 8.408432 8.942122 41 H 9.924799 9.027365 6.721282 5.936759 6.510080 42 H 3.739509 3.331406 1.083237 2.176149 2.843821 43 H 4.119960 2.786601 1.087946 2.150540 3.469135 16 17 18 19 20 16 C 0.000000 17 C 1.382810 0.000000 18 C 2.428423 1.391846 0.000000 19 C 2.812666 2.399249 1.384804 0.000000 20 C 2.389026 2.706929 2.354317 1.365990 0.000000 21 C 3.550465 4.677777 4.974586 4.272538 2.990701 22 C 4.496522 5.666930 6.084004 5.490102 4.282624 23 C 6.432537 7.630868 8.225694 7.789670 6.641855 24 C 6.547027 7.636552 8.001114 7.395070 6.290849 25 C 7.852228 8.854595 9.101350 8.432052 7.406312 26 C 8.964682 10.005370 10.346396 9.746773 8.710411 27 C 10.189357 11.168192 11.419701 10.774348 9.795101 28 C 10.429827 11.307118 11.389384 10.648657 9.753207 29 C 9.497373 10.308849 10.276426 9.464199 8.613190 30 C 8.174387 9.041680 9.075901 8.283665 7.363901 31 C 11.788770 12.618911 12.640883 11.879246 11.036742 32 H 4.727167 4.845811 5.039034 5.008577 4.813372 33 H 4.036249 5.143122 6.064849 6.029366 5.070301 34 H 1.079261 2.126915 3.392432 3.890435 3.387753 35 H 3.385392 2.127167 1.086079 2.172466 3.360545 36 H 3.948816 4.855672 4.843480 3.901925 2.687693 37 H 7.288903 8.494918 9.168044 8.801815 7.667448 38 H 9.001292 10.110602 10.588695 10.079091 8.998510 39 H 11.064883 12.068744 12.380752 11.778074 10.786577 40 H 9.915802 10.629491 10.458182 9.580536 8.822798 41 H 7.514549 8.311869 8.232676 7.367011 6.488880 42 H 4.060323 5.003972 5.088103 4.185415 2.943350 43 H 4.395828 5.619271 6.096935 5.469668 4.169147 21 22 23 24 25 21 C 0.000000 22 C 1.376720 0.000000 23 C 3.775625 2.414066 0.000000 24 C 3.515612 2.218213 1.403643 0.000000 25 C 4.792662 3.598281 2.551447 1.467562 0.000000 26 C 6.004293 4.716172 3.012229 2.499834 1.397112 27 C 7.200584 5.971307 4.393625 3.765343 2.413260 28 C 7.394663 6.315429 5.204004 4.250555 2.783214 29 C 6.455897 5.537926 4.960252 3.745524 2.413827 30 C 5.092965 4.157550 3.788769 2.470714 1.398103 31 C 8.773282 7.727982 6.606645 5.678550 4.211233 32 H 6.502804 7.732365 9.808697 9.938914 11.272344 33 H 4.632304 5.288951 6.666212 7.263883 8.712781 34 H 3.879740 4.602079 6.243192 6.586760 7.954636 35 H 6.011882 7.082977 9.175960 8.920789 9.962819 36 H 1.080697 2.083178 4.441881 3.854393 4.912499 37 H 4.818990 3.473471 1.077466 2.232231 2.933449 38 H 6.183055 4.826767 2.704253 2.736225 2.159478 39 H 8.131470 6.855907 5.044621 4.638462 3.393209 40 H 6.937459 6.179283 5.902616 4.610722 3.394491 41 H 4.466489 3.771619 4.061481 2.659492 2.142592 42 H 2.683960 3.864067 6.049065 5.867261 7.062508 43 H 2.812006 3.523740 5.228301 5.428899 6.750497 26 27 28 29 30 26 C 0.000000 27 C 1.382352 0.000000 28 C 2.403203 1.397349 0.000000 29 C 2.786124 2.424228 1.398220 0.000000 30 C 2.413141 2.784983 2.402381 1.381200 0.000000 31 C 3.707852 2.444858 1.428020 2.446433 3.707582 32 H 12.423223 13.662918 13.857517 12.841686 11.519278 33 H 9.573496 10.924159 11.471211 10.771124 9.400384 34 H 8.951851 10.231031 10.611201 9.792083 8.450044 35 H 11.204658 12.234268 12.152396 11.022410 9.874467 36 H 6.234209 7.304790 7.293937 6.207049 4.910164 37 H 2.874361 4.204487 5.249633 5.291141 4.305561 38 H 1.080139 2.124120 3.375586 3.866172 3.399118 39 H 2.140967 1.079805 2.151381 3.401810 3.864772 40 H 3.866092 3.401578 2.151898 1.079988 2.140998 41 H 3.387633 3.864571 3.385292 2.139504 1.079664 42 H 8.255753 9.405990 9.521516 8.512709 7.227634 43 H 7.746229 9.000580 9.368965 8.570493 7.245459 31 32 33 34 35 31 C 0.000000 32 H 15.211498 0.000000 33 H 12.890815 4.154569 0.000000 34 H 11.996516 5.007455 3.571812 0.000000 35 H 13.362041 5.623253 7.019968 4.248653 0.000000 36 H 8.610317 6.654065 5.401333 4.512725 5.829819 37 H 6.579663 10.664744 7.288507 6.991155 10.103487 38 H 4.566967 12.441276 9.308600 8.859870 11.474108 39 H 2.665441 14.556222 11.646010 11.038470 13.196782 40 H 2.667034 13.167196 11.392002 10.310100 11.147206 41 H 4.582939 10.756588 8.960166 7.903944 9.017193 42 H 10.844752 4.579088 3.826649 4.525284 6.121485 43 H 10.745060 5.144589 2.779236 4.438500 7.172416 36 37 38 39 40 36 H 0.000000 37 H 5.516465 0.000000 38 H 6.584582 2.202029 0.000000 39 H 8.301482 4.644724 2.446223 0.000000 40 H 6.531929 6.312719 4.946106 4.292231 0.000000 41 H 4.105245 4.787767 4.288625 4.944373 2.472234 42 H 2.671000 7.017808 8.419576 10.332135 8.856452 43 H 3.371289 6.047450 7.692186 9.813854 9.108074 41 42 43 41 H 0.000000 42 H 6.498087 0.000000 43 H 6.741166 1.779751 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3357315 0.0584144 0.0556099 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0423438412 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0071515799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.001097 -0.000547 0.000278 Rot= 1.000000 0.000009 -0.000002 -0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2711 1643. Error on total polarization charges = 0.01008 SCF Done: E(RPW6B95D3) = -1756.80634949 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003160 -0.000013471 0.000008739 2 9 0.000003415 0.000005862 0.000007072 3 9 0.000010885 0.000010447 0.000006527 4 8 -0.000014837 -0.000020656 0.000001745 5 1 0.000008148 0.000001989 -0.000003634 6 7 -0.000002468 -0.000005082 0.000000817 7 7 -0.000001687 -0.000007505 -0.000001397 8 7 -0.000015200 -0.000006625 -0.000002615 9 7 0.000000794 -0.000013378 -0.000022357 10 7 0.000000255 0.000000702 0.000007217 11 6 0.000003322 0.000008232 -0.000002151 12 6 0.000003954 0.000002924 -0.000007697 13 6 -0.000011747 -0.000011326 0.000005199 14 6 0.000040671 0.000037567 -0.000017704 15 6 -0.000002123 -0.000025260 0.000015991 16 6 -0.000003371 0.000017140 -0.000000098 17 6 -0.000009156 -0.000013973 -0.000016522 18 6 0.000009117 0.000013731 0.000009150 19 6 0.000010270 -0.000001214 0.000013829 20 6 -0.000027239 0.000010735 -0.000028497 21 6 -0.000016847 -0.000006798 0.000009413 22 6 -0.000006382 0.000029615 0.000011615 23 6 0.000005428 0.000012577 -0.000006360 24 6 -0.000003512 -0.000011656 0.000009846 25 6 0.000001828 -0.000002122 0.000003581 26 6 0.000000837 -0.000003234 -0.000008908 27 6 -0.000000118 -0.000000404 0.000007656 28 6 -0.000000794 -0.000000323 0.000006153 29 6 0.000001963 0.000004987 -0.000001218 30 6 0.000006053 -0.000001363 0.000002231 31 6 0.000009768 -0.000004526 -0.000009559 32 1 -0.000002624 -0.000000479 -0.000000332 33 1 -0.000005005 0.000002096 0.000000042 34 1 0.000000752 0.000000725 0.000006035 35 1 -0.000003625 -0.000001919 0.000002691 36 1 0.000002733 -0.000002612 -0.000002296 37 1 0.000001204 -0.000002014 -0.000001836 38 1 -0.000001982 0.000001551 0.000001514 39 1 0.000001701 0.000000013 -0.000001874 40 1 0.000003994 -0.000002535 0.000000538 41 1 0.000001936 -0.000000618 0.000001243 42 1 0.000003371 -0.000004985 -0.000002353 43 1 -0.000000524 0.000003183 -0.000001436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040671 RMS 0.000010058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019758 RMS 0.000004888 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.57D-08 DEPred=-3.09D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.71D-03 DXMaxT set to 1.55D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00128 0.00465 0.00633 0.01117 0.01249 Eigenvalues --- 0.01300 0.01534 0.01609 0.01666 0.01838 Eigenvalues --- 0.01850 0.01899 0.02060 0.02074 0.02118 Eigenvalues --- 0.02124 0.02167 0.02182 0.02189 0.02223 Eigenvalues --- 0.02225 0.02228 0.02251 0.02257 0.02259 Eigenvalues --- 0.02283 0.02323 0.02359 0.02447 0.02472 Eigenvalues --- 0.02543 0.02548 0.02576 0.03837 0.05116 Eigenvalues --- 0.05483 0.05592 0.06134 0.06313 0.07622 Eigenvalues --- 0.07996 0.08356 0.09355 0.12048 0.12788 Eigenvalues --- 0.15829 0.15891 0.15966 0.16000 0.16003 Eigenvalues --- 0.16006 0.16021 0.16031 0.16081 0.16130 Eigenvalues --- 0.16223 0.17562 0.19824 0.22035 0.22111 Eigenvalues --- 0.22998 0.23127 0.23582 0.23748 0.23806 Eigenvalues --- 0.24026 0.24397 0.24805 0.24993 0.25033 Eigenvalues --- 0.25138 0.25270 0.25753 0.25881 0.26780 Eigenvalues --- 0.28120 0.28639 0.32599 0.33787 0.34866 Eigenvalues --- 0.35137 0.35243 0.35497 0.35748 0.35811 Eigenvalues --- 0.35879 0.35947 0.36000 0.36062 0.36129 Eigenvalues --- 0.36320 0.36418 0.36797 0.37305 0.40282 Eigenvalues --- 0.40994 0.41350 0.42229 0.42956 0.43204 Eigenvalues --- 0.43946 0.45230 0.45598 0.46186 0.46513 Eigenvalues --- 0.47209 0.47291 0.47445 0.48058 0.49415 Eigenvalues --- 0.50282 0.50751 0.52410 0.52487 0.54061 Eigenvalues --- 0.54328 0.54539 0.55838 0.56615 0.57560 Eigenvalues --- 0.61232 0.69774 1.29037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.66231378D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.69188 -0.44630 -0.24558 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00069608 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33857 0.00001 0.00002 0.00003 0.00005 3.33862 R2 3.16940 -0.00001 0.00005 -0.00002 0.00003 3.16943 R3 2.54924 -0.00001 -0.00000 -0.00002 -0.00002 2.54922 R4 2.60256 0.00002 -0.00000 0.00003 0.00003 2.60259 R5 1.82366 -0.00001 0.00001 -0.00001 0.00000 1.82366 R6 2.66044 0.00002 -0.00005 0.00006 0.00001 2.66044 R7 2.56482 0.00000 -0.00001 0.00001 -0.00000 2.56482 R8 2.49026 -0.00000 -0.00003 0.00000 -0.00003 2.49024 R9 2.55378 -0.00000 -0.00000 -0.00000 -0.00001 2.55377 R10 2.48891 -0.00000 -0.00000 -0.00000 -0.00000 2.48891 R11 2.53980 -0.00000 0.00003 -0.00001 0.00002 2.53982 R12 2.71938 0.00001 -0.00003 0.00002 -0.00001 2.71937 R13 2.53322 -0.00002 -0.00001 -0.00002 -0.00003 2.53319 R14 2.51890 0.00001 -0.00001 0.00001 0.00000 2.51890 R15 2.19013 0.00001 -0.00000 0.00000 0.00000 2.19013 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92220 -0.00001 0.00002 -0.00005 -0.00003 2.92217 R19 2.04702 -0.00000 -0.00001 -0.00000 -0.00001 2.04701 R20 2.05592 -0.00000 0.00000 -0.00001 -0.00000 2.05592 R21 2.93949 -0.00000 0.00007 -0.00004 0.00003 2.93952 R22 2.78228 0.00001 0.00002 0.00002 0.00004 2.78231 R23 2.63451 -0.00001 -0.00000 -0.00001 -0.00001 2.63450 R24 2.62776 0.00002 -0.00003 0.00003 0.00000 2.62776 R25 2.61313 -0.00000 -0.00000 -0.00000 -0.00001 2.61313 R26 2.03951 0.00000 -0.00001 0.00001 -0.00000 2.03950 R27 2.63021 0.00001 0.00001 0.00001 0.00002 2.63023 R28 2.61690 -0.00000 -0.00002 0.00000 -0.00001 2.61689 R29 2.05239 -0.00000 -0.00001 0.00000 -0.00001 2.05239 R30 2.58135 -0.00002 0.00000 -0.00002 -0.00002 2.58133 R31 2.60162 0.00000 0.00001 -0.00001 0.00000 2.60162 R32 2.04222 -0.00000 -0.00001 0.00000 -0.00001 2.04221 R33 2.65250 -0.00001 -0.00001 -0.00000 -0.00002 2.65248 R34 2.03612 0.00000 -0.00001 0.00000 -0.00000 2.03611 R35 2.77329 0.00000 0.00002 0.00000 0.00002 2.77331 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00001 0.00000 0.00001 2.64205 R38 2.61227 0.00001 -0.00001 0.00001 -0.00001 2.61226 R39 2.04117 -0.00000 -0.00000 -0.00000 -0.00001 2.04116 R40 2.64061 0.00000 0.00001 -0.00000 0.00001 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64225 0.00000 -0.00000 0.00001 0.00000 2.64226 R43 2.69857 -0.00001 -0.00001 -0.00001 -0.00001 2.69855 R44 2.61009 -0.00000 -0.00001 -0.00000 -0.00001 2.61008 R45 2.04088 -0.00000 0.00000 -0.00000 0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 A1 1.55284 0.00000 -0.00001 -0.00000 -0.00001 1.55283 A2 1.90693 0.00000 0.00001 0.00000 0.00002 1.90695 A3 1.78886 -0.00000 0.00000 -0.00001 -0.00001 1.78885 A4 1.78506 0.00000 -0.00002 0.00001 -0.00000 1.78506 A5 1.91587 -0.00000 0.00001 -0.00002 -0.00001 1.91587 A6 2.10714 -0.00000 -0.00002 -0.00000 -0.00003 2.10712 A7 2.25341 0.00001 0.00001 0.00004 0.00005 2.25346 A8 1.95719 0.00001 -0.00000 0.00002 0.00002 1.95721 A9 2.01038 -0.00000 0.00002 -0.00001 0.00001 2.01039 A10 2.15088 0.00000 0.00001 -0.00000 0.00000 2.15089 A11 2.12189 0.00000 -0.00002 0.00001 -0.00002 2.12188 A12 1.92448 0.00000 -0.00001 0.00002 0.00001 1.92449 A13 2.21963 0.00000 -0.00001 0.00001 -0.00000 2.21962 A14 2.13908 -0.00000 0.00002 -0.00002 -0.00001 2.13907 A15 1.93010 -0.00000 0.00001 -0.00000 0.00001 1.93010 A16 1.87878 -0.00000 0.00001 -0.00001 -0.00001 1.87877 A17 1.91741 0.00000 0.00002 -0.00000 0.00002 1.91743 A18 1.92787 0.00000 -0.00005 0.00003 -0.00002 1.92785 A19 1.88815 0.00000 -0.00002 0.00001 -0.00001 1.88814 A20 1.92182 -0.00000 0.00004 -0.00003 0.00001 1.92183 A21 1.83140 -0.00001 -0.00001 -0.00002 -0.00002 1.83137 A22 1.95251 0.00000 -0.00001 -0.00001 -0.00003 1.95248 A23 1.95679 -0.00000 0.00006 -0.00005 0.00001 1.95679 A24 1.91899 0.00001 -0.00004 0.00007 0.00003 1.91902 A25 1.94862 0.00002 -0.00002 0.00010 0.00008 1.94870 A26 1.85725 -0.00001 0.00001 -0.00008 -0.00007 1.85718 A27 2.09239 -0.00001 -0.00005 0.00001 -0.00003 2.09236 A28 2.12523 0.00001 -0.00001 0.00002 0.00001 2.12524 A29 2.06242 -0.00001 0.00005 -0.00003 0.00001 2.06243 A30 2.06520 0.00001 -0.00003 0.00002 -0.00000 2.06520 A31 2.13960 -0.00001 -0.00001 -0.00003 -0.00004 2.13956 A32 2.07684 0.00000 0.00004 0.00000 0.00004 2.07688 A33 2.06172 0.00000 0.00001 0.00000 0.00001 2.06173 A34 2.08880 0.00001 -0.00003 0.00002 -0.00001 2.08879 A35 2.13176 -0.00001 0.00002 -0.00002 -0.00000 2.13176 A36 2.08664 0.00000 -0.00002 0.00002 -0.00001 2.08663 A37 2.05525 -0.00001 0.00003 -0.00004 -0.00001 2.05525 A38 2.14045 0.00000 -0.00001 0.00001 0.00001 2.14046 A39 2.05443 -0.00000 0.00004 -0.00002 0.00002 2.05444 A40 2.03451 0.00000 0.00003 -0.00001 0.00002 2.03453 A41 2.08613 -0.00001 0.00001 -0.00002 -0.00001 2.08612 A42 2.16161 0.00001 -0.00004 0.00003 -0.00001 2.16160 A43 2.22618 0.00001 -0.00002 0.00001 -0.00000 2.22618 A44 2.04285 -0.00001 -0.00001 -0.00002 -0.00003 2.04282 A45 2.01412 -0.00000 0.00003 0.00000 0.00003 2.01415 A46 1.96825 -0.00001 0.00000 -0.00001 -0.00001 1.96824 A47 2.19336 -0.00000 -0.00002 -0.00000 -0.00003 2.19333 A48 2.12024 0.00001 0.00002 0.00002 0.00004 2.12028 A49 1.95312 0.00000 -0.00002 0.00002 0.00000 1.95312 A50 2.10043 -0.00000 -0.00002 -0.00001 -0.00003 2.10039 A51 2.22962 0.00000 0.00004 -0.00001 0.00003 2.22965 A52 1.99335 -0.00001 0.00002 -0.00002 0.00000 1.99336 A53 2.10133 0.00000 -0.00003 0.00001 -0.00002 2.10132 A54 2.18845 0.00000 0.00001 0.00001 0.00002 2.18847 A55 2.12083 0.00000 0.00003 -0.00000 0.00003 2.12086 A56 2.07876 -0.00000 -0.00001 0.00000 -0.00001 2.07875 A57 2.08359 -0.00000 -0.00002 0.00000 -0.00002 2.08357 A58 2.10330 -0.00000 0.00001 -0.00000 0.00001 2.10331 A59 2.10809 0.00000 0.00001 0.00001 0.00002 2.10810 A60 2.07179 -0.00000 -0.00002 -0.00001 -0.00002 2.07176 A61 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09989 -0.00000 0.00000 -0.00001 -0.00000 2.09989 A63 2.09478 0.00000 -0.00001 0.00000 -0.00000 2.09478 A64 2.09898 -0.00000 -0.00001 0.00000 -0.00001 2.09896 A65 2.09152 -0.00000 0.00001 -0.00001 -0.00000 2.09152 A66 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A67 2.08768 -0.00000 0.00001 -0.00001 0.00000 2.08768 A68 2.09409 0.00000 -0.00001 0.00001 -0.00000 2.09409 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10432 0.00000 0.00001 0.00000 0.00001 2.10433 A71 2.07949 -0.00000 -0.00001 0.00000 -0.00001 2.07947 A72 2.09938 -0.00000 0.00001 -0.00001 0.00000 2.09938 A73 3.14196 -0.00000 -0.00002 -0.00001 -0.00004 3.14193 A74 3.14131 -0.00000 -0.00008 0.00001 -0.00007 3.14125 D1 -0.00582 -0.00000 0.00006 -0.00007 -0.00001 -0.00583 D2 3.08070 -0.00000 -0.00002 -0.00006 -0.00008 3.08062 D3 0.00204 0.00000 -0.00004 0.00007 0.00003 0.00207 D4 3.13709 0.00000 0.00010 0.00003 0.00013 3.13722 D5 -2.84942 0.00001 -0.00071 0.00029 -0.00043 -2.84985 D6 -0.76935 0.00001 -0.00077 0.00035 -0.00042 -0.76977 D7 1.31556 -0.00001 -0.00072 0.00020 -0.00052 1.31504 D8 0.00319 -0.00000 -0.00005 0.00003 -0.00002 0.00317 D9 3.13672 0.00000 -0.00000 0.00003 0.00002 3.13674 D10 -0.01133 0.00000 0.00003 -0.00002 0.00002 -0.01132 D11 3.13336 -0.00000 0.00002 -0.00002 0.00001 3.13337 D12 -0.01282 -0.00000 -0.00002 0.00001 -0.00000 -0.01282 D13 -3.04067 -0.00000 -0.00001 -0.00014 -0.00015 -3.04081 D14 0.00595 0.00000 0.00004 -0.00003 0.00002 0.00597 D15 -3.12772 -0.00000 -0.00000 -0.00003 -0.00003 -3.12775 D16 0.01599 0.00000 -0.00001 0.00000 -0.00001 0.01598 D17 -3.12853 0.00000 -0.00000 0.00000 0.00000 -3.12853 D18 3.03152 0.00000 -0.00003 0.00017 0.00014 3.03166 D19 -0.11301 0.00000 -0.00002 0.00017 0.00015 -0.11286 D20 1.75945 0.00000 0.00005 0.00010 0.00015 1.75961 D21 -0.34803 -0.00000 0.00010 0.00008 0.00018 -0.34785 D22 -2.44075 0.00000 0.00004 0.00012 0.00016 -2.44059 D23 -1.24405 -0.00000 0.00007 -0.00008 -0.00001 -1.24406 D24 2.93165 -0.00000 0.00012 -0.00011 0.00001 2.93167 D25 0.83893 -0.00000 0.00006 -0.00006 -0.00000 0.83893 D26 0.00811 0.00000 -0.00007 0.00005 -0.00001 0.00809 D27 -3.08103 0.00000 0.00001 0.00004 0.00005 -3.08097 D28 -0.00663 0.00000 0.00004 0.00000 0.00004 -0.00659 D29 -3.13871 -0.00000 0.00001 -0.00002 -0.00001 -3.13872 D30 1.21144 0.00000 0.00004 -0.00000 0.00003 1.21148 D31 -0.89097 0.00000 0.00007 -0.00001 0.00006 -0.89091 D32 -2.94819 0.00000 0.00009 -0.00002 0.00007 -2.94812 D33 -2.99374 -0.00000 0.00002 -0.00000 0.00002 -2.99373 D34 1.18703 -0.00000 0.00005 -0.00001 0.00004 1.18707 D35 -0.87019 0.00000 0.00007 -0.00002 0.00005 -0.87014 D36 -0.88912 -0.00000 0.00002 -0.00001 0.00001 -0.88911 D37 -2.99153 -0.00000 0.00005 -0.00002 0.00004 -2.99150 D38 1.23443 0.00000 0.00007 -0.00002 0.00005 1.23448 D39 -0.06921 -0.00000 0.00005 -0.00001 0.00004 -0.06916 D40 -3.12402 -0.00000 0.00015 -0.00006 0.00009 -3.12393 D41 1.95838 -0.00001 0.00001 0.00001 0.00002 1.95839 D42 -1.09644 -0.00001 0.00011 -0.00005 0.00006 -1.09637 D43 -2.21179 0.00001 -0.00002 0.00012 0.00010 -2.21170 D44 1.01658 0.00001 0.00008 0.00006 0.00014 1.01672 D45 0.10625 0.00000 0.00022 -0.00007 0.00015 0.10640 D46 -3.02614 0.00000 0.00024 -0.00004 0.00020 -3.02594 D47 -1.94312 0.00000 0.00021 -0.00008 0.00012 -1.94300 D48 1.20767 0.00000 0.00022 -0.00005 0.00017 1.20784 D49 2.24614 -0.00001 0.00025 -0.00018 0.00008 2.24622 D50 -0.88625 -0.00001 0.00027 -0.00014 0.00013 -0.88613 D51 -3.08643 -0.00000 0.00016 -0.00005 0.00011 -3.08632 D52 -0.00529 0.00000 0.00009 -0.00003 0.00007 -0.00522 D53 -0.02852 0.00000 0.00006 0.00001 0.00007 -0.02846 D54 3.05262 0.00000 -0.00001 0.00003 0.00002 3.05264 D55 0.03945 0.00000 -0.00023 0.00009 -0.00014 0.03932 D56 3.13440 0.00000 -0.00030 0.00012 -0.00017 3.13423 D57 -3.01679 0.00000 -0.00013 0.00004 -0.00009 -3.01688 D58 0.07815 0.00000 -0.00019 0.00007 -0.00013 0.07803 D59 3.13603 0.00000 0.00005 0.00004 0.00008 3.13611 D60 -0.05152 -0.00000 0.00010 -0.00008 0.00002 -0.05150 D61 0.05266 0.00000 0.00011 0.00002 0.00013 0.05279 D62 -3.13488 -0.00000 0.00016 -0.00010 0.00006 -3.13482 D63 -3.10157 -0.00000 -0.00008 -0.00004 -0.00012 -3.10168 D64 0.08292 0.00000 -0.00013 0.00005 -0.00008 0.08284 D65 0.08667 0.00000 -0.00013 0.00008 -0.00005 0.08662 D66 -3.01203 0.00000 -0.00018 0.00017 -0.00002 -3.01205 D67 -0.03810 -0.00000 0.00000 -0.00001 -0.00000 -0.03811 D68 3.05841 -0.00000 0.00006 -0.00010 -0.00004 3.05837 D69 3.04970 -0.00000 0.00010 -0.00004 0.00006 3.04976 D70 -0.04394 -0.00000 0.00016 -0.00007 0.00009 -0.04385 D71 0.08514 0.00000 0.00019 0.00004 0.00023 0.08537 D72 -3.11600 0.00000 0.00010 0.00005 0.00015 -3.11585 D73 -3.06552 0.00000 0.00017 0.00001 0.00018 -3.06534 D74 0.01652 0.00000 0.00008 0.00002 0.00010 0.01662 D75 0.00211 -0.00000 0.00001 -0.00006 -0.00004 0.00207 D76 3.13364 -0.00000 0.00004 -0.00003 0.00001 3.13365 D77 -3.13234 -0.00000 -0.00014 -0.00002 -0.00016 -3.13249 D78 -0.00080 -0.00000 -0.00011 0.00001 -0.00011 -0.00091 D79 -3.08186 -0.00001 -0.00118 -0.00017 -0.00136 -3.08322 D80 0.06057 -0.00000 -0.00115 -0.00016 -0.00131 0.05926 D81 0.07037 -0.00001 -0.00121 -0.00020 -0.00141 0.06896 D82 -3.07038 -0.00001 -0.00118 -0.00019 -0.00137 -3.07175 D83 -3.13854 0.00000 0.00001 0.00000 0.00001 -3.13853 D84 0.00808 -0.00000 -0.00008 -0.00001 -0.00009 0.00799 D85 0.00220 -0.00000 -0.00003 -0.00000 -0.00003 0.00217 D86 -3.13436 -0.00000 -0.00011 -0.00002 -0.00013 -3.13449 D87 3.13872 -0.00000 -0.00001 -0.00000 -0.00001 3.13871 D88 -0.00142 -0.00000 -0.00002 -0.00000 -0.00002 -0.00144 D89 -0.00205 0.00000 0.00003 0.00000 0.00003 -0.00202 D90 3.14100 0.00000 0.00001 0.00001 0.00002 3.14102 D91 -0.00070 -0.00000 0.00001 0.00000 0.00001 -0.00069 D92 -3.14086 -0.00000 -0.00002 -0.00001 -0.00002 -3.14088 D93 3.13596 0.00000 0.00009 0.00001 0.00011 3.13607 D94 -0.00420 0.00000 0.00007 0.00001 0.00007 -0.00412 D95 -0.00097 0.00000 0.00001 0.00000 0.00001 -0.00097 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14097 D97 3.13919 0.00000 0.00003 0.00001 0.00004 3.13923 D98 -0.00205 0.00000 0.00002 0.00000 0.00003 -0.00202 D99 0.00113 -0.00000 -0.00001 0.00000 -0.00001 0.00112 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D102 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 D103 0.00040 -0.00000 -0.00001 -0.00000 -0.00001 0.00039 D104 3.14052 -0.00000 0.00001 -0.00000 0.00000 3.14052 D105 -3.14042 -0.00000 -0.00002 -0.00000 -0.00002 -3.14044 D106 -0.00030 -0.00000 -0.00001 -0.00000 -0.00001 -0.00031 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004265 0.000006 NO RMS Displacement 0.000696 0.000004 NO Predicted change in Energy=-2.265797D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231048 5.344339 7.761748 2 9 0 -0.190645 7.366553 1.405903 3 9 0 2.988659 10.101356 4.850481 4 8 0 2.751014 5.899853 5.089169 5 1 0 1.807791 5.709012 5.016976 6 7 0 4.879069 6.222206 1.536543 7 7 0 4.823442 8.230638 2.566786 8 7 0 4.702318 7.229425 3.466330 9 7 0 1.898476 7.717239 8.766909 10 7 0 -0.126919 9.168052 15.928324 11 6 0 4.930401 7.574281 1.429930 12 6 0 4.725892 6.044103 2.833212 13 6 0 4.434435 7.513701 4.851329 14 6 0 2.937962 7.292759 5.172178 15 6 0 2.056128 8.057986 4.144339 16 6 0 1.276892 7.347309 3.232585 17 6 0 0.556929 8.058525 2.290256 18 6 0 0.541311 9.450081 2.265869 19 6 0 1.345849 10.157703 3.143167 20 6 0 2.094559 9.443707 4.035099 21 6 0 2.583155 7.821520 6.499694 22 6 0 2.228076 7.105413 7.620617 23 6 0 1.794440 5.502984 9.373325 24 6 0 1.659415 6.848579 9.749266 25 6 0 1.279084 7.323926 11.084619 26 6 0 1.090347 6.438472 12.148701 27 6 0 0.728628 6.908679 13.397281 28 6 0 0.551640 8.280605 13.594988 29 6 0 0.740072 9.175082 12.536958 30 6 0 1.101259 8.694889 11.293311 31 6 0 0.177247 8.770292 14.883109 32 1 0 5.056807 8.088229 0.491577 33 1 0 4.632190 5.107393 3.354198 34 1 0 1.258088 6.268689 3.200600 35 1 0 -0.142245 9.936237 1.575966 36 1 0 2.591002 8.895582 6.618973 37 1 0 1.646035 4.628931 9.985644 38 1 0 1.228044 5.375585 12.014530 39 1 0 0.584224 6.221554 14.217639 40 1 0 0.602394 10.234552 12.694890 41 1 0 1.248618 9.375791 10.468492 42 1 0 4.712828 8.544347 5.034796 43 1 0 5.019044 6.849845 5.484692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.095824 0.000000 3 F 5.628380 5.426992 0.000000 4 O 2.778784 4.936702 4.214982 0.000000 5 H 2.801055 4.447588 4.551358 0.965040 0.000000 6 N 6.821719 5.198904 5.440922 4.153755 4.670068 7 N 6.483739 5.218751 3.475813 4.011227 4.632083 8 N 5.302013 5.310862 3.619459 2.865127 3.618625 9 N 2.598385 7.659753 4.712847 4.189927 4.254786 10 N 9.320609 14.633871 11.545410 11.681220 11.608858 11 C 7.235404 5.125314 4.675108 4.576404 5.108505 12 C 5.568158 5.287573 4.852696 3.001715 3.660113 13 C 4.246362 5.769227 2.964157 2.344137 3.191176 14 C 3.316918 4.896780 2.827415 1.407845 1.951828 15 C 4.525497 3.609030 2.354488 2.456239 2.518104 16 C 5.043374 2.343246 3.623881 2.777602 2.479904 17 C 6.332985 1.348989 4.079365 4.160263 3.810494 18 C 7.065198 2.369892 3.618548 5.045586 4.813332 19 C 6.729290 3.628969 2.370005 4.887811 4.849268 20 C 5.541783 4.055785 1.377231 3.755116 3.872243 21 C 2.802354 5.817875 2.842884 2.389678 2.694872 22 C 1.766723 6.673910 4.150640 2.852204 2.984212 23 C 1.677192 8.419814 6.559520 4.407553 4.361238 24 C 2.557289 8.561701 6.028726 4.879362 4.869825 25 C 3.983274 9.789763 7.035712 6.335612 6.301093 26 C 4.663012 10.858637 8.383575 7.272202 7.204745 27 C 6.038514 12.035276 9.399400 8.610023 8.534244 28 C 6.743052 12.245827 9.258542 9.102427 9.042859 29 C 6.300812 11.315361 8.062014 8.380965 8.348880 30 C 4.997453 10.059539 6.859336 7.001806 6.986203 31 C 8.165111 13.555106 10.503780 10.525443 10.458045 32 H 8.268570 5.375180 5.227807 5.589591 6.057724 33 H 5.024751 5.670926 5.466235 2.678981 3.332267 34 H 4.754487 2.554422 4.517336 2.435480 1.978543 35 H 8.061138 2.575760 4.533461 6.083252 5.789009 36 H 3.747909 6.103408 2.177059 3.367535 3.651581 37 H 2.408269 9.191296 7.623646 5.178000 5.087279 38 H 4.369571 10.886671 8.761066 7.110198 7.029442 39 H 6.720123 12.886117 10.420068 9.387621 9.295806 40 H 7.134604 11.674568 8.200412 9.014054 8.993545 41 H 4.954214 9.393563 5.925896 6.578484 6.593707 42 H 4.882167 6.212899 2.330452 3.293177 4.059395 43 H 3.901853 6.636594 3.885487 2.490559 3.439827 6 7 8 9 10 6 N 0.000000 7 N 2.257940 0.000000 8 N 2.183989 1.351399 0.000000 9 N 7.962239 6.874630 6.016281 0.000000 10 N 15.519707 14.279900 13.504855 7.582410 0.000000 11 C 1.357243 1.317074 2.077949 7.940042 15.437617 12 C 1.317776 2.204867 1.344017 6.782509 14.310514 13 C 3.585172 2.425792 1.439026 4.669506 12.093083 14 C 4.258148 3.350034 2.454971 3.766007 11.340410 15 C 4.259071 3.190065 2.854564 4.637792 12.035790 16 C 4.137402 3.715048 3.435415 5.581394 12.902232 17 C 4.756159 4.278928 4.388030 6.622934 13.700204 18 C 5.455936 4.462538 4.866868 6.863539 13.681695 19 C 5.527478 4.017393 4.465997 6.155302 12.907699 20 C 4.937038 3.327805 3.467989 5.040751 12.102056 21 C 5.697534 4.544671 3.747363 2.370638 9.902359 22 C 6.695056 5.791655 4.836874 1.340505 8.877977 23 C 8.452654 7.933721 6.806536 2.298148 7.751927 24 C 8.843491 7.969265 6.991394 1.332946 6.837522 25 C 10.263500 9.270280 8.352592 2.431074 5.370207 26 C 11.270274 10.438437 9.436923 3.704704 4.818495 27 C 12.584694 11.653957 10.701256 4.843827 3.498987 28 C 12.975737 11.826751 10.996491 5.043976 2.586979 29 C 12.118577 10.815278 10.087679 4.204815 3.500441 30 C 10.750838 9.498549 8.739384 2.823838 4.818263 31 C 14.378132 13.174604 12.377131 6.440454 1.158967 32 H 2.146063 2.093139 3.116467 8.865316 16.319627 33 H 2.146538 3.226648 2.126150 6.601661 14.044455 34 H 3.985317 4.118583 3.585575 5.787244 13.127053 35 H 6.245733 5.343112 5.862602 7.797318 14.372910 36 H 6.181689 4.673988 4.144019 2.545921 9.701822 37 H 9.185768 8.837855 7.655383 3.329668 7.685209 38 H 11.128116 10.504195 9.411644 4.059540 5.615738 39 H 13.388647 12.559848 11.557039 5.802997 3.480520 40 H 12.605458 11.153986 10.535961 4.842078 3.482014 41 H 10.144209 8.748012 8.097234 2.463431 5.634272 42 H 4.202112 2.490326 2.046757 4.746931 11.936546 43 H 4.000176 3.234042 2.078024 4.611211 11.871161 11 12 13 14 15 11 C 0.000000 12 C 2.086258 0.000000 13 C 3.457690 2.513456 0.000000 14 C 4.248940 3.197906 1.546348 0.000000 15 C 3.982893 3.591995 2.540163 1.555524 0.000000 16 C 4.080345 3.708565 3.552197 2.554242 1.394119 17 C 4.483516 4.661862 4.678780 3.815912 2.384370 18 C 4.845775 5.425246 5.058714 4.341037 2.785902 19 C 4.739015 5.333148 4.409981 3.854816 2.432211 20 C 4.280614 4.463827 3.141047 2.575044 1.390551 21 C 5.592245 4.603654 2.497819 1.472336 2.425154 22 C 6.771042 5.503155 3.564222 2.556147 3.608527 23 C 8.787607 7.187440 5.609011 4.707501 5.825702 24 C 8.968687 7.608040 5.668590 4.773019 5.747630 25 C 10.325106 9.033502 6.989003 6.140831 7.022117 26 C 11.442383 10.007550 8.098808 7.267418 8.223465 27 C 12.701001 11.328070 9.334472 8.525315 9.418073 28 C 12.948401 11.757642 9.597699 8.809887 9.572242 29 C 11.978627 10.947716 8.687773 7.912891 8.568311 30 C 10.639754 9.577991 7.348769 6.542760 7.240526 31 C 14.318203 13.165193 10.969926 10.203275 10.925143 32 H 1.077325 3.125894 4.441269 5.199068 4.727332 33 H 3.142813 1.075933 2.840920 3.309273 3.995800 34 H 4.280857 3.494436 3.790006 2.785286 2.174649 35 H 5.597491 6.358313 6.127209 5.422950 3.867455 36 H 5.843354 5.198142 2.903861 2.186924 2.666734 37 H 9.626131 7.914892 6.516001 5.651063 6.785826 38 H 11.426963 9.847765 8.134122 7.308705 8.355891 39 H 13.573674 12.115695 10.208895 9.407865 10.344580 40 H 12.357508 11.481106 9.143797 8.408342 8.942186 41 H 9.924544 9.027130 6.720813 5.936653 6.510268 42 H 3.739442 3.331421 1.083233 2.176119 2.843856 43 H 4.119923 2.786666 1.087943 2.150521 3.469153 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428429 1.391858 0.000000 19 C 2.812661 2.399250 1.384797 0.000000 20 C 2.389036 2.706937 2.354314 1.365979 0.000000 21 C 3.550381 4.677727 4.974597 4.272581 2.990726 22 C 4.496453 5.666912 6.084075 5.490205 4.282684 23 C 6.432579 7.630994 8.225924 7.789897 6.641989 24 C 6.546922 7.636509 8.001200 7.395212 6.290926 25 C 7.852070 8.854488 9.101385 8.432165 7.406363 26 C 8.964258 10.004901 10.346091 9.746671 8.710363 27 C 10.188918 11.167705 11.419376 10.774228 9.795029 28 C 10.429594 11.306914 11.389325 10.648701 9.753199 29 C 9.497384 10.308983 10.276693 9.464451 8.613269 30 C 8.174480 9.041916 9.076264 8.283990 7.364035 31 C 11.788503 12.618665 12.640783 11.879258 11.036707 32 H 4.727563 4.846136 5.039093 5.008479 4.813396 33 H 4.036092 5.142849 6.064544 6.029113 5.070189 34 H 1.079258 2.126937 3.392455 3.890428 3.387744 35 H 3.385393 2.127172 1.086077 2.172462 3.360537 36 H 3.948628 4.855503 4.843369 3.901869 2.687620 37 H 7.289009 8.495131 9.168361 8.802098 7.667609 38 H 9.000703 10.109899 10.588178 10.078870 8.998433 39 H 11.064290 12.068043 12.380227 11.777829 10.786450 40 H 9.915964 10.629843 10.458662 9.580921 8.822923 41 H 7.514911 8.312470 8.233397 7.367580 6.489128 42 H 4.060360 5.004000 5.088111 4.185419 2.943396 43 H 4.395812 5.619235 6.096896 5.469646 4.169179 21 22 23 24 25 21 C 0.000000 22 C 1.376720 0.000000 23 C 3.775637 2.414084 0.000000 24 C 3.515626 2.218217 1.403634 0.000000 25 C 4.792676 3.598284 2.551460 1.467574 0.000000 26 C 6.004380 4.716226 3.012242 2.499863 1.397111 27 C 7.200643 5.971340 4.393650 3.765367 2.413263 28 C 7.394661 6.315427 5.204053 4.250581 2.783229 29 C 6.455822 5.537878 4.960299 3.745535 2.413835 30 C 5.092892 4.157503 3.788812 2.470723 1.398111 31 C 8.773267 7.727969 6.606689 5.678569 4.211240 32 H 6.502889 7.732455 9.808771 9.939005 11.272440 33 H 4.632405 5.289062 6.666273 7.264022 8.712965 34 H 3.879576 4.601905 6.243116 6.586529 7.954352 35 H 6.011899 7.083064 9.176235 8.920900 9.962873 36 H 1.080693 2.083197 4.441923 3.854453 4.912558 37 H 4.818990 3.473484 1.077464 2.232239 2.933496 38 H 6.183231 4.826888 2.704256 2.736278 2.159484 39 H 8.131561 6.855957 5.044635 4.638486 3.393208 40 H 6.937333 6.179207 5.902669 4.610727 3.394499 41 H 4.466330 3.771518 4.061520 2.659481 2.142590 42 H 2.684011 3.864065 6.048943 5.867298 7.062605 43 H 2.812106 3.523775 5.228151 5.428968 6.750647 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403207 1.397353 0.000000 29 C 2.786120 2.424226 1.398221 0.000000 30 C 2.413136 2.784976 2.402380 1.381195 0.000000 31 C 3.707846 2.444854 1.428012 2.446436 3.707578 32 H 12.423488 13.663151 13.857595 12.841599 11.519195 33 H 9.573908 10.924557 11.471440 10.771154 9.400378 34 H 8.951283 10.230455 10.610852 9.791989 8.450030 35 H 11.204302 12.233889 12.152345 11.022758 9.874920 36 H 6.234360 7.304908 7.293969 6.206981 4.910096 37 H 2.874377 4.204540 5.249742 5.291263 4.305669 38 H 1.080135 2.124098 3.375575 3.866164 3.399119 39 H 2.140961 1.079805 2.151382 3.401808 3.864764 40 H 3.866089 3.401577 2.151897 1.079988 2.140993 41 H 3.387624 3.864562 3.385290 2.139499 1.079661 42 H 8.256193 9.406403 9.521656 8.512523 7.227386 43 H 7.746800 9.001122 9.369187 8.570343 7.245224 31 32 33 34 35 31 C 0.000000 32 H 15.211559 0.000000 33 H 12.891049 4.154550 0.000000 34 H 11.996135 5.007974 3.571661 0.000000 35 H 13.361945 5.623271 7.019621 4.248680 0.000000 36 H 8.610334 6.654097 5.401442 4.512483 5.829711 37 H 6.579770 10.664775 7.288492 6.991146 10.103867 38 H 4.566941 12.441717 9.309216 8.859114 11.473486 39 H 2.665435 14.556554 11.646533 11.037728 13.196156 40 H 2.667042 13.166980 11.391907 10.310167 11.147822 41 H 4.582937 10.756345 8.959964 7.904203 9.018072 42 H 10.844898 4.578996 3.826691 4.525277 6.121487 43 H 10.745294 5.144534 2.779353 4.438425 7.172368 36 37 38 39 40 36 H 0.000000 37 H 5.516497 0.000000 38 H 6.584836 2.201951 0.000000 39 H 8.301644 4.644747 2.446192 0.000000 40 H 6.531781 6.312859 4.946098 4.292231 0.000000 41 H 4.105045 4.787877 4.288625 4.944363 2.472230 42 H 2.671166 7.017592 8.420301 10.332731 8.856043 43 H 3.371501 6.047166 7.693108 9.814618 9.107688 41 42 43 41 H 0.000000 42 H 6.497469 0.000000 43 H 6.740532 1.779750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3357199 0.0584142 0.0556100 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0336426382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.9984505677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.001259 -0.000635 0.000328 Rot= 1.000000 0.000010 -0.000003 -0.000045 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1761 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2142 1809. Error on total polarization charges = 0.01008 SCF Done: E(RPW6B95D3) = -1756.80634952 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006827 -0.000003913 0.000014816 2 9 0.000003249 0.000001798 0.000000646 3 9 0.000006853 0.000001474 0.000000988 4 8 -0.000011204 -0.000021417 0.000005516 5 1 0.000008345 0.000003530 -0.000006259 6 7 0.000000046 0.000000042 -0.000007147 7 7 0.000001159 -0.000011153 -0.000004012 8 7 -0.000010318 -0.000012373 -0.000009674 9 7 0.000002614 -0.000007080 -0.000020382 10 7 0.000002981 0.000001612 0.000005737 11 6 -0.000001235 0.000014445 -0.000008555 12 6 0.000000985 0.000005488 0.000013334 13 6 -0.000020150 -0.000009282 0.000009667 14 6 0.000023959 0.000036259 -0.000009635 15 6 0.000006641 -0.000025144 0.000019932 16 6 -0.000000698 0.000018125 -0.000003183 17 6 -0.000012039 -0.000003129 -0.000011461 18 6 0.000007472 0.000002912 0.000009510 19 6 0.000006965 0.000004231 0.000012144 20 6 -0.000015486 0.000011444 -0.000020378 21 6 -0.000008998 -0.000009281 -0.000005369 22 6 -0.000004006 0.000014337 0.000011128 23 6 0.000008162 0.000008101 -0.000015600 24 6 -0.000007680 -0.000009142 0.000019679 25 6 0.000002010 0.000003555 0.000000307 26 6 0.000002196 -0.000004614 -0.000011881 27 6 -0.000001305 0.000004930 0.000010978 28 6 0.000003132 -0.000003937 0.000000217 29 6 0.000000909 0.000006107 0.000003510 30 6 0.000007254 -0.000008346 -0.000002674 31 6 0.000003617 -0.000004998 -0.000004263 32 1 -0.000001609 -0.000000728 -0.000002412 33 1 -0.000004972 0.000000580 0.000001672 34 1 -0.000002501 0.000000623 0.000004609 35 1 -0.000004683 -0.000000928 0.000001776 36 1 0.000001912 0.000000230 0.000000411 37 1 0.000000735 -0.000003321 -0.000001393 38 1 -0.000001560 0.000000761 0.000000788 39 1 0.000001748 -0.000000319 -0.000001506 40 1 0.000004039 -0.000002587 0.000000481 41 1 0.000001811 0.000000647 0.000000956 42 1 0.000005875 -0.000001984 -0.000002280 43 1 0.000000603 0.000002443 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036259 RMS 0.000008932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018402 RMS 0.000004295 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.99D-08 DEPred=-2.27D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.97D-03 DXMaxT set to 1.55D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00115 0.00454 0.00586 0.01100 0.01199 Eigenvalues --- 0.01268 0.01541 0.01567 0.01663 0.01839 Eigenvalues --- 0.01850 0.01902 0.02028 0.02074 0.02118 Eigenvalues --- 0.02124 0.02165 0.02182 0.02188 0.02223 Eigenvalues --- 0.02225 0.02232 0.02254 0.02258 0.02267 Eigenvalues --- 0.02284 0.02355 0.02391 0.02431 0.02497 Eigenvalues --- 0.02529 0.02575 0.02628 0.03730 0.05099 Eigenvalues --- 0.05489 0.05597 0.06132 0.06635 0.07441 Eigenvalues --- 0.07899 0.08384 0.09384 0.12055 0.12781 Eigenvalues --- 0.15824 0.15846 0.15953 0.16001 0.16002 Eigenvalues --- 0.16007 0.16017 0.16060 0.16082 0.16108 Eigenvalues --- 0.16204 0.16632 0.19736 0.22025 0.22052 Eigenvalues --- 0.22998 0.23031 0.23528 0.23722 0.23824 Eigenvalues --- 0.23947 0.24105 0.24931 0.24980 0.25027 Eigenvalues --- 0.25108 0.25380 0.25844 0.25953 0.26593 Eigenvalues --- 0.28226 0.28576 0.32718 0.33872 0.34889 Eigenvalues --- 0.35267 0.35380 0.35489 0.35772 0.35810 Eigenvalues --- 0.35880 0.35945 0.35972 0.36067 0.36182 Eigenvalues --- 0.36326 0.36416 0.37049 0.38027 0.40185 Eigenvalues --- 0.41223 0.41312 0.42233 0.42698 0.42957 Eigenvalues --- 0.43941 0.45241 0.45841 0.46182 0.46652 Eigenvalues --- 0.47243 0.47306 0.47567 0.47974 0.49524 Eigenvalues --- 0.50522 0.51286 0.52339 0.52623 0.53761 Eigenvalues --- 0.54209 0.54635 0.55733 0.56177 0.57479 Eigenvalues --- 0.61351 0.74874 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.52565554D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.25530 -1.25530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00101714 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00007 -0.00000 0.00007 3.33869 R2 3.16943 -0.00001 0.00004 -0.00003 0.00000 3.16944 R3 2.54922 -0.00000 -0.00002 -0.00000 -0.00002 2.54920 R4 2.60259 0.00000 0.00003 0.00001 0.00004 2.60263 R5 1.82366 -0.00001 0.00000 -0.00001 -0.00001 1.82365 R6 2.66044 0.00002 0.00001 0.00003 0.00004 2.66048 R7 2.56482 0.00000 -0.00000 0.00001 0.00001 2.56483 R8 2.49024 0.00001 -0.00003 0.00001 -0.00002 2.49022 R9 2.55377 0.00000 -0.00001 0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 -0.00000 -0.00000 -0.00001 2.48890 R11 2.53982 -0.00001 0.00003 -0.00002 0.00001 2.53983 R12 2.71937 0.00001 -0.00001 0.00001 -0.00000 2.71936 R13 2.53319 -0.00001 -0.00004 -0.00001 -0.00004 2.53314 R14 2.51890 0.00001 0.00000 0.00001 0.00001 2.51891 R15 2.19013 0.00001 0.00000 0.00000 0.00000 2.19013 R16 2.03585 0.00000 -0.00001 0.00000 -0.00000 2.03585 R17 2.03322 0.00000 -0.00001 0.00000 -0.00000 2.03322 R18 2.92217 -0.00002 -0.00003 -0.00005 -0.00008 2.92210 R19 2.04701 0.00000 -0.00001 0.00000 -0.00001 2.04700 R20 2.05592 -0.00000 -0.00001 0.00000 -0.00001 2.05591 R21 2.93952 -0.00001 0.00004 -0.00005 -0.00001 2.93951 R22 2.78231 0.00000 0.00005 -0.00000 0.00004 2.78235 R23 2.63450 -0.00000 -0.00001 0.00000 -0.00001 2.63450 R24 2.62776 0.00001 0.00000 0.00001 0.00002 2.62778 R25 2.61313 0.00000 -0.00001 0.00000 -0.00001 2.61312 R26 2.03950 0.00000 -0.00001 0.00000 -0.00000 2.03950 R27 2.63023 0.00000 0.00003 -0.00000 0.00003 2.63025 R28 2.61689 0.00000 -0.00002 0.00001 -0.00001 2.61688 R29 2.05239 0.00000 -0.00001 0.00000 -0.00000 2.05238 R30 2.58133 -0.00001 -0.00003 -0.00001 -0.00003 2.58129 R31 2.60162 0.00001 0.00000 0.00000 0.00001 2.60163 R32 2.04221 0.00000 -0.00001 0.00000 -0.00001 2.04221 R33 2.65248 -0.00000 -0.00002 0.00001 -0.00001 2.65247 R34 2.03611 0.00000 -0.00000 0.00000 -0.00000 2.03611 R35 2.77331 -0.00000 0.00003 -0.00001 0.00001 2.77333 R36 2.64016 -0.00000 -0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00002 -0.00001 0.00001 2.64206 R38 2.61226 0.00001 -0.00001 0.00001 0.00000 2.61226 R39 2.04116 -0.00000 -0.00001 -0.00000 -0.00001 2.04115 R40 2.64061 -0.00000 0.00001 -0.00001 0.00000 2.64062 R41 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 -0.00002 0.00000 -0.00002 2.69854 R44 2.61008 0.00000 -0.00001 0.00001 -0.00001 2.61007 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04026 0.00000 -0.00000 0.00000 -0.00000 2.04026 A1 1.55283 0.00000 -0.00001 0.00001 -0.00001 1.55282 A2 1.90695 -0.00000 0.00002 -0.00002 -0.00000 1.90694 A3 1.78885 0.00000 -0.00001 0.00001 0.00000 1.78885 A4 1.78506 0.00001 -0.00001 0.00000 -0.00000 1.78506 A5 1.91587 -0.00000 -0.00001 0.00001 0.00000 1.91587 A6 2.10712 0.00000 -0.00003 0.00000 -0.00003 2.10709 A7 2.25346 -0.00000 0.00006 -0.00001 0.00005 2.25352 A8 1.95721 0.00001 0.00002 0.00001 0.00004 1.95725 A9 2.01039 -0.00001 0.00001 -0.00001 -0.00000 2.01039 A10 2.15089 0.00000 0.00001 0.00000 0.00001 2.15089 A11 2.12188 0.00001 -0.00002 0.00001 -0.00001 2.12187 A12 1.92449 -0.00000 0.00001 -0.00001 -0.00000 1.92448 A13 2.21962 0.00000 -0.00000 0.00002 0.00001 2.21964 A14 2.13907 -0.00000 -0.00001 -0.00000 -0.00001 2.13906 A15 1.93010 -0.00000 0.00001 -0.00002 -0.00002 1.93009 A16 1.87877 -0.00000 -0.00001 -0.00002 -0.00003 1.87874 A17 1.91743 0.00000 0.00003 0.00000 0.00003 1.91746 A18 1.92785 0.00001 -0.00003 0.00003 0.00000 1.92785 A19 1.88814 0.00000 -0.00001 0.00002 0.00002 1.88816 A20 1.92183 -0.00000 0.00001 -0.00002 -0.00001 1.92182 A21 1.83137 -0.00001 -0.00003 -0.00001 -0.00004 1.83133 A22 1.95248 0.00000 -0.00003 0.00002 -0.00001 1.95247 A23 1.95679 -0.00000 0.00001 -0.00002 -0.00001 1.95678 A24 1.91902 0.00000 0.00004 0.00002 0.00006 1.91908 A25 1.94870 0.00001 0.00011 0.00004 0.00014 1.94885 A26 1.85718 -0.00001 -0.00009 -0.00005 -0.00013 1.85705 A27 2.09236 0.00000 -0.00004 0.00005 0.00001 2.09237 A28 2.12524 0.00000 0.00002 -0.00002 0.00000 2.12524 A29 2.06243 -0.00001 0.00002 -0.00003 -0.00002 2.06242 A30 2.06520 0.00001 -0.00001 0.00002 0.00001 2.06521 A31 2.13956 -0.00001 -0.00005 0.00000 -0.00005 2.13951 A32 2.07688 -0.00000 0.00005 -0.00002 0.00004 2.07692 A33 2.06173 0.00000 0.00002 -0.00000 0.00001 2.06174 A34 2.08879 0.00001 -0.00002 0.00002 0.00000 2.08879 A35 2.13176 -0.00001 -0.00000 -0.00001 -0.00002 2.13174 A36 2.08663 0.00001 -0.00001 0.00002 0.00001 2.08665 A37 2.05525 -0.00001 -0.00001 -0.00003 -0.00003 2.05521 A38 2.14046 0.00000 0.00001 0.00001 0.00002 2.14048 A39 2.05444 -0.00000 0.00002 -0.00004 -0.00002 2.05443 A40 2.03453 -0.00000 0.00002 -0.00004 -0.00002 2.03451 A41 2.08612 -0.00000 -0.00001 -0.00000 -0.00001 2.08611 A42 2.16160 0.00001 -0.00001 0.00004 0.00002 2.16163 A43 2.22618 0.00001 -0.00001 0.00003 0.00002 2.22620 A44 2.04282 -0.00000 -0.00004 -0.00001 -0.00005 2.04278 A45 2.01415 -0.00000 0.00004 -0.00002 0.00003 2.01417 A46 1.96824 -0.00000 -0.00001 -0.00001 -0.00003 1.96821 A47 2.19333 0.00000 -0.00004 0.00001 -0.00002 2.19331 A48 2.12028 0.00000 0.00005 -0.00000 0.00005 2.12033 A49 1.95312 0.00000 0.00000 0.00001 0.00001 1.95313 A50 2.10039 -0.00000 -0.00004 -0.00001 -0.00005 2.10034 A51 2.22965 0.00000 0.00004 0.00000 0.00004 2.22969 A52 1.99336 -0.00001 0.00000 -0.00002 -0.00002 1.99334 A53 2.10132 0.00000 -0.00002 0.00000 -0.00002 2.10130 A54 2.18847 0.00001 0.00002 0.00002 0.00004 2.18851 A55 2.12086 0.00000 0.00003 -0.00000 0.00003 2.12089 A56 2.07875 -0.00000 -0.00001 -0.00000 -0.00002 2.07873 A57 2.08357 0.00000 -0.00002 0.00000 -0.00002 2.08356 A58 2.10331 -0.00000 0.00001 -0.00000 0.00001 2.10332 A59 2.10810 0.00000 0.00002 0.00001 0.00002 2.10813 A60 2.07176 -0.00000 -0.00003 -0.00000 -0.00003 2.07173 A61 2.08852 -0.00000 0.00001 -0.00000 0.00000 2.08852 A62 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A63 2.09478 0.00000 -0.00000 0.00000 -0.00000 2.09478 A64 2.09896 0.00000 -0.00001 0.00000 -0.00001 2.09896 A65 2.09152 -0.00000 -0.00000 -0.00000 -0.00001 2.09152 A66 2.09270 0.00000 0.00002 -0.00000 0.00001 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 0.00000 2.08768 A68 2.09409 0.00000 -0.00000 0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10433 0.00000 0.00001 0.00000 0.00001 2.10434 A71 2.07947 0.00000 -0.00001 0.00001 -0.00001 2.07947 A72 2.09938 -0.00000 0.00000 -0.00001 -0.00000 2.09938 A73 3.14193 0.00000 -0.00005 0.00002 -0.00002 3.14190 A74 3.14125 0.00000 -0.00008 0.00003 -0.00005 3.14119 D1 -0.00583 -0.00000 -0.00001 0.00005 0.00004 -0.00579 D2 3.08062 -0.00000 -0.00010 0.00005 -0.00005 3.08057 D3 0.00207 0.00000 0.00004 -0.00005 -0.00001 0.00206 D4 3.13722 0.00000 0.00017 -0.00001 0.00016 3.13739 D5 -2.84985 0.00001 -0.00054 0.00032 -0.00022 -2.85007 D6 -0.76977 0.00001 -0.00052 0.00035 -0.00017 -0.76994 D7 1.31504 -0.00000 -0.00065 0.00029 -0.00036 1.31468 D8 0.00317 0.00000 -0.00003 0.00001 -0.00001 0.00316 D9 3.13674 0.00000 0.00003 -0.00002 0.00001 3.13675 D10 -0.01132 -0.00000 0.00002 0.00001 0.00003 -0.01129 D11 3.13337 -0.00000 0.00001 -0.00003 -0.00002 3.13335 D12 -0.01282 0.00000 -0.00001 0.00003 0.00003 -0.01280 D13 -3.04081 -0.00000 -0.00018 -0.00004 -0.00022 -3.04104 D14 0.00597 -0.00000 0.00002 -0.00003 -0.00001 0.00596 D15 -3.12775 -0.00000 -0.00003 0.00000 -0.00003 -3.12778 D16 0.01598 -0.00000 -0.00001 -0.00003 -0.00004 0.01595 D17 -3.12853 0.00000 0.00000 0.00001 0.00001 -3.12852 D18 3.03166 0.00000 0.00018 0.00006 0.00023 3.03189 D19 -0.11286 0.00000 0.00019 0.00009 0.00028 -0.11258 D20 1.75961 0.00000 0.00019 0.00001 0.00021 1.75981 D21 -0.34785 -0.00000 0.00023 0.00000 0.00023 -0.34762 D22 -2.44059 0.00000 0.00020 0.00003 0.00024 -2.44036 D23 -1.24406 0.00000 -0.00002 -0.00008 -0.00009 -1.24415 D24 2.93167 -0.00000 0.00002 -0.00009 -0.00007 2.93160 D25 0.83893 0.00000 -0.00000 -0.00006 -0.00006 0.83886 D26 0.00809 0.00000 -0.00002 -0.00004 -0.00005 0.00804 D27 -3.08097 0.00000 0.00007 -0.00004 0.00003 -3.08094 D28 -0.00659 0.00000 0.00005 0.00000 0.00005 -0.00654 D29 -3.13872 -0.00000 -0.00002 0.00000 -0.00001 -3.13874 D30 1.21148 -0.00000 0.00004 -0.00003 0.00001 1.21149 D31 -0.89091 -0.00000 0.00008 -0.00006 0.00002 -0.89090 D32 -2.94812 0.00000 0.00009 -0.00004 0.00005 -2.94807 D33 -2.99373 -0.00000 0.00002 -0.00005 -0.00003 -2.99376 D34 1.18707 -0.00000 0.00005 -0.00008 -0.00003 1.18704 D35 -0.87014 -0.00000 0.00007 -0.00006 0.00001 -0.87013 D36 -0.88911 -0.00000 0.00001 -0.00004 -0.00003 -0.88914 D37 -2.99150 -0.00000 0.00005 -0.00007 -0.00002 -2.99152 D38 1.23448 0.00000 0.00006 -0.00005 0.00001 1.23450 D39 -0.06916 0.00000 0.00005 0.00008 0.00013 -0.06903 D40 -3.12393 0.00000 0.00011 0.00003 0.00014 -3.12379 D41 1.95839 -0.00000 0.00002 0.00009 0.00011 1.95851 D42 -1.09637 -0.00000 0.00008 0.00004 0.00012 -1.09625 D43 -2.21170 0.00001 0.00012 0.00012 0.00024 -2.21146 D44 1.01672 0.00001 0.00018 0.00007 0.00025 1.01697 D45 0.10640 -0.00000 0.00019 -0.00012 0.00007 0.10647 D46 -3.02594 -0.00000 0.00025 -0.00011 0.00015 -3.02580 D47 -1.94300 0.00000 0.00015 -0.00012 0.00003 -1.94296 D48 1.20784 0.00000 0.00022 -0.00011 0.00011 1.20795 D49 2.24622 -0.00000 0.00010 -0.00014 -0.00004 2.24618 D50 -0.88613 -0.00000 0.00016 -0.00012 0.00004 -0.88609 D51 -3.08632 -0.00000 0.00014 -0.00010 0.00004 -3.08629 D52 -0.00522 -0.00000 0.00008 -0.00006 0.00002 -0.00520 D53 -0.02846 -0.00000 0.00008 -0.00006 0.00002 -0.02843 D54 3.05264 0.00000 0.00003 -0.00002 0.00001 3.05265 D55 0.03932 0.00000 -0.00017 0.00014 -0.00003 0.03928 D56 3.13423 0.00000 -0.00022 0.00016 -0.00005 3.13417 D57 -3.01688 0.00000 -0.00011 0.00009 -0.00002 -3.01691 D58 0.07803 0.00000 -0.00016 0.00012 -0.00004 0.07798 D59 3.13611 -0.00000 0.00010 -0.00009 0.00002 3.13612 D60 -0.05150 -0.00000 0.00002 -0.00003 -0.00001 -0.05151 D61 0.05279 -0.00000 0.00016 -0.00013 0.00003 0.05282 D62 -3.13482 -0.00000 0.00008 -0.00007 0.00001 -3.13481 D63 -3.10168 0.00000 -0.00014 0.00014 -0.00001 -3.10169 D64 0.08284 0.00000 -0.00010 0.00011 0.00001 0.08285 D65 0.08662 0.00000 -0.00006 0.00008 0.00002 0.08664 D66 -3.01205 0.00000 -0.00002 0.00006 0.00004 -3.01200 D67 -0.03811 -0.00000 -0.00001 -0.00003 -0.00004 -0.03815 D68 3.05837 -0.00000 -0.00005 -0.00001 -0.00006 3.05831 D69 3.04976 -0.00000 0.00007 -0.00004 0.00003 3.04979 D70 -0.04385 -0.00000 0.00012 -0.00007 0.00005 -0.04380 D71 0.08537 0.00000 0.00029 -0.00001 0.00027 0.08564 D72 -3.11585 0.00000 0.00019 -0.00001 0.00018 -3.11567 D73 -3.06534 -0.00000 0.00022 -0.00003 0.00020 -3.06515 D74 0.01662 -0.00000 0.00013 -0.00003 0.00010 0.01672 D75 0.00207 -0.00000 -0.00005 0.00004 -0.00002 0.00205 D76 3.13365 -0.00000 0.00001 0.00004 0.00004 3.13370 D77 -3.13249 -0.00000 -0.00020 -0.00001 -0.00021 -3.13270 D78 -0.00091 -0.00000 -0.00014 -0.00001 -0.00014 -0.00105 D79 -3.08322 -0.00000 -0.00170 -0.00012 -0.00183 -3.08504 D80 0.05926 -0.00000 -0.00165 -0.00012 -0.00177 0.05749 D81 0.06896 -0.00000 -0.00177 -0.00012 -0.00189 0.06707 D82 -3.07175 -0.00000 -0.00172 -0.00012 -0.00184 -3.07358 D83 -3.13853 0.00000 0.00001 0.00000 0.00002 -3.13851 D84 0.00799 -0.00000 -0.00011 -0.00001 -0.00012 0.00788 D85 0.00217 -0.00000 -0.00004 0.00000 -0.00004 0.00213 D86 -3.13449 -0.00000 -0.00016 -0.00001 -0.00017 -3.13466 D87 3.13871 -0.00000 -0.00001 -0.00000 -0.00002 3.13869 D88 -0.00144 -0.00000 -0.00003 0.00000 -0.00003 -0.00147 D89 -0.00202 0.00000 0.00004 -0.00000 0.00004 -0.00198 D90 3.14102 0.00000 0.00002 0.00000 0.00002 3.14104 D91 -0.00069 0.00000 0.00001 0.00000 0.00002 -0.00068 D92 -3.14088 -0.00000 -0.00003 -0.00000 -0.00003 -3.14091 D93 3.13607 0.00000 0.00014 0.00001 0.00015 3.13622 D94 -0.00412 0.00000 0.00009 0.00001 0.00010 -0.00402 D95 -0.00097 -0.00000 0.00001 -0.00000 0.00001 -0.00096 D96 3.14097 -0.00000 -0.00001 -0.00000 -0.00001 3.14096 D97 3.13923 0.00000 0.00005 0.00000 0.00005 3.13928 D98 -0.00202 0.00000 0.00004 0.00000 0.00004 -0.00198 D99 0.00112 0.00000 -0.00001 0.00000 -0.00001 0.00111 D100 -3.14124 0.00000 0.00000 0.00000 0.00001 -3.14123 D101 -3.14082 0.00000 0.00001 0.00000 0.00001 -3.14081 D102 0.00001 0.00000 0.00002 0.00000 0.00003 0.00004 D103 0.00039 -0.00000 -0.00001 0.00000 -0.00001 0.00037 D104 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D105 -3.14044 -0.00000 -0.00003 0.00000 -0.00003 -3.14047 D106 -0.00031 -0.00000 -0.00001 -0.00000 -0.00002 -0.00032 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.006320 0.000006 NO RMS Displacement 0.001017 0.000004 NO Predicted change in Energy=-2.262829D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232202 5.344331 7.761993 2 9 0 -0.191317 7.365986 1.406659 3 9 0 2.988576 10.101379 4.850234 4 8 0 2.751509 5.899846 5.089204 5 1 0 1.808301 5.708830 5.017347 6 7 0 4.879201 6.222520 1.536267 7 7 0 4.823351 8.230922 2.566555 8 7 0 4.702275 7.229674 3.466064 9 7 0 1.898536 7.717182 8.766883 10 7 0 -0.127699 9.168178 15.928005 11 6 0 4.930413 7.574606 1.429690 12 6 0 4.726009 6.044366 2.832917 13 6 0 4.434582 7.513938 4.851101 14 6 0 2.938226 7.292806 5.172167 15 6 0 2.056059 8.057848 4.144484 16 6 0 1.276661 7.347028 3.232985 17 6 0 0.556427 8.058086 2.290750 18 6 0 0.540703 9.449652 2.266241 19 6 0 1.345397 10.157425 3.143267 20 6 0 2.094335 9.443571 4.035096 21 6 0 2.583326 7.821545 6.499691 22 6 0 2.228441 7.105422 7.620669 23 6 0 1.795421 5.502961 9.373525 24 6 0 1.659772 6.848525 9.749324 25 6 0 1.279196 7.323890 11.084609 26 6 0 1.088645 6.438341 12.148286 27 6 0 0.726712 6.908602 13.396785 28 6 0 0.551315 8.280685 13.594825 29 6 0 0.741540 9.175259 12.537195 30 6 0 1.102925 8.695009 11.293632 31 6 0 0.176697 8.770412 14.882857 32 1 0 5.056785 8.088596 0.491356 33 1 0 4.632361 5.107642 3.353883 34 1 0 1.257967 6.268403 3.201145 35 1 0 -0.143083 9.935666 1.576469 36 1 0 2.590869 8.895618 6.618858 37 1 0 1.647530 4.628879 9.985928 38 1 0 1.224953 5.375314 12.013863 39 1 0 0.580879 6.221390 14.216814 40 1 0 0.605095 10.234850 12.695376 41 1 0 1.251661 9.375987 10.469125 42 1 0 4.712857 8.544628 5.034471 43 1 0 5.019389 6.850205 5.484405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.095829 0.000000 3 F 5.628494 5.426997 0.000000 4 O 2.778862 4.936692 4.214995 0.000000 5 H 2.801006 4.447662 4.551424 0.965035 0.000000 6 N 6.821839 5.199467 5.440808 4.153860 4.670356 7 N 6.483752 5.219230 3.475658 4.011259 4.632263 8 N 5.301961 5.311023 3.619307 2.865050 3.618637 9 N 2.598376 7.659224 4.713037 4.189939 4.254485 10 N 9.320660 14.632888 11.545520 11.681242 11.608516 11 C 7.235505 5.126029 4.674980 4.576515 5.108815 12 C 5.568206 5.287815 4.852587 3.001728 3.660238 13 C 4.246288 5.769316 2.964083 2.344081 3.191145 14 C 3.316960 4.896778 2.827412 1.407864 1.951840 15 C 4.525547 3.609024 2.354504 2.456241 2.518166 16 C 5.043388 2.343242 3.623892 2.777600 2.479976 17 C 6.333024 1.348977 4.079382 4.160256 3.810581 18 C 7.065275 2.369895 3.618542 5.045583 4.813433 19 C 6.729408 3.628971 2.370003 4.887822 4.849377 20 C 5.541890 4.055766 1.377254 3.755131 3.872328 21 C 2.802371 5.817658 2.842987 2.389703 2.694730 22 C 1.766757 6.673607 4.150767 2.852249 2.984003 23 C 1.677194 8.419557 6.559667 4.407610 4.361059 24 C 2.557296 8.561211 6.028918 4.879405 4.869556 25 C 3.983297 9.789121 7.035898 6.335652 6.300797 26 C 4.663063 10.857319 8.383862 7.272258 7.204192 27 C 6.038570 12.033914 9.399648 8.610069 8.533714 28 C 6.743107 12.244981 9.258674 9.102463 9.042543 29 C 6.300845 11.315145 8.062024 8.380983 8.348786 30 C 4.997478 10.059502 6.859368 7.001834 6.986170 31 C 8.165160 13.554178 10.503887 10.525465 10.457710 32 H 8.268701 5.376106 5.227677 5.589734 6.058096 33 H 5.024760 5.670949 5.466124 2.678905 3.332245 34 H 4.754406 2.554464 4.517323 2.435421 1.978530 35 H 8.061206 2.575737 4.533463 6.083241 5.789100 36 H 3.747938 6.103060 2.177168 3.367535 3.651420 37 H 2.408236 9.191134 7.623779 5.178033 5.087134 38 H 4.369658 10.884914 8.761486 7.110303 7.028710 39 H 6.720180 12.884349 10.420371 9.387667 9.295132 40 H 7.134629 11.674749 8.200307 9.014056 8.993592 41 H 4.954219 9.394178 5.925791 6.578499 6.593920 42 H 4.882103 6.212981 2.330357 3.293137 4.059371 43 H 3.901727 6.636678 3.885422 2.490511 3.439763 6 7 8 9 10 6 N 0.000000 7 N 2.257940 0.000000 8 N 2.183983 1.351397 0.000000 9 N 7.962423 6.874775 6.016419 0.000000 10 N 15.519925 14.280045 13.505051 7.582393 0.000000 11 C 1.357247 1.317071 2.077942 7.940215 15.437782 12 C 1.317766 2.204870 1.344022 6.782689 14.310766 13 C 3.585188 2.425770 1.439025 4.669709 12.093333 14 C 4.258247 3.350071 2.454922 3.766037 11.340413 15 C 4.259267 3.190254 2.854573 4.637612 12.035489 16 C 4.137834 3.715429 3.435540 5.581018 12.901641 17 C 4.756566 4.279321 4.388130 6.622520 13.699455 18 C 5.456172 4.462798 4.866884 6.863199 13.681000 19 C 5.527540 4.017483 4.465932 6.155145 12.907290 20 C 4.937084 3.327861 3.467923 5.040692 12.101841 21 C 5.697675 4.544762 3.747419 2.370652 9.902332 22 C 6.695222 5.791751 4.836945 1.340482 8.877961 23 C 8.452815 7.933787 6.806574 2.298135 7.751994 24 C 8.843693 7.969405 6.991527 1.332952 6.837539 25 C 10.263718 9.270436 8.352759 2.431073 5.370217 26 C 11.270752 10.438915 9.437453 3.704760 4.818482 27 C 12.585141 11.654393 10.701748 4.843859 3.498968 28 C 12.975957 11.826898 10.996677 5.043963 2.586973 29 C 12.118553 10.815111 10.087524 4.204746 3.500459 30 C 10.750797 9.498358 8.739184 2.823757 4.818271 31 C 14.378343 13.174738 12.377313 6.440431 1.158969 32 H 2.146069 2.093131 3.116458 8.865485 16.319758 33 H 2.146535 3.226646 2.126146 6.601823 14.044738 34 H 3.985882 4.118999 3.585733 5.786772 13.126375 35 H 6.245992 5.343397 5.862632 7.796918 14.372051 36 H 6.181800 4.674073 4.144094 2.545987 9.701810 37 H 9.185867 8.837853 7.655340 3.329668 7.685373 38 H 11.128850 10.504979 9.412507 4.059672 5.615691 39 H 13.389244 12.560467 11.557732 5.803048 3.480491 40 H 12.605256 11.153583 10.535567 4.841973 3.482049 41 H 10.143932 8.747500 8.096682 2.463273 5.634286 42 H 4.202057 2.490226 2.046732 4.747207 11.936871 43 H 4.000180 3.233985 2.078042 4.611510 11.871574 11 12 13 14 15 11 C 0.000000 12 C 2.086255 0.000000 13 C 3.457685 2.513491 0.000000 14 C 4.249042 3.197947 1.546307 0.000000 15 C 3.983157 3.592068 2.540181 1.555519 0.000000 16 C 4.080879 3.708772 3.552270 2.554244 1.394115 17 C 4.484076 4.662020 4.678844 3.815912 2.384371 18 C 4.846150 5.425300 5.058733 4.341026 2.785896 19 C 4.739160 5.333114 4.409964 3.854813 2.432221 20 C 4.280714 4.463803 3.141036 2.575049 1.390561 21 C 5.592379 4.603769 2.497923 1.472358 2.425046 22 C 6.771190 5.503295 3.564330 2.556182 3.608420 23 C 8.787742 7.187561 5.609057 4.707543 5.825655 24 C 8.968868 7.608230 5.668768 4.773069 5.747498 25 C 10.325295 9.033722 6.989220 6.140873 7.021934 26 C 11.442840 10.008084 8.099451 7.267551 8.223111 27 C 12.701419 11.328574 9.335065 8.525418 9.417697 28 C 12.948574 11.757885 9.597936 8.809905 9.571983 29 C 11.978540 10.947671 8.687611 7.912819 8.568207 30 C 10.639658 9.577909 7.348542 6.542693 7.240494 31 C 14.318361 13.165432 10.970161 10.203276 10.924852 32 H 1.077323 3.125891 4.441255 5.199189 4.727647 33 H 3.142813 1.075932 2.840957 3.309259 3.995760 34 H 4.281481 3.494725 3.790065 2.785247 2.174615 35 H 5.597903 6.358376 6.127234 5.422935 3.867444 36 H 5.843458 5.198251 2.904011 2.186911 2.666535 37 H 9.626206 7.914935 6.515955 5.651079 6.785808 38 H 11.427688 9.848594 8.135145 7.308959 8.355469 39 H 13.574247 12.116376 10.209715 9.408010 10.344108 40 H 12.357223 11.480862 9.143357 8.408198 8.942169 41 H 9.924192 9.026764 6.720149 5.936490 6.510425 42 H 3.739347 3.331414 1.083228 2.176083 2.843872 43 H 4.119878 2.786726 1.087941 2.150495 3.469167 16 17 18 19 20 16 C 0.000000 17 C 1.382804 0.000000 18 C 2.428427 1.391871 0.000000 19 C 2.812669 2.399268 1.384792 0.000000 20 C 2.389030 2.706931 2.354284 1.365962 0.000000 21 C 3.550198 4.677548 4.974448 4.272515 2.990704 22 C 4.496223 5.666678 6.083894 5.490138 4.282670 23 C 6.432412 7.630824 8.225824 7.789909 6.642032 24 C 6.546598 7.636146 8.000918 7.395108 6.290907 25 C 7.851659 8.854005 9.100981 8.431976 7.406291 26 C 8.963462 10.003892 10.345194 9.746172 8.710148 27 C 10.188105 11.166662 11.418430 10.773684 9.794779 28 C 10.429073 11.306268 11.388740 10.648370 9.753033 29 C 9.497216 10.308831 10.276581 9.464416 8.613231 30 C 8.174427 9.041915 9.076308 8.284075 7.364074 31 C 11.787936 12.617954 12.640128 11.878873 11.036503 32 H 4.728191 4.846852 5.039612 5.008701 4.813539 33 H 4.036111 5.142822 6.064461 6.028997 5.070100 34 H 1.079256 2.126956 3.392470 3.890435 3.387724 35 H 3.385375 2.127162 1.086075 2.172466 3.360512 36 H 3.948342 4.855197 4.843078 3.901677 2.687495 37 H 7.288903 8.495041 9.168341 8.802165 7.667679 38 H 8.999675 10.108567 10.586999 10.078222 8.998182 39 H 11.063258 12.066692 12.378994 11.777109 10.786121 40 H 9.916015 10.630001 10.458849 9.581066 8.822948 41 H 7.515253 8.313004 8.233966 7.368014 6.489330 42 H 4.060424 5.004063 5.088127 4.185397 2.943384 43 H 4.395878 5.619292 6.096912 5.469630 4.169172 21 22 23 24 25 21 C 0.000000 22 C 1.376723 0.000000 23 C 3.775653 2.414103 0.000000 24 C 3.515655 2.218232 1.403627 0.000000 25 C 4.792692 3.598288 2.551486 1.467582 0.000000 26 C 6.004494 4.716296 3.012270 2.499892 1.397109 27 C 7.200722 5.971386 4.393698 3.765393 2.413268 28 C 7.394647 6.315421 5.204126 4.250605 2.783245 29 C 6.455709 5.537809 4.960368 3.745540 2.413845 30 C 5.092779 4.157430 3.788869 2.470722 1.398116 31 C 8.773236 7.727950 6.606757 5.678584 4.211248 32 H 6.503030 7.732610 9.808921 9.939187 11.272620 33 H 4.632485 5.289179 6.666378 7.264201 8.713185 34 H 3.879334 4.601588 6.242839 6.586094 7.953837 35 H 6.011732 7.082849 9.176097 8.920553 9.962378 36 H 1.080690 2.083214 4.441965 3.854523 4.912611 37 H 4.818991 3.473496 1.077463 2.232255 2.933574 38 H 6.183471 4.827050 2.704276 2.736340 2.159491 39 H 8.131684 6.856027 5.044670 4.638511 3.393208 40 H 6.937143 6.179096 5.902741 4.610723 3.394506 41 H 4.466098 3.771375 4.061570 2.659461 2.142587 42 H 2.684143 3.864202 6.049014 5.867532 7.062890 43 H 2.812243 3.523940 5.228221 5.429232 6.750978 26 27 28 29 30 26 C 0.000000 27 C 1.382349 0.000000 28 C 2.403212 1.397354 0.000000 29 C 2.786118 2.424222 1.398224 0.000000 30 C 2.413128 2.784967 2.402380 1.381192 0.000000 31 C 3.707840 2.444844 1.428004 2.446441 3.707576 32 H 12.423908 13.663529 13.857744 12.841511 11.519110 33 H 9.574456 10.925083 11.471706 10.771129 9.400304 34 H 8.950357 10.229525 10.610242 9.791749 8.449899 35 H 11.203203 12.232724 12.151627 11.022626 9.874969 36 H 6.234538 7.305040 7.293973 6.206846 4.909963 37 H 2.874422 4.204639 5.249906 5.291442 4.305821 38 H 1.080128 2.124074 3.375561 3.866154 3.399117 39 H 2.140958 1.079803 2.151381 3.401805 3.864753 40 H 3.866084 3.401573 2.151898 1.079987 2.140989 41 H 3.387612 3.864551 3.385287 2.139493 1.079660 42 H 8.256981 9.407138 9.521963 8.512340 7.227124 43 H 7.747754 9.002013 9.369571 8.570164 7.244936 31 32 33 34 35 31 C 0.000000 32 H 15.211687 0.000000 33 H 12.891317 4.154550 0.000000 34 H 11.995482 5.008700 3.571727 0.000000 35 H 13.361138 5.623858 7.019536 4.248685 0.000000 36 H 8.610318 6.654194 5.401529 4.512167 5.829398 37 H 6.579936 10.664874 7.288514 6.990928 10.103825 38 H 4.566908 12.442387 9.310066 8.857918 11.472032 39 H 2.665424 14.557073 11.647240 11.036559 13.194631 40 H 2.667054 13.166702 11.391691 10.310159 11.148065 41 H 4.582935 10.756032 8.959608 7.904471 9.018752 42 H 10.845203 4.578879 3.826712 4.525323 6.121513 43 H 10.745685 5.144468 2.779468 4.438476 7.172388 36 37 38 39 40 36 H 0.000000 37 H 5.516530 0.000000 38 H 6.585161 2.201876 0.000000 39 H 8.301837 4.644807 2.446154 0.000000 40 H 6.531532 6.313057 4.946087 4.292229 0.000000 41 H 4.104728 4.788029 4.288626 4.944351 2.472223 42 H 2.671388 7.017567 8.421517 10.333737 8.855509 43 H 3.371707 6.047101 7.694600 9.815841 9.107135 41 42 43 41 H 0.000000 42 H 6.496654 0.000000 43 H 6.739642 1.779739 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356867 0.0584151 0.0556114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0247043619 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.9895127235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.001661 -0.000877 0.000476 Rot= 1.000000 0.000015 -0.000004 -0.000060 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2508 779. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3144 3020. Error on total polarization charges = 0.01008 SCF Done: E(RPW6B95D3) = -1756.80634956 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011925 0.000007048 0.000010307 2 9 -0.000000039 -0.000001437 -0.000004070 3 9 -0.000001351 -0.000006574 -0.000005260 4 8 -0.000006234 -0.000013638 0.000008657 5 1 0.000003835 0.000002364 -0.000006419 6 7 0.000002122 0.000004243 -0.000016921 7 7 0.000001067 -0.000012931 -0.000003717 8 7 0.000000264 -0.000012981 -0.000009871 9 7 0.000001068 0.000002514 -0.000012645 10 7 0.000005841 0.000001069 0.000002210 11 6 -0.000003843 0.000011506 -0.000012184 12 6 -0.000004072 0.000009925 0.000026230 13 6 -0.000019112 -0.000001816 0.000010825 14 6 0.000001927 0.000019419 0.000003104 15 6 0.000009966 -0.000015882 0.000016525 16 6 0.000000484 0.000012827 -0.000003089 17 6 -0.000007081 0.000008459 -0.000004954 18 6 0.000004074 -0.000007392 0.000005099 19 6 -0.000000279 0.000007951 0.000006638 20 6 0.000003242 0.000010654 -0.000002450 21 6 0.000001268 -0.000007876 -0.000018790 22 6 0.000002543 -0.000007537 0.000009901 23 6 0.000012047 0.000002221 -0.000016896 24 6 -0.000011092 -0.000004555 0.000019969 25 6 0.000002438 0.000007468 -0.000002677 26 6 0.000002109 -0.000003931 -0.000009728 27 6 -0.000000986 0.000007472 0.000008838 28 6 0.000006570 -0.000006318 -0.000005502 29 6 0.000000610 0.000004493 0.000006970 30 6 0.000006793 -0.000010816 -0.000005235 31 6 -0.000002395 -0.000002843 0.000003188 32 1 -0.000001087 -0.000001161 -0.000003944 33 1 -0.000003838 -0.000000768 0.000001626 34 1 -0.000005918 -0.000000114 0.000001157 35 1 -0.000005262 0.000001682 0.000001454 36 1 0.000001297 0.000003271 0.000003491 37 1 0.000000363 -0.000003844 -0.000000817 38 1 -0.000000730 -0.000001025 -0.000000555 39 1 0.000001681 -0.000001113 -0.000000429 40 1 0.000003816 -0.000001522 0.000000737 41 1 0.000001736 0.000001431 0.000000905 42 1 0.000007132 0.000000149 -0.000000773 43 1 0.000000949 -0.000000090 -0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026230 RMS 0.000007609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023366 RMS 0.000004062 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.16D-08 DEPred=-2.26D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.83D-03 DXMaxT set to 1.55D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00431 0.00587 0.00988 0.01125 Eigenvalues --- 0.01261 0.01554 0.01587 0.01704 0.01839 Eigenvalues --- 0.01851 0.01908 0.01991 0.02074 0.02118 Eigenvalues --- 0.02124 0.02180 0.02182 0.02188 0.02223 Eigenvalues --- 0.02225 0.02230 0.02253 0.02258 0.02267 Eigenvalues --- 0.02293 0.02344 0.02397 0.02439 0.02505 Eigenvalues --- 0.02538 0.02573 0.02603 0.03610 0.05250 Eigenvalues --- 0.05508 0.05606 0.06145 0.06698 0.07625 Eigenvalues --- 0.07861 0.08402 0.09323 0.12013 0.12743 Eigenvalues --- 0.15813 0.15881 0.15952 0.15997 0.16001 Eigenvalues --- 0.16005 0.16007 0.16039 0.16088 0.16132 Eigenvalues --- 0.16355 0.16477 0.19775 0.22006 0.22042 Eigenvalues --- 0.22920 0.23000 0.23390 0.23679 0.23794 Eigenvalues --- 0.23904 0.24053 0.24957 0.24981 0.25035 Eigenvalues --- 0.25174 0.25360 0.25856 0.25885 0.27188 Eigenvalues --- 0.28284 0.28388 0.32510 0.33870 0.34885 Eigenvalues --- 0.35022 0.35257 0.35485 0.35757 0.35807 Eigenvalues --- 0.35878 0.35920 0.35950 0.36082 0.36196 Eigenvalues --- 0.36325 0.36432 0.36969 0.37668 0.40212 Eigenvalues --- 0.41274 0.41640 0.42230 0.42552 0.42959 Eigenvalues --- 0.43868 0.45291 0.46072 0.46180 0.46845 Eigenvalues --- 0.47219 0.47257 0.47449 0.48109 0.49487 Eigenvalues --- 0.50435 0.50934 0.52308 0.52522 0.54058 Eigenvalues --- 0.54448 0.55013 0.55903 0.56767 0.57939 Eigenvalues --- 0.61153 0.74487 1.28924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.32995659D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86728 -0.86728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00098371 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33869 -0.00001 0.00006 -0.00003 0.00003 3.33871 R2 3.16944 -0.00001 0.00000 -0.00003 -0.00003 3.16941 R3 2.54920 0.00000 -0.00002 0.00001 -0.00001 2.54918 R4 2.60263 -0.00001 0.00004 -0.00001 0.00003 2.60266 R5 1.82365 -0.00001 -0.00001 -0.00000 -0.00001 1.82364 R6 2.66048 0.00001 0.00003 0.00002 0.00005 2.66053 R7 2.56483 0.00000 0.00001 -0.00000 0.00001 2.56483 R8 2.49022 0.00002 -0.00002 0.00002 0.00001 2.49022 R9 2.55377 0.00001 -0.00000 0.00000 -0.00000 2.55377 R10 2.48890 0.00000 -0.00001 0.00000 -0.00000 2.48890 R11 2.53983 -0.00002 0.00001 -0.00002 -0.00001 2.53982 R12 2.71936 0.00001 -0.00000 0.00002 0.00002 2.71938 R13 2.53314 -0.00000 -0.00004 0.00000 -0.00003 2.53311 R14 2.51891 0.00001 0.00001 0.00000 0.00001 2.51893 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 -0.00000 0.00000 -0.00000 2.03321 R18 2.92210 -0.00001 -0.00007 0.00000 -0.00006 2.92203 R19 2.04700 0.00000 -0.00001 0.00000 -0.00000 2.04700 R20 2.05591 0.00000 -0.00000 0.00000 -0.00000 2.05591 R21 2.93951 -0.00001 -0.00001 -0.00003 -0.00003 2.93947 R22 2.78235 -0.00001 0.00004 -0.00002 0.00001 2.78236 R23 2.63450 0.00000 -0.00001 0.00000 -0.00000 2.63449 R24 2.62778 0.00001 0.00002 0.00001 0.00003 2.62781 R25 2.61312 0.00000 -0.00001 0.00000 -0.00000 2.61312 R26 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R27 2.63025 -0.00001 0.00002 -0.00001 0.00001 2.63027 R28 2.61688 0.00001 -0.00001 0.00001 0.00000 2.61688 R29 2.05238 0.00000 -0.00000 0.00000 0.00000 2.05239 R30 2.58129 0.00000 -0.00003 0.00001 -0.00002 2.58127 R31 2.60163 0.00000 0.00000 -0.00000 0.00000 2.60163 R32 2.04221 0.00000 -0.00000 0.00001 0.00000 2.04221 R33 2.65247 0.00000 -0.00001 0.00001 0.00000 2.65247 R34 2.03611 0.00000 -0.00000 0.00000 0.00000 2.03611 R35 2.77333 -0.00001 0.00001 -0.00001 -0.00000 2.77333 R36 2.64015 -0.00000 -0.00000 -0.00000 -0.00001 2.64015 R37 2.64206 -0.00001 0.00001 -0.00001 0.00000 2.64206 R38 2.61226 0.00001 0.00000 0.00001 0.00001 2.61227 R39 2.04115 0.00000 -0.00001 0.00000 -0.00001 2.04114 R40 2.64062 -0.00001 0.00000 -0.00001 -0.00000 2.64061 R41 2.04053 -0.00000 -0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 0.00000 2.64226 R43 2.69854 0.00000 -0.00001 0.00001 -0.00001 2.69853 R44 2.61007 0.00001 -0.00001 0.00001 0.00000 2.61008 R45 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 -0.00000 0.00000 -0.00000 2.04026 A1 1.55282 0.00000 -0.00000 -0.00000 -0.00001 1.55282 A2 1.90694 -0.00000 -0.00000 0.00000 0.00000 1.90695 A3 1.78885 0.00000 0.00000 -0.00000 0.00000 1.78885 A4 1.78506 0.00001 -0.00000 0.00002 0.00002 1.78507 A5 1.91587 -0.00000 0.00000 -0.00001 -0.00001 1.91586 A6 2.10709 0.00001 -0.00002 0.00002 -0.00000 2.10708 A7 2.25352 -0.00001 0.00005 -0.00001 0.00003 2.25355 A8 1.95725 -0.00000 0.00003 -0.00001 0.00002 1.95727 A9 2.01039 -0.00001 -0.00000 -0.00001 -0.00001 2.01038 A10 2.15089 0.00000 0.00001 -0.00000 0.00000 2.15089 A11 2.12187 0.00001 -0.00001 0.00002 0.00001 2.12189 A12 1.92448 0.00000 -0.00000 0.00001 0.00001 1.92449 A13 2.21964 0.00000 0.00001 0.00000 0.00001 2.21965 A14 2.13906 -0.00000 -0.00001 -0.00001 -0.00002 2.13904 A15 1.93009 -0.00000 -0.00001 -0.00000 -0.00001 1.93007 A16 1.87874 -0.00000 -0.00002 -0.00000 -0.00003 1.87871 A17 1.91746 -0.00000 0.00003 -0.00002 0.00001 1.91747 A18 1.92785 0.00001 0.00000 0.00003 0.00004 1.92789 A19 1.88816 0.00000 0.00001 0.00001 0.00002 1.88818 A20 1.92182 -0.00000 -0.00001 -0.00002 -0.00002 1.92180 A21 1.83133 -0.00000 -0.00004 0.00001 -0.00002 1.83131 A22 1.95247 0.00000 -0.00001 0.00001 0.00000 1.95247 A23 1.95678 -0.00000 -0.00001 -0.00003 -0.00004 1.95674 A24 1.91908 0.00000 0.00005 0.00001 0.00006 1.91915 A25 1.94885 0.00000 0.00012 -0.00001 0.00012 1.94896 A26 1.85705 -0.00001 -0.00012 0.00000 -0.00011 1.85694 A27 2.09237 0.00001 0.00001 0.00002 0.00003 2.09241 A28 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12525 A29 2.06242 -0.00001 -0.00001 -0.00002 -0.00003 2.06238 A30 2.06521 0.00001 0.00001 0.00001 0.00002 2.06523 A31 2.13951 -0.00000 -0.00004 0.00001 -0.00003 2.13948 A32 2.07692 -0.00000 0.00003 -0.00002 0.00001 2.07693 A33 2.06174 -0.00000 0.00001 -0.00001 0.00001 2.06175 A34 2.08879 0.00000 0.00000 0.00001 0.00002 2.08881 A35 2.13174 -0.00000 -0.00002 -0.00001 -0.00002 2.13171 A36 2.08665 0.00000 0.00001 0.00001 0.00002 2.08667 A37 2.05521 -0.00000 -0.00003 -0.00001 -0.00004 2.05518 A38 2.14048 0.00000 0.00001 -0.00000 0.00001 2.14049 A39 2.05443 -0.00000 -0.00001 -0.00002 -0.00003 2.05440 A40 2.03451 -0.00001 -0.00001 -0.00001 -0.00003 2.03449 A41 2.08611 0.00000 -0.00001 -0.00000 -0.00001 2.08611 A42 2.16163 0.00000 0.00002 0.00001 0.00004 2.16166 A43 2.22620 0.00000 0.00002 -0.00001 0.00001 2.22621 A44 2.04278 0.00000 -0.00004 0.00002 -0.00002 2.04276 A45 2.01417 -0.00000 0.00002 -0.00001 0.00001 2.01419 A46 1.96821 0.00000 -0.00002 0.00001 -0.00001 1.96820 A47 2.19331 0.00000 -0.00002 -0.00000 -0.00002 2.19329 A48 2.12033 -0.00000 0.00004 -0.00001 0.00003 2.12036 A49 1.95313 0.00000 0.00001 0.00001 0.00002 1.95315 A50 2.10034 -0.00000 -0.00005 -0.00001 -0.00006 2.10028 A51 2.22969 0.00000 0.00004 0.00000 0.00004 2.22973 A52 1.99334 -0.00001 -0.00002 -0.00001 -0.00003 1.99331 A53 2.10130 0.00000 -0.00002 0.00000 -0.00001 2.10128 A54 2.18851 0.00001 0.00003 0.00001 0.00004 2.18855 A55 2.12089 -0.00000 0.00003 -0.00002 0.00001 2.12091 A56 2.07873 0.00000 -0.00001 0.00001 -0.00001 2.07873 A57 2.08356 0.00000 -0.00001 0.00001 -0.00001 2.08355 A58 2.10332 -0.00000 0.00001 -0.00000 0.00000 2.10332 A59 2.10813 0.00000 0.00002 -0.00000 0.00002 2.10815 A60 2.07173 0.00000 -0.00003 0.00000 -0.00002 2.07171 A61 2.08852 -0.00000 0.00000 -0.00000 0.00000 2.08852 A62 2.09989 -0.00000 -0.00000 -0.00000 -0.00001 2.09988 A63 2.09478 0.00000 -0.00000 0.00000 0.00000 2.09478 A64 2.09896 0.00000 -0.00001 0.00001 -0.00000 2.09895 A65 2.09152 -0.00000 -0.00000 -0.00000 -0.00001 2.09151 A66 2.09271 -0.00000 0.00001 -0.00000 0.00001 2.09272 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 -0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10434 -0.00000 0.00001 -0.00000 0.00001 2.10435 A71 2.07947 0.00000 -0.00001 0.00001 0.00000 2.07947 A72 2.09938 -0.00000 -0.00000 -0.00001 -0.00001 2.09937 A73 3.14190 0.00000 -0.00002 0.00002 0.00000 3.14190 A74 3.14119 0.00000 -0.00005 0.00003 -0.00001 3.14118 D1 -0.00579 -0.00000 0.00003 -0.00014 -0.00010 -0.00590 D2 3.08057 -0.00000 -0.00004 -0.00002 -0.00007 3.08050 D3 0.00206 0.00000 -0.00001 0.00014 0.00013 0.00219 D4 3.13739 0.00000 0.00014 0.00005 0.00019 3.13757 D5 -2.85007 0.00000 -0.00019 0.00024 0.00005 -2.85002 D6 -0.76994 0.00001 -0.00015 0.00027 0.00012 -0.76983 D7 1.31468 0.00000 -0.00031 0.00026 -0.00005 1.31463 D8 0.00316 0.00000 -0.00001 -0.00006 -0.00007 0.00308 D9 3.13675 -0.00000 0.00001 0.00001 0.00002 3.13677 D10 -0.01129 -0.00000 0.00003 0.00003 0.00005 -0.01124 D11 3.13335 -0.00000 -0.00002 0.00001 -0.00000 3.13335 D12 -0.01280 0.00000 0.00002 -0.00005 -0.00003 -0.01282 D13 -3.04104 0.00000 -0.00019 -0.00001 -0.00021 -3.04124 D14 0.00596 -0.00000 -0.00001 0.00007 0.00006 0.00602 D15 -3.12778 0.00000 -0.00003 0.00000 -0.00003 -3.12780 D16 0.01595 0.00000 -0.00003 0.00001 -0.00002 0.01593 D17 -3.12852 -0.00000 0.00001 0.00002 0.00003 -3.12849 D18 3.03189 0.00000 0.00020 -0.00002 0.00018 3.03207 D19 -0.11258 0.00000 0.00024 -0.00001 0.00023 -0.11235 D20 1.75981 0.00000 0.00018 -0.00005 0.00012 1.75994 D21 -0.34762 -0.00000 0.00020 -0.00009 0.00011 -0.34751 D22 -2.44036 0.00000 0.00020 -0.00006 0.00015 -2.44021 D23 -1.24415 0.00000 -0.00008 -0.00001 -0.00009 -1.24424 D24 2.93160 -0.00000 -0.00006 -0.00005 -0.00011 2.93149 D25 0.83886 0.00000 -0.00005 -0.00001 -0.00007 0.83880 D26 0.00804 0.00000 -0.00005 0.00010 0.00005 0.00809 D27 -3.08094 -0.00000 0.00003 -0.00001 0.00001 -3.08093 D28 -0.00654 0.00000 0.00004 0.00001 0.00005 -0.00649 D29 -3.13874 -0.00000 -0.00001 -0.00004 -0.00005 -3.13879 D30 1.21149 -0.00000 0.00001 0.00000 0.00001 1.21150 D31 -0.89090 -0.00000 0.00001 -0.00002 -0.00001 -0.89091 D32 -2.94807 -0.00000 0.00004 -0.00003 0.00001 -2.94805 D33 -2.99376 0.00000 -0.00003 0.00002 -0.00001 -2.99377 D34 1.18704 -0.00000 -0.00002 -0.00001 -0.00003 1.18701 D35 -0.87013 0.00000 0.00001 -0.00001 -0.00001 -0.87013 D36 -0.88914 0.00000 -0.00002 0.00002 -0.00000 -0.88914 D37 -2.99152 -0.00000 -0.00002 -0.00001 -0.00003 -2.99155 D38 1.23450 0.00000 0.00001 -0.00001 -0.00000 1.23449 D39 -0.06903 -0.00000 0.00011 -0.00004 0.00007 -0.06896 D40 -3.12379 -0.00000 0.00012 -0.00010 0.00002 -3.12377 D41 1.95851 -0.00000 0.00010 -0.00001 0.00009 1.95859 D42 -1.09625 -0.00000 0.00011 -0.00007 0.00003 -1.09621 D43 -2.21146 0.00000 0.00021 -0.00001 0.00020 -2.21126 D44 1.01697 0.00000 0.00022 -0.00008 0.00014 1.01712 D45 0.10647 -0.00000 0.00006 -0.00014 -0.00008 0.10639 D46 -3.02580 -0.00000 0.00013 -0.00013 -0.00001 -3.02581 D47 -1.94296 -0.00000 0.00003 -0.00013 -0.00010 -1.94307 D48 1.20795 -0.00000 0.00009 -0.00012 -0.00003 1.20792 D49 2.24618 -0.00000 -0.00003 -0.00014 -0.00017 2.24600 D50 -0.88609 -0.00000 0.00003 -0.00013 -0.00010 -0.88619 D51 -3.08629 -0.00000 0.00003 -0.00009 -0.00006 -3.08634 D52 -0.00520 -0.00000 0.00002 -0.00004 -0.00002 -0.00522 D53 -0.02843 -0.00000 0.00002 -0.00002 -0.00000 -0.02844 D54 3.05265 0.00000 0.00001 0.00002 0.00003 3.05268 D55 0.03928 0.00000 -0.00003 0.00013 0.00010 0.03938 D56 3.13417 0.00001 -0.00005 0.00017 0.00012 3.13429 D57 -3.01691 0.00000 -0.00002 0.00007 0.00005 -3.01686 D58 0.07798 0.00000 -0.00004 0.00010 0.00006 0.07805 D59 3.13612 -0.00000 0.00001 -0.00003 -0.00001 3.13611 D60 -0.05151 -0.00000 -0.00001 -0.00006 -0.00007 -0.05158 D61 0.05282 -0.00000 0.00003 -0.00007 -0.00004 0.05278 D62 -3.13481 -0.00000 0.00000 -0.00010 -0.00010 -3.13491 D63 -3.10169 0.00000 -0.00001 0.00004 0.00003 -3.10166 D64 0.08285 0.00000 0.00001 0.00007 0.00008 0.08293 D65 0.08664 0.00000 0.00002 0.00007 0.00009 0.08673 D66 -3.01200 0.00000 0.00004 0.00010 0.00014 -3.01187 D67 -0.03815 -0.00000 -0.00003 0.00000 -0.00003 -0.03817 D68 3.05831 -0.00000 -0.00005 -0.00003 -0.00008 3.05823 D69 3.04979 -0.00000 0.00003 -0.00005 -0.00003 3.04976 D70 -0.04380 -0.00000 0.00004 -0.00009 -0.00005 -0.04385 D71 0.08564 -0.00000 0.00024 -0.00013 0.00010 0.08574 D72 -3.11567 -0.00000 0.00015 -0.00001 0.00014 -3.11553 D73 -3.06515 -0.00000 0.00017 -0.00014 0.00003 -3.06512 D74 0.01672 -0.00000 0.00009 -0.00002 0.00007 0.01679 D75 0.00205 -0.00000 -0.00002 -0.00012 -0.00013 0.00192 D76 3.13370 -0.00000 0.00004 -0.00006 -0.00002 3.13367 D77 -3.13270 -0.00000 -0.00018 -0.00002 -0.00019 -3.13289 D78 -0.00105 0.00000 -0.00012 0.00004 -0.00009 -0.00114 D79 -3.08504 -0.00000 -0.00158 -0.00003 -0.00162 -3.08666 D80 0.05749 -0.00000 -0.00154 -0.00003 -0.00157 0.05593 D81 0.06707 -0.00000 -0.00164 -0.00009 -0.00173 0.06534 D82 -3.07358 -0.00000 -0.00159 -0.00009 -0.00168 -3.07526 D83 -3.13851 0.00000 0.00002 0.00000 0.00002 -3.13850 D84 0.00788 -0.00000 -0.00010 -0.00000 -0.00011 0.00777 D85 0.00213 -0.00000 -0.00003 0.00000 -0.00003 0.00210 D86 -3.13466 -0.00000 -0.00015 -0.00001 -0.00016 -3.13482 D87 3.13869 -0.00000 -0.00002 -0.00000 -0.00002 3.13867 D88 -0.00147 0.00000 -0.00003 -0.00000 -0.00003 -0.00150 D89 -0.00198 0.00000 0.00003 -0.00000 0.00003 -0.00195 D90 3.14104 0.00000 0.00002 0.00000 0.00002 3.14106 D91 -0.00068 0.00000 0.00001 0.00000 0.00001 -0.00066 D92 -3.14091 -0.00000 -0.00003 -0.00000 -0.00003 -3.14094 D93 3.13622 0.00000 0.00013 0.00001 0.00014 3.13635 D94 -0.00402 0.00000 0.00009 0.00001 0.00009 -0.00393 D95 -0.00096 -0.00000 0.00001 -0.00000 0.00001 -0.00095 D96 3.14096 -0.00000 -0.00001 -0.00000 -0.00001 3.14095 D97 3.13928 0.00000 0.00005 0.00000 0.00005 3.13933 D98 -0.00198 -0.00000 0.00003 -0.00000 0.00003 -0.00195 D99 0.00111 0.00000 -0.00001 0.00000 -0.00001 0.00110 D100 -3.14123 0.00000 0.00001 0.00000 0.00001 -3.14122 D101 -3.14081 0.00000 0.00001 0.00000 0.00001 -3.14080 D102 0.00004 0.00000 0.00002 0.00000 0.00003 0.00006 D103 0.00037 -0.00000 -0.00001 -0.00000 -0.00001 0.00036 D104 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D105 -3.14047 -0.00000 -0.00003 0.00000 -0.00003 -3.14050 D106 -0.00032 -0.00000 -0.00002 -0.00000 -0.00002 -0.00034 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.006007 0.000006 NO RMS Displacement 0.000984 0.000004 NO Predicted change in Energy=-1.664976D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232877 5.344380 7.762062 2 9 0 -0.191902 7.365340 1.407392 3 9 0 2.988448 10.101429 4.849981 4 8 0 2.752080 5.899864 5.089319 5 1 0 1.808908 5.708668 5.017546 6 7 0 4.879428 6.222735 1.536078 7 7 0 4.823261 8.231163 2.566281 8 7 0 4.702334 7.229940 3.465836 9 7 0 1.898606 7.717188 8.766827 10 7 0 -0.128224 9.168254 15.927753 11 6 0 4.930479 7.574827 1.429444 12 6 0 4.726268 6.044616 2.832740 13 6 0 4.434792 7.514245 4.850904 14 6 0 2.938546 7.292890 5.172169 15 6 0 2.056050 8.057701 4.144623 16 6 0 1.276532 7.346725 3.233351 17 6 0 0.555937 8.057607 2.291260 18 6 0 0.539926 9.449176 2.266754 19 6 0 1.344738 10.157141 3.143520 20 6 0 2.094055 9.443438 4.035131 21 6 0 2.583565 7.821615 6.499682 22 6 0 2.228754 7.105480 7.620677 23 6 0 1.796071 5.502985 9.373576 24 6 0 1.659981 6.848525 9.749306 25 6 0 1.279244 7.323893 11.084544 26 6 0 1.086968 6.438223 12.147805 27 6 0 0.724893 6.908507 13.396259 28 6 0 0.551077 8.280736 13.594668 29 6 0 0.743013 9.175435 12.537450 30 6 0 1.104525 8.695155 11.293934 31 6 0 0.176306 8.770475 14.882646 32 1 0 5.056766 8.088795 0.491087 33 1 0 4.632733 5.107909 3.353758 34 1 0 1.257997 6.268094 3.201602 35 1 0 -0.144218 9.935014 1.577211 36 1 0 2.590912 8.895697 6.618790 37 1 0 1.648541 4.628864 9.986011 38 1 0 1.221908 5.375063 12.013091 39 1 0 0.577701 6.221190 14.215954 40 1 0 0.607794 10.235138 12.695911 41 1 0 1.254570 9.376233 10.469747 42 1 0 4.712952 8.544986 5.034147 43 1 0 5.019808 6.850666 5.484172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.095468 0.000000 3 F 5.628554 5.426991 0.000000 4 O 2.778793 4.936723 4.215009 0.000000 5 H 2.800861 4.447585 4.551455 0.965028 0.000000 6 N 6.821923 5.200047 5.440775 4.153960 4.670437 7 N 6.483807 5.219630 3.475589 4.011292 4.632278 8 N 5.301992 5.311221 3.619215 2.865012 3.618561 9 N 2.598367 7.658675 4.713178 4.189887 4.254328 10 N 9.320693 14.632000 11.545626 11.681188 11.608351 11 C 7.235607 5.126710 4.674963 4.576637 5.108936 12 C 5.568263 5.288131 4.852527 3.001753 3.660223 13 C 4.246362 5.769423 2.964023 2.344053 3.191103 14 C 3.316958 4.896785 2.827399 1.407890 1.951858 15 C 4.525400 3.609028 2.354511 2.456250 2.518140 16 C 5.043135 2.343239 3.623885 2.777637 2.479921 17 C 6.332725 1.348970 4.079383 4.160292 3.810523 18 C 7.064974 2.369905 3.618530 5.045603 4.813375 19 C 6.729219 3.628988 2.369999 4.887857 4.849364 20 C 5.541801 4.055750 1.377269 3.755159 3.872332 21 C 2.802370 5.817458 2.843061 2.389696 2.694692 22 C 1.766771 6.673231 4.150856 2.852219 2.983897 23 C 1.677180 8.419055 6.559753 4.407530 4.360902 24 C 2.557303 8.560612 6.029062 4.879355 4.869394 25 C 3.983312 9.788424 7.036039 6.335600 6.300631 26 C 4.663082 10.855944 8.384088 7.272183 7.203751 27 C 6.038600 12.032545 9.399856 8.610000 8.533319 28 C 6.743139 12.244168 9.258793 9.102413 9.042383 29 C 6.300873 11.314976 8.062048 8.380952 8.348865 30 C 4.997498 10.059465 6.859394 7.001809 6.986293 31 C 8.165190 13.553319 10.503997 10.525411 10.457545 32 H 8.268811 5.376943 5.227676 5.589877 6.058252 33 H 5.024776 5.671105 5.466040 2.678847 3.332130 34 H 4.754098 2.554475 4.517308 2.435437 1.978413 35 H 8.060825 2.575722 4.533466 6.083246 5.789008 36 H 3.747948 6.102845 2.177271 3.367531 3.651392 37 H 2.408186 9.190660 7.623852 5.177918 5.086977 38 H 4.369696 10.883056 8.761812 7.110237 7.028052 39 H 6.720203 12.882571 10.420624 9.387579 9.294582 40 H 7.134653 11.675012 8.200244 9.014033 8.993825 41 H 4.954239 9.394799 5.925708 6.578502 6.594302 42 H 4.882230 6.213092 2.330310 3.293134 4.059365 43 H 3.901880 6.636787 3.885368 2.490487 3.439735 6 7 8 9 10 6 N 0.000000 7 N 2.257932 0.000000 8 N 2.183985 1.351395 0.000000 9 N 7.962565 6.874922 6.016545 0.000000 10 N 15.520083 14.280205 13.505211 7.582380 0.000000 11 C 1.357250 1.317070 2.077953 7.940385 15.437955 12 C 1.317770 2.204858 1.344015 6.782814 14.310925 13 C 3.585216 2.425774 1.439035 4.669891 12.093529 14 C 4.258335 3.350098 2.454890 3.766042 11.340399 15 C 4.259469 3.190409 2.854603 4.637403 12.035220 16 C 4.138230 3.715710 3.435667 5.580644 12.901130 17 C 4.757062 4.279698 4.388311 6.622055 13.698742 18 C 5.456655 4.463209 4.867078 6.862707 13.680213 19 C 5.527880 4.017800 4.466077 6.154813 12.906747 20 C 4.937256 3.328017 3.467966 5.040544 12.101599 21 C 5.697787 4.544845 3.747464 2.370658 9.902310 22 C 6.695347 5.791852 4.837024 1.340465 8.877944 23 C 8.452900 7.933858 6.806624 2.298120 7.752054 24 C 8.843843 7.969558 6.991665 1.332959 6.837546 25 C 10.263873 9.270598 8.352909 2.431069 5.370224 26 C 11.271111 10.439354 9.437917 3.704796 4.818482 27 C 12.585482 11.654804 10.702180 4.843883 3.498960 28 C 12.976116 11.827059 10.996834 5.043953 2.586972 29 C 12.118521 10.815002 10.087386 4.204696 3.500466 30 C 10.750745 9.498221 8.739004 2.823694 4.818275 31 C 14.378499 13.174896 12.377469 6.440417 1.158971 32 H 2.146073 2.093137 3.116469 8.865661 16.319926 33 H 2.146545 3.226629 2.126128 6.601902 14.044873 34 H 3.986326 4.119269 3.585865 5.786363 13.125832 35 H 6.246577 5.343895 5.862883 7.796311 14.371020 36 H 6.181908 4.674164 4.144148 2.546024 9.701793 37 H 9.185883 8.837862 7.655321 3.329668 7.685522 38 H 11.129412 10.505678 9.413263 4.059766 5.615668 39 H 13.389702 12.561037 11.558340 5.803084 3.480484 40 H 12.605083 11.153272 10.535215 4.841897 3.482064 41 H 10.143698 8.747086 8.096199 2.463158 5.634287 42 H 4.202030 2.490184 2.046719 4.747493 11.937172 43 H 4.000182 3.233959 2.078057 4.611788 11.871892 11 12 13 14 15 11 C 0.000000 12 C 2.086262 0.000000 13 C 3.457711 2.513514 0.000000 14 C 4.249150 3.197978 1.546273 0.000000 15 C 3.983429 3.592160 2.540195 1.555502 0.000000 16 C 4.081353 3.708997 3.552344 2.554253 1.394114 17 C 4.484688 4.662296 4.678946 3.815921 2.384385 18 C 4.846775 5.425572 5.058831 4.341012 2.785898 19 C 4.739614 5.333310 4.410044 3.854812 2.432246 20 C 4.280960 4.463887 3.141070 2.575049 1.390576 21 C 5.592516 4.603843 2.497997 1.472364 2.424936 22 C 6.771335 5.503395 3.564455 2.556193 3.608255 23 C 8.787848 7.187625 5.609151 4.707529 5.825471 24 C 8.969045 7.608368 5.668959 4.773088 5.747298 25 C 10.325475 9.033869 6.989419 6.140881 7.021709 26 C 11.443238 10.008490 8.100032 7.267620 8.222697 27 C 12.701795 11.328956 9.335597 8.525472 9.417292 28 C 12.948751 11.758042 9.598133 8.809900 9.571731 29 C 11.978506 10.947591 8.687449 7.912756 8.568135 30 C 10.639606 9.577796 7.348323 6.542628 7.240469 31 C 14.318533 13.165588 10.970354 10.203264 10.924588 32 H 1.077323 3.125897 4.441279 5.199312 4.727958 33 H 3.142820 1.075931 2.840964 3.309234 3.995752 34 H 4.281964 3.494984 3.790134 2.785245 2.174596 35 H 5.598649 6.358710 6.127358 5.422913 3.867440 36 H 5.843593 5.198325 2.904087 2.186905 2.666424 37 H 9.626248 7.914926 6.515976 5.651038 6.785632 38 H 11.428300 9.849248 8.136071 7.309113 8.354946 39 H 13.574751 12.116904 10.210451 9.408091 10.343597 40 H 12.357028 11.480612 9.142938 8.408087 8.942214 41 H 9.923934 9.026420 6.719540 5.936366 6.510614 42 H 3.739306 3.331400 1.083226 2.176077 2.843911 43 H 4.119855 2.786750 1.087938 2.150479 3.469177 16 17 18 19 20 16 C 0.000000 17 C 1.382803 0.000000 18 C 2.428415 1.391877 0.000000 19 C 2.812678 2.399290 1.384794 0.000000 20 C 2.389017 2.706921 2.354254 1.365950 0.000000 21 C 3.550039 4.677369 4.974244 4.272376 2.990642 22 C 4.495949 5.666352 6.083547 5.489904 4.282561 23 C 6.432081 7.630415 8.225403 7.789638 6.641909 24 C 6.546213 7.635655 8.000406 7.394776 6.290769 25 C 7.851227 8.853437 9.100376 8.431574 7.406119 26 C 8.962634 10.002793 10.344093 9.745457 8.709823 27 C 10.187299 11.165571 11.417316 10.772951 9.794447 28 C 10.428593 11.305611 11.388021 10.647877 9.752815 29 C 9.497109 10.308682 10.276350 9.464234 8.613162 30 C 8.174402 9.041877 9.076194 8.283981 7.364055 31 C 11.787436 12.617262 12.639367 11.878348 11.036269 32 H 4.728725 4.847583 5.040384 5.009252 4.813830 33 H 4.036196 5.142946 6.064590 6.029084 5.070105 34 H 1.079257 2.126962 3.392469 3.890447 3.387709 35 H 3.385346 2.127144 1.086076 2.172477 3.360489 36 H 3.948178 4.855000 4.842840 3.901498 2.687411 37 H 7.288593 8.494660 9.167954 8.801921 7.667566 38 H 8.998571 10.107104 10.585584 10.077333 8.997786 39 H 11.062223 12.065290 12.377589 11.776198 10.785702 40 H 9.916158 10.630197 10.458951 9.581092 8.822973 41 H 7.515639 8.313514 8.234388 7.368280 6.489494 42 H 4.060503 5.004172 5.088238 4.185496 2.943445 43 H 4.395952 5.619390 6.096998 5.469695 4.169199 21 22 23 24 25 21 C 0.000000 22 C 1.376724 0.000000 23 C 3.775640 2.414096 0.000000 24 C 3.515673 2.218239 1.403628 0.000000 25 C 4.792696 3.598284 2.551515 1.467582 0.000000 26 C 6.004570 4.716332 3.012282 2.499898 1.397106 27 C 7.200778 5.971410 4.393734 3.765403 2.413272 28 C 7.394634 6.315409 5.204184 4.250613 2.783253 29 C 6.455625 5.537760 4.960435 3.745542 2.413853 30 C 5.092688 4.157375 3.788926 2.470718 1.398116 31 C 8.773216 7.727933 6.606813 5.678589 4.211253 32 H 6.503178 7.732762 9.809034 9.939367 11.272802 33 H 4.632508 5.289235 6.666404 7.264298 8.713296 34 H 3.879162 4.601284 6.242450 6.585660 7.953360 35 H 6.011487 7.082425 9.175561 8.919904 9.961605 36 H 1.080691 2.083222 4.441972 3.854565 4.912637 37 H 4.818964 3.473482 1.077464 2.232276 2.933656 38 H 6.183640 4.827151 2.704268 2.736371 2.159497 39 H 8.131771 6.856065 5.044687 4.638516 3.393206 40 H 6.937003 6.179018 5.902812 4.610719 3.394510 41 H 4.465924 3.771280 4.061633 2.659455 2.142588 42 H 2.684278 3.864396 6.049182 5.867821 7.063194 43 H 2.812345 3.524141 5.228402 5.429531 6.751291 26 27 28 29 30 26 C 0.000000 27 C 1.382354 0.000000 28 C 2.403216 1.397351 0.000000 29 C 2.786118 2.424220 1.398226 0.000000 30 C 2.413120 2.784960 2.402379 1.381192 0.000000 31 C 3.707838 2.444835 1.428001 2.446446 3.707577 32 H 12.424280 13.663882 13.857918 12.841499 11.519087 33 H 9.574834 10.925438 11.471835 10.771021 9.400158 34 H 8.949455 10.228654 10.609726 9.791624 8.449853 35 H 11.201822 12.231312 12.150693 11.022294 9.874782 36 H 6.234664 7.305138 7.293969 6.206732 4.909841 37 H 2.874456 4.204722 5.250047 5.291609 4.305965 38 H 1.080123 2.124059 3.375549 3.866150 3.399114 39 H 2.140957 1.079801 2.151380 3.401804 3.864745 40 H 3.866083 3.401570 2.151899 1.079984 2.140988 41 H 3.387605 3.864544 3.385283 2.139487 1.079659 42 H 8.257744 9.407848 9.522266 8.512193 7.226909 43 H 7.748635 9.002820 9.369888 8.569962 7.244647 31 32 33 34 35 31 C 0.000000 32 H 15.211855 0.000000 33 H 12.891447 4.154559 0.000000 34 H 11.994948 5.009240 3.571838 0.000000 35 H 13.360146 5.624804 7.019710 4.248665 0.000000 36 H 8.610304 6.654341 5.401555 4.511999 5.829119 37 H 6.580080 10.664928 7.288462 6.990552 10.103323 38 H 4.566886 12.442952 9.310701 8.856701 11.470268 39 H 2.665418 14.557539 11.647746 11.035441 13.192858 40 H 2.667065 13.166543 11.391419 10.310291 11.148143 41 H 4.582933 10.755829 8.959235 7.904839 9.019205 42 H 10.845503 4.578833 3.826701 4.525392 6.121657 43 H 10.745999 5.144436 2.779513 4.438552 7.172497 36 37 38 39 40 36 H 0.000000 37 H 5.516531 0.000000 38 H 6.585403 2.201791 0.000000 39 H 8.301983 4.644848 2.446127 0.000000 40 H 6.531329 6.313242 4.946080 4.292228 0.000000 41 H 4.104461 4.788186 4.288629 4.944342 2.472214 42 H 2.671543 7.017663 8.422675 10.334694 8.855030 43 H 3.371801 6.047182 7.695988 9.816954 9.106574 41 42 43 41 H 0.000000 42 H 6.495932 0.000000 43 H 6.738803 1.779720 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356548 0.0584162 0.0556135 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0208101750 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.9856190032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.001384 -0.000770 0.000422 Rot= 1.000000 0.000013 -0.000004 -0.000051 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3016 2923. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1941. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2876 225. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634958 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001109 0.000012455 0.000007659 2 9 -0.000001813 -0.000001472 -0.000005554 3 9 -0.000006687 -0.000011078 -0.000008221 4 8 0.000001223 -0.000001428 0.000005419 5 1 -0.000002700 0.000001716 -0.000007240 6 7 0.000009271 0.000004919 -0.000014097 7 7 0.000009340 -0.000005196 -0.000000830 8 7 0.000004178 -0.000008389 -0.000011380 9 7 0.000002067 0.000007990 -0.000002248 10 7 0.000007168 -0.000000394 -0.000001192 11 6 -0.000017257 0.000004055 -0.000008364 12 6 -0.000008521 0.000006268 0.000024290 13 6 -0.000014091 0.000003358 0.000005685 14 6 -0.000010568 -0.000001670 0.000010694 15 6 0.000006471 -0.000002605 0.000008384 16 6 0.000000399 0.000003601 -0.000001464 17 6 -0.000002466 0.000012673 0.000003170 18 6 0.000000053 -0.000009483 0.000000956 19 6 -0.000005869 0.000006982 -0.000000822 20 6 0.000017497 0.000007779 0.000012424 21 6 0.000005974 -0.000000768 -0.000022584 22 6 -0.000001917 -0.000019935 0.000001675 23 6 0.000000606 -0.000003674 -0.000010321 24 6 -0.000004072 -0.000001119 0.000014239 25 6 0.000002627 0.000007131 -0.000003771 26 6 0.000000577 -0.000001984 -0.000003054 27 6 0.000000727 0.000005679 0.000003084 28 6 0.000007306 -0.000005805 -0.000006988 29 6 0.000001230 0.000000641 0.000006449 30 6 0.000004886 -0.000008011 -0.000004263 31 6 -0.000004702 0.000000032 0.000008021 32 1 -0.000000488 -0.000000810 -0.000003257 33 1 -0.000002643 -0.000002458 0.000000164 34 1 -0.000006767 -0.000000162 -0.000002530 35 1 -0.000003587 0.000004218 0.000001119 36 1 0.000002186 0.000003818 0.000004696 37 1 -0.000000565 -0.000002763 -0.000000474 38 1 -0.000000115 -0.000001905 -0.000001237 39 1 0.000001479 -0.000001623 0.000000835 40 1 0.000003505 -0.000000170 0.000001160 41 1 0.000001947 0.000001320 0.000000718 42 1 0.000004528 0.000001147 0.000000386 43 1 0.000000693 -0.000002877 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024290 RMS 0.000006777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017971 RMS 0.000003629 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.12D-08 DEPred=-1.66D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.42D-03 DXMaxT set to 1.55D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00073 0.00423 0.00576 0.00822 0.01134 Eigenvalues --- 0.01259 0.01550 0.01592 0.01717 0.01839 Eigenvalues --- 0.01858 0.01919 0.01960 0.02074 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02209 0.02223 Eigenvalues --- 0.02225 0.02233 0.02250 0.02253 0.02259 Eigenvalues --- 0.02278 0.02336 0.02369 0.02483 0.02504 Eigenvalues --- 0.02551 0.02589 0.02995 0.03616 0.05312 Eigenvalues --- 0.05523 0.05648 0.06148 0.06641 0.07820 Eigenvalues --- 0.08009 0.08380 0.09205 0.12028 0.12748 Eigenvalues --- 0.15811 0.15927 0.15941 0.15984 0.16001 Eigenvalues --- 0.16004 0.16007 0.16033 0.16085 0.16123 Eigenvalues --- 0.16307 0.17251 0.19762 0.22036 0.22128 Eigenvalues --- 0.22974 0.23076 0.23270 0.23647 0.23782 Eigenvalues --- 0.23934 0.24053 0.24919 0.24982 0.25048 Eigenvalues --- 0.25212 0.25315 0.25799 0.25874 0.27620 Eigenvalues --- 0.28221 0.28454 0.32364 0.33883 0.34847 Eigenvalues --- 0.34923 0.35404 0.35500 0.35763 0.35809 Eigenvalues --- 0.35877 0.35923 0.35949 0.36107 0.36190 Eigenvalues --- 0.36323 0.36466 0.36791 0.38139 0.40347 Eigenvalues --- 0.41312 0.41726 0.42213 0.42569 0.42963 Eigenvalues --- 0.43786 0.45340 0.46070 0.46233 0.46966 Eigenvalues --- 0.47030 0.47301 0.47373 0.48207 0.49482 Eigenvalues --- 0.50203 0.51184 0.52360 0.52501 0.54131 Eigenvalues --- 0.54575 0.55305 0.56020 0.57287 0.60318 Eigenvalues --- 0.60870 0.69160 1.29117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.55006550D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89006 -0.89006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00095534 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33871 -0.00001 0.00002 -0.00003 -0.00000 3.33871 R2 3.16941 -0.00001 -0.00002 -0.00001 -0.00003 3.16938 R3 2.54918 0.00001 -0.00001 0.00001 -0.00000 2.54918 R4 2.60266 -0.00002 0.00003 -0.00002 0.00000 2.60267 R5 1.82364 0.00000 -0.00001 0.00000 -0.00001 1.82363 R6 2.66053 0.00000 0.00004 -0.00001 0.00004 2.66056 R7 2.56483 -0.00000 0.00001 -0.00000 0.00001 2.56484 R8 2.49022 0.00002 0.00001 0.00001 0.00002 2.49024 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 -0.00000 0.00000 -0.00000 2.48890 R11 2.53982 -0.00001 -0.00001 -0.00001 -0.00002 2.53980 R12 2.71938 0.00001 0.00002 0.00001 0.00002 2.71941 R13 2.53311 0.00000 -0.00003 0.00001 -0.00002 2.53309 R14 2.51893 0.00001 0.00001 0.00001 0.00002 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03321 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92203 0.00000 -0.00006 0.00001 -0.00005 2.92199 R19 2.04700 0.00000 -0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 -0.00000 0.00000 -0.00000 2.05590 R21 2.93947 -0.00001 -0.00003 -0.00001 -0.00004 2.93943 R22 2.78236 -0.00001 0.00001 -0.00001 -0.00000 2.78236 R23 2.63449 0.00001 -0.00000 0.00000 0.00000 2.63449 R24 2.62781 -0.00000 0.00002 -0.00000 0.00002 2.62783 R25 2.61312 0.00000 -0.00000 0.00000 0.00000 2.61312 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63027 -0.00001 0.00001 -0.00001 0.00000 2.63027 R28 2.61688 0.00000 0.00000 0.00000 0.00001 2.61689 R29 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R30 2.58127 0.00001 -0.00002 0.00001 -0.00001 2.58126 R31 2.60163 0.00001 0.00000 0.00001 0.00001 2.60164 R32 2.04221 0.00000 0.00000 0.00000 0.00001 2.04222 R33 2.65247 0.00001 0.00000 0.00001 0.00001 2.65248 R34 2.03611 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77333 -0.00001 -0.00000 -0.00001 -0.00001 2.77332 R36 2.64015 -0.00000 -0.00000 0.00000 -0.00000 2.64015 R37 2.64206 -0.00000 0.00000 -0.00001 -0.00000 2.64205 R38 2.61227 0.00000 0.00001 0.00000 0.00001 2.61228 R39 2.04114 0.00000 -0.00001 0.00000 -0.00001 2.04113 R40 2.64061 -0.00000 -0.00000 -0.00000 -0.00001 2.64060 R41 2.04053 0.00000 -0.00000 0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 0.00000 2.64227 R43 2.69853 0.00001 -0.00001 0.00001 0.00000 2.69853 R44 2.61008 0.00000 0.00000 0.00000 0.00001 2.61008 R45 2.04087 0.00000 -0.00000 0.00000 -0.00000 2.04087 R46 2.04026 0.00000 -0.00000 0.00000 -0.00000 2.04026 A1 1.55282 0.00000 -0.00001 0.00001 0.00001 1.55282 A2 1.90695 -0.00000 0.00000 -0.00001 -0.00001 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78886 A4 1.78507 0.00001 0.00001 0.00000 0.00001 1.78509 A5 1.91586 0.00000 -0.00001 0.00001 0.00000 1.91586 A6 2.10708 0.00001 -0.00000 0.00001 0.00001 2.10709 A7 2.25355 -0.00001 0.00003 -0.00002 0.00001 2.25356 A8 1.95727 -0.00000 0.00002 0.00001 0.00003 1.95729 A9 2.01038 -0.00001 -0.00001 -0.00000 -0.00002 2.01036 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12189 0.00000 0.00001 0.00001 0.00002 2.12190 A12 1.92449 -0.00000 0.00001 -0.00001 -0.00000 1.92449 A13 2.21965 0.00000 0.00001 0.00000 0.00001 2.21966 A14 2.13904 0.00000 -0.00002 0.00001 -0.00001 2.13903 A15 1.93007 0.00000 -0.00001 0.00000 -0.00001 1.93006 A16 1.87871 -0.00000 -0.00002 0.00001 -0.00002 1.87869 A17 1.91747 -0.00000 0.00001 -0.00002 -0.00001 1.91747 A18 1.92789 0.00000 0.00003 0.00001 0.00004 1.92793 A19 1.88818 0.00000 0.00002 0.00000 0.00002 1.88820 A20 1.92180 -0.00000 -0.00002 -0.00000 -0.00003 1.92177 A21 1.83131 0.00000 -0.00002 0.00001 -0.00001 1.83130 A22 1.95247 0.00000 0.00000 -0.00001 -0.00001 1.95246 A23 1.95674 0.00000 -0.00004 0.00005 0.00001 1.95675 A24 1.91915 0.00000 0.00006 -0.00002 0.00004 1.91918 A25 1.94896 -0.00000 0.00010 -0.00004 0.00006 1.94903 A26 1.85694 -0.00000 -0.00010 0.00001 -0.00009 1.85685 A27 2.09241 0.00001 0.00003 0.00001 0.00004 2.09245 A28 2.12525 -0.00001 0.00000 -0.00001 -0.00000 2.12524 A29 2.06238 -0.00000 -0.00003 0.00000 -0.00003 2.06235 A30 2.06523 0.00000 0.00002 -0.00000 0.00002 2.06525 A31 2.13948 0.00000 -0.00003 0.00002 -0.00001 2.13946 A32 2.07693 -0.00001 0.00001 -0.00001 -0.00001 2.07692 A33 2.06175 -0.00000 0.00000 -0.00001 -0.00000 2.06175 A34 2.08881 0.00000 0.00001 0.00000 0.00002 2.08883 A35 2.13171 0.00000 -0.00002 0.00000 -0.00002 2.13170 A36 2.08667 0.00000 0.00002 -0.00000 0.00002 2.08669 A37 2.05518 -0.00000 -0.00003 0.00001 -0.00003 2.05515 A38 2.14049 -0.00000 0.00001 -0.00000 0.00001 2.14050 A39 2.05440 -0.00000 -0.00003 0.00000 -0.00003 2.05437 A40 2.03449 -0.00001 -0.00002 -0.00000 -0.00003 2.03446 A41 2.08611 0.00001 -0.00001 0.00001 0.00000 2.08611 A42 2.16166 -0.00000 0.00003 -0.00001 0.00002 2.16169 A43 2.22621 0.00001 0.00001 0.00004 0.00005 2.22625 A44 2.04276 0.00000 -0.00002 -0.00000 -0.00002 2.04274 A45 2.01419 -0.00001 0.00001 -0.00004 -0.00003 2.01416 A46 1.96820 0.00000 -0.00001 -0.00001 -0.00002 1.96819 A47 2.19329 0.00001 -0.00002 0.00003 0.00002 2.19330 A48 2.12036 -0.00001 0.00003 -0.00003 -0.00000 2.12036 A49 1.95315 0.00000 0.00002 -0.00001 0.00001 1.95317 A50 2.10028 -0.00000 -0.00005 0.00000 -0.00005 2.10023 A51 2.22973 0.00000 0.00003 0.00001 0.00004 2.22977 A52 1.99331 -0.00000 -0.00003 -0.00001 -0.00003 1.99328 A53 2.10128 -0.00000 -0.00001 -0.00000 -0.00001 2.10127 A54 2.18855 0.00000 0.00004 0.00001 0.00005 2.18860 A55 2.12091 -0.00000 0.00001 -0.00001 0.00000 2.12091 A56 2.07873 0.00000 -0.00000 0.00001 0.00000 2.07873 A57 2.08355 0.00000 -0.00001 0.00000 -0.00001 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 0.00000 2.10332 A59 2.10815 -0.00000 0.00002 -0.00000 0.00002 2.10817 A60 2.07171 0.00000 -0.00002 0.00000 -0.00002 2.07169 A61 2.08852 -0.00000 0.00000 -0.00000 0.00000 2.08852 A62 2.09988 -0.00000 -0.00001 0.00000 -0.00001 2.09987 A63 2.09478 0.00000 0.00000 0.00000 0.00001 2.09479 A64 2.09895 0.00000 -0.00000 0.00000 0.00000 2.09895 A65 2.09151 -0.00000 -0.00000 0.00000 -0.00000 2.09151 A66 2.09272 -0.00000 0.00001 -0.00000 0.00000 2.09272 A67 2.08768 -0.00000 -0.00000 -0.00000 -0.00000 2.08767 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09410 A69 2.10142 0.00000 0.00000 -0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00001 -0.00000 0.00001 2.10435 A71 2.07947 0.00000 0.00000 0.00001 0.00001 2.07947 A72 2.09937 -0.00000 -0.00001 -0.00000 -0.00001 2.09936 A73 3.14190 0.00000 0.00000 0.00002 0.00002 3.14193 A74 3.14118 0.00001 -0.00001 0.00004 0.00003 3.14122 D1 -0.00590 0.00000 -0.00009 0.00024 0.00014 -0.00575 D2 3.08050 0.00000 -0.00006 0.00016 0.00010 3.08061 D3 0.00219 -0.00000 0.00011 -0.00024 -0.00012 0.00207 D4 3.13757 -0.00000 0.00017 -0.00007 0.00009 3.13766 D5 -2.85002 0.00000 0.00005 0.00024 0.00028 -2.84974 D6 -0.76983 0.00000 0.00010 0.00022 0.00032 -0.76951 D7 1.31463 0.00000 -0.00005 0.00025 0.00020 1.31483 D8 0.00308 0.00001 -0.00006 0.00021 0.00015 0.00323 D9 3.13677 -0.00000 0.00002 -0.00002 -0.00001 3.13676 D10 -0.01124 -0.00000 0.00005 -0.00012 -0.00007 -0.01131 D11 3.13335 -0.00000 -0.00000 -0.00006 -0.00007 3.13328 D12 -0.01282 0.00000 -0.00002 0.00012 0.00010 -0.01272 D13 -3.04124 0.00000 -0.00018 0.00017 -0.00001 -3.04125 D14 0.00602 -0.00001 0.00006 -0.00021 -0.00016 0.00587 D15 -3.12780 0.00000 -0.00002 0.00002 -0.00000 -3.12781 D16 0.01593 0.00000 -0.00002 -0.00000 -0.00002 0.01591 D17 -3.12849 -0.00000 0.00003 -0.00005 -0.00002 -3.12851 D18 3.03207 -0.00000 0.00016 -0.00005 0.00011 3.03217 D19 -0.11235 -0.00000 0.00020 -0.00010 0.00010 -0.11225 D20 1.75994 0.00000 0.00011 -0.00007 0.00005 1.75998 D21 -0.34751 -0.00000 0.00010 -0.00008 0.00001 -0.34750 D22 -2.44021 -0.00000 0.00013 -0.00007 0.00006 -2.44015 D23 -1.24424 0.00000 -0.00008 -0.00001 -0.00009 -1.24433 D24 2.93149 -0.00000 -0.00009 -0.00003 -0.00013 2.93137 D25 0.83880 0.00000 -0.00006 -0.00002 -0.00008 0.83872 D26 0.00809 -0.00000 0.00004 -0.00017 -0.00013 0.00796 D27 -3.08093 -0.00000 0.00001 -0.00010 -0.00009 -3.08102 D28 -0.00649 0.00000 0.00005 -0.00001 0.00003 -0.00646 D29 -3.13879 0.00000 -0.00005 0.00005 0.00000 -3.13879 D30 1.21150 -0.00000 0.00001 -0.00008 -0.00006 1.21144 D31 -0.89091 -0.00000 -0.00001 -0.00006 -0.00007 -0.89098 D32 -2.94805 0.00000 0.00001 -0.00003 -0.00002 -2.94807 D33 -2.99377 -0.00000 -0.00001 -0.00006 -0.00006 -2.99383 D34 1.18701 -0.00000 -0.00003 -0.00004 -0.00007 1.18694 D35 -0.87013 0.00000 -0.00001 -0.00002 -0.00002 -0.87016 D36 -0.88914 -0.00000 -0.00000 -0.00006 -0.00006 -0.88920 D37 -2.99155 -0.00000 -0.00003 -0.00004 -0.00006 -2.99161 D38 1.23449 0.00000 -0.00000 -0.00001 -0.00002 1.23448 D39 -0.06896 0.00000 0.00007 0.00004 0.00011 -0.06885 D40 -3.12377 -0.00000 0.00002 0.00001 0.00002 -3.12374 D41 1.95859 0.00000 0.00008 0.00004 0.00012 1.95871 D42 -1.09621 0.00000 0.00003 0.00000 0.00003 -1.09618 D43 -2.21126 -0.00000 0.00017 -0.00001 0.00016 -2.21110 D44 1.01712 -0.00000 0.00013 -0.00005 0.00008 1.01719 D45 0.10639 -0.00000 -0.00007 0.00005 -0.00002 0.10637 D46 -3.02581 -0.00000 -0.00001 -0.00000 -0.00001 -3.02582 D47 -1.94307 -0.00000 -0.00009 0.00003 -0.00006 -1.94313 D48 1.20792 -0.00000 -0.00003 -0.00002 -0.00005 1.20787 D49 2.24600 -0.00000 -0.00016 0.00007 -0.00009 2.24592 D50 -0.88619 -0.00000 -0.00009 0.00002 -0.00008 -0.88627 D51 -3.08634 -0.00000 -0.00005 -0.00006 -0.00011 -3.08645 D52 -0.00522 -0.00000 -0.00002 -0.00003 -0.00005 -0.00528 D53 -0.02844 -0.00000 -0.00000 -0.00002 -0.00003 -0.02846 D54 3.05268 -0.00000 0.00003 0.00000 0.00003 3.05271 D55 0.03938 0.00000 0.00009 0.00006 0.00015 0.03953 D56 3.13429 0.00000 0.00011 0.00010 0.00021 3.13450 D57 -3.01686 0.00000 0.00004 0.00002 0.00006 -3.01680 D58 0.07805 0.00000 0.00006 0.00006 0.00012 0.07817 D59 3.13611 -0.00000 -0.00001 -0.00004 -0.00005 3.13606 D60 -0.05158 -0.00000 -0.00006 -0.00002 -0.00008 -0.05166 D61 0.05278 -0.00000 -0.00004 -0.00007 -0.00011 0.05267 D62 -3.13491 -0.00000 -0.00009 -0.00005 -0.00014 -3.13505 D63 -3.10166 0.00000 0.00003 0.00005 0.00007 -3.10159 D64 0.08293 0.00000 0.00007 0.00004 0.00012 0.08305 D65 0.08673 0.00000 0.00008 0.00003 0.00011 0.08683 D66 -3.01187 0.00000 0.00012 0.00003 0.00015 -3.01172 D67 -0.03817 -0.00000 -0.00003 0.00001 -0.00002 -0.03819 D68 3.05823 -0.00000 -0.00007 0.00001 -0.00006 3.05816 D69 3.04976 -0.00000 -0.00003 -0.00001 -0.00004 3.04972 D70 -0.04385 -0.00000 -0.00004 -0.00005 -0.00010 -0.04394 D71 0.08574 -0.00000 0.00009 0.00003 0.00012 0.08586 D72 -3.11553 -0.00000 0.00013 -0.00004 0.00008 -3.11545 D73 -3.06512 -0.00000 0.00003 0.00009 0.00011 -3.06500 D74 0.01679 0.00000 0.00006 0.00001 0.00007 0.01686 D75 0.00192 0.00000 -0.00012 0.00020 0.00008 0.00200 D76 3.13367 0.00000 -0.00002 0.00013 0.00011 3.13378 D77 -3.13289 -0.00000 -0.00017 0.00002 -0.00015 -3.13305 D78 -0.00114 -0.00000 -0.00008 -0.00004 -0.00012 -0.00126 D79 -3.08666 -0.00000 -0.00144 -0.00007 -0.00151 -3.08817 D80 0.05593 -0.00000 -0.00139 -0.00006 -0.00146 0.05447 D81 0.06534 -0.00000 -0.00154 -0.00000 -0.00154 0.06379 D82 -3.07526 -0.00000 -0.00150 0.00000 -0.00149 -3.07676 D83 -3.13850 0.00000 0.00002 0.00000 0.00002 -3.13847 D84 0.00777 -0.00000 -0.00009 0.00000 -0.00009 0.00768 D85 0.00210 -0.00000 -0.00003 -0.00000 -0.00003 0.00207 D86 -3.13482 -0.00000 -0.00014 -0.00001 -0.00015 -3.13496 D87 3.13867 -0.00000 -0.00002 -0.00001 -0.00002 3.13865 D88 -0.00150 -0.00000 -0.00002 -0.00001 -0.00003 -0.00153 D89 -0.00195 0.00000 0.00003 -0.00000 0.00003 -0.00193 D90 3.14106 0.00000 0.00002 0.00000 0.00002 3.14108 D91 -0.00066 0.00000 0.00001 0.00000 0.00002 -0.00065 D92 -3.14094 -0.00000 -0.00003 0.00000 -0.00002 -3.14097 D93 3.13635 0.00000 0.00012 0.00001 0.00013 3.13648 D94 -0.00393 0.00000 0.00008 0.00000 0.00009 -0.00384 D95 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 D96 3.14095 -0.00000 -0.00001 -0.00001 -0.00002 3.14093 D97 3.13933 0.00000 0.00004 -0.00000 0.00004 3.13937 D98 -0.00195 -0.00000 0.00003 -0.00000 0.00002 -0.00193 D99 0.00110 0.00000 -0.00001 0.00000 -0.00000 0.00110 D100 -3.14122 0.00000 0.00001 0.00000 0.00001 -3.14121 D101 -3.14080 0.00000 0.00001 0.00000 0.00001 -3.14079 D102 0.00006 0.00000 0.00002 0.00000 0.00003 0.00009 D103 0.00036 -0.00000 -0.00001 0.00000 -0.00001 0.00035 D104 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 -0.00002 0.00000 -0.00002 -3.14052 D106 -0.00034 -0.00000 -0.00002 -0.00000 -0.00002 -0.00036 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005818 0.000006 NO RMS Displacement 0.000955 0.000004 NO Predicted change in Energy=-1.275037D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233670 5.344318 7.762239 2 9 0 -0.192395 7.364819 1.407988 3 9 0 2.988291 10.101394 4.849860 4 8 0 2.752641 5.899812 5.089285 5 1 0 1.809522 5.708445 5.017345 6 7 0 4.879750 6.222970 1.535937 7 7 0 4.823128 8.231430 2.566034 8 7 0 4.702445 7.230229 3.465646 9 7 0 1.898779 7.717106 8.766789 10 7 0 -0.128715 9.168492 15.927448 11 6 0 4.930370 7.575074 1.429211 12 6 0 4.726659 6.044884 2.832623 13 6 0 4.434977 7.514545 4.850738 14 6 0 2.938830 7.292894 5.172142 15 6 0 2.056047 8.057521 4.144741 16 6 0 1.276440 7.346442 3.233624 17 6 0 0.555475 8.057211 2.291731 18 6 0 0.539122 9.448779 2.267352 19 6 0 1.344028 10.156883 3.143925 20 6 0 2.093767 9.443278 4.035251 21 6 0 2.583773 7.821552 6.499660 22 6 0 2.229095 7.105403 7.620696 23 6 0 1.796578 5.502933 9.373657 24 6 0 1.660213 6.848468 9.749317 25 6 0 1.279316 7.323888 11.084487 26 6 0 1.085356 6.438131 12.147368 27 6 0 0.723137 6.908475 13.395764 28 6 0 0.550852 8.280847 13.594487 29 6 0 0.744457 9.175634 12.537647 30 6 0 1.106103 8.695291 11.294191 31 6 0 0.175917 8.770641 14.882397 32 1 0 5.056490 8.089017 0.490817 33 1 0 4.633371 5.108190 3.353709 34 1 0 1.258065 6.267807 3.201873 35 1 0 -0.145391 9.934487 1.578080 36 1 0 2.590927 8.895641 6.618747 37 1 0 1.649284 4.628788 9.986120 38 1 0 1.218977 5.374841 12.012400 39 1 0 0.574622 6.221081 14.215155 40 1 0 0.610426 10.235450 12.696349 41 1 0 1.257423 9.376444 10.470301 42 1 0 4.712977 8.545346 5.033896 43 1 0 5.020206 6.851125 5.483974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.095402 0.000000 3 F 5.628604 5.426978 0.000000 4 O 2.778954 4.936743 4.214991 0.000000 5 H 2.801238 4.447325 4.551434 0.965023 0.000000 6 N 6.822068 5.200658 5.440760 4.153951 4.670250 7 N 6.483923 5.219919 3.475522 4.011254 4.632084 8 N 5.302096 5.311452 3.619111 2.864952 3.618370 9 N 2.598345 7.658268 4.713195 4.189949 4.254529 10 N 9.320719 14.631200 11.545518 11.681277 11.608576 11 C 7.235725 5.127121 4.674912 4.576588 5.108689 12 C 5.568384 5.288564 4.852468 3.001720 3.660040 13 C 4.246466 5.769534 2.963897 2.344040 3.191046 14 C 3.317047 4.896795 2.827364 1.407909 1.951865 15 C 4.525408 3.609036 2.354504 2.456240 2.518010 16 C 5.043128 2.343237 3.623867 2.777658 2.479692 17 C 6.332660 1.348969 4.079375 4.160315 3.810289 18 C 7.064834 2.369918 3.618519 5.045605 4.813156 19 C 6.729121 3.629007 2.369999 4.887870 4.849226 20 C 5.541795 4.055741 1.377272 3.755164 3.872245 21 C 2.802386 5.817288 2.843090 2.389719 2.694800 22 C 1.766770 6.672980 4.150889 2.852296 2.984120 23 C 1.677163 8.418701 6.559785 4.407654 4.361176 24 C 2.557304 8.560172 6.029097 4.879472 4.869652 25 C 3.983318 9.787863 7.036030 6.335702 6.300873 26 C 4.663090 10.854755 8.384169 7.272287 7.203756 27 C 6.038618 12.031344 9.399901 8.610103 8.533359 28 C 6.743159 12.243459 9.258726 9.102508 9.042614 29 C 6.300894 11.314860 8.061879 8.381044 8.349294 30 C 4.997511 10.059486 6.859239 7.001903 6.986762 31 C 8.165213 13.552553 10.503912 10.525503 10.457771 32 H 8.268934 5.377403 5.227654 5.589835 6.058002 33 H 5.024884 5.671527 5.465972 2.678813 3.331983 34 H 4.754111 2.554466 4.517293 2.435467 1.978112 35 H 8.060608 2.575720 4.533471 6.083235 5.788753 36 H 3.747947 6.102647 2.177315 3.367550 3.651479 37 H 2.408140 9.190321 7.623879 5.178020 5.087245 38 H 4.369715 10.881431 8.762007 7.110361 7.027861 39 H 6.720214 12.880993 10.420719 9.387677 9.294487 40 H 7.134672 11.675280 8.199977 9.014115 8.994372 41 H 4.954261 9.395431 5.925438 6.578599 6.594980 42 H 4.882356 6.213173 2.330171 3.293150 4.059351 43 H 3.902018 6.636923 3.885233 2.490508 3.439761 6 7 8 9 10 6 N 0.000000 7 N 2.257923 0.000000 8 N 2.183983 1.351395 0.000000 9 N 7.962654 6.875007 6.016620 0.000000 10 N 15.520193 14.280274 13.505313 7.582367 0.000000 11 C 1.357253 1.317069 2.077964 7.940452 15.438012 12 C 1.317780 2.204849 1.344004 6.782888 14.311046 13 C 3.585233 2.425790 1.439047 4.669988 12.093648 14 C 4.258391 3.350109 2.454871 3.766052 11.340384 15 C 4.259664 3.190501 2.854646 4.637235 12.034934 16 C 4.138620 3.715895 3.435819 5.580378 12.900678 17 C 4.757628 4.280007 4.388546 6.621670 13.698023 18 C 5.457276 4.463615 4.867353 6.862219 13.679283 19 C 5.528348 4.018143 4.466294 6.154418 12.905981 20 C 4.937475 3.328151 3.468031 5.040352 12.101210 21 C 5.697853 4.544902 3.747490 2.370654 9.902273 22 C 6.695443 5.791939 4.837095 1.340455 8.877935 23 C 8.453062 7.934005 6.806777 2.298107 7.752113 24 C 8.843997 7.969703 6.991813 1.332969 6.837549 25 C 10.264013 9.270722 8.353043 2.431065 5.370231 26 C 11.271477 10.439771 9.438382 3.704827 4.818490 27 C 12.585819 11.655179 10.702601 4.843906 3.498964 28 C 12.976241 11.827154 10.996952 5.043944 2.586973 29 C 12.118436 10.814811 10.087194 4.204656 3.500461 30 C 10.750642 9.498008 8.738776 2.823639 4.818274 31 C 14.378619 13.174981 12.377582 6.440408 1.158972 32 H 2.146076 2.093148 3.116484 8.865731 16.319963 33 H 2.146563 3.226618 2.126111 6.601960 14.045014 34 H 3.986722 4.119439 3.586026 5.786127 13.125448 35 H 6.247334 5.344403 5.863227 7.795701 14.369808 36 H 6.181976 4.674225 4.144171 2.545997 9.701692 37 H 9.186018 8.837985 7.655447 3.329672 7.685673 38 H 11.129998 10.506371 9.414033 4.059843 5.615662 39 H 13.390171 12.561581 11.558946 5.803117 3.480497 40 H 12.604838 11.152859 10.534793 4.841834 3.482058 41 H 10.143397 8.746584 8.095653 2.463065 5.634277 42 H 4.202018 2.490185 2.046718 4.747651 11.937327 43 H 4.000162 3.233953 2.078061 4.611953 11.872141 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457735 2.513518 0.000000 14 C 4.249164 3.198001 1.546248 0.000000 15 C 3.983540 3.592288 2.540190 1.555480 0.000000 16 C 4.081591 3.709295 3.552418 2.554264 1.394114 17 C 4.485098 4.662704 4.679053 3.815932 2.384399 18 C 4.847299 5.426002 5.058936 4.340996 2.785901 19 C 4.740025 5.333633 4.410117 3.854802 2.432267 20 C 4.281116 4.464025 3.141066 2.575036 1.390587 21 C 5.592560 4.603876 2.498030 1.472362 2.424835 22 C 6.771409 5.503469 3.564545 2.556226 3.608150 23 C 8.787983 7.187782 5.609325 4.707592 5.825359 24 C 8.969173 7.608515 5.669131 4.773144 5.747153 25 C 10.325583 9.034008 6.989576 6.140910 7.021511 26 C 11.443587 10.008907 8.100582 7.267720 8.222330 27 C 12.702109 11.329339 9.336088 8.525551 9.416920 28 C 12.948832 11.758172 9.598270 8.809902 9.571478 29 C 11.978356 10.947466 8.687216 7.912689 8.568040 30 C 10.639443 9.577641 7.348036 6.542559 7.240427 31 C 14.318605 13.165716 10.970485 10.203258 10.924317 32 H 1.077324 3.125912 4.441308 5.199337 4.728088 33 H 3.142836 1.075932 2.840952 3.309244 3.995859 34 H 4.282184 3.495309 3.790235 2.785271 2.174592 35 H 5.599316 6.359227 6.127494 5.422889 3.867438 36 H 5.843644 5.198355 2.904100 2.186893 2.666317 37 H 9.626361 7.915054 6.516120 5.651085 6.785527 38 H 11.428883 9.849929 8.136977 7.309306 8.354491 39 H 13.575205 12.117446 10.211155 9.408206 10.343132 40 H 12.356696 11.480302 9.142435 8.407961 8.942215 41 H 9.923547 9.026018 6.718853 5.936227 6.510765 42 H 3.739311 3.331381 1.083227 2.176085 2.843914 43 H 4.119864 2.786728 1.087937 2.150471 3.469176 16 17 18 19 20 16 C 0.000000 17 C 1.382803 0.000000 18 C 2.428402 1.391877 0.000000 19 C 2.812684 2.399307 1.384798 0.000000 20 C 2.389006 2.706914 2.354234 1.365944 0.000000 21 C 3.549907 4.677200 4.974022 4.272201 2.990554 22 C 4.495782 5.666111 6.083233 5.489659 4.282452 23 C 6.431879 7.630095 8.224990 7.789327 6.641778 24 C 6.545954 7.635253 7.999891 7.394375 6.290593 25 C 7.850896 8.852924 9.099721 8.431048 7.405868 26 C 8.961940 10.001789 10.342973 9.744640 8.709435 27 C 10.186611 11.164553 11.416154 10.772087 9.794032 28 C 10.428186 11.304969 11.387194 10.647200 9.752478 29 C 9.497041 10.308510 10.275978 9.463844 8.612956 30 C 8.174420 9.041826 9.075959 8.283700 7.363910 31 C 11.787002 12.616573 12.638479 11.877621 11.035904 32 H 4.728974 4.848036 5.040997 5.009735 4.814018 33 H 4.036481 5.143322 6.064961 6.029353 5.070215 34 H 1.079259 2.126960 3.392461 3.890458 3.387703 35 H 3.385322 2.127129 1.086078 2.172487 3.360476 36 H 3.948031 4.854801 4.842572 3.901266 2.687289 37 H 7.288405 8.494358 9.167559 8.801627 7.667445 38 H 8.997634 10.105778 10.584193 10.076379 8.997352 39 H 11.061329 12.063986 12.376158 11.775171 10.785212 40 H 9.916305 10.630326 10.458868 9.580874 8.822838 41 H 7.516033 8.313970 8.234656 7.368335 6.489515 42 H 4.060559 5.004255 5.088322 4.185554 2.943439 43 H 4.396044 5.619509 6.097096 5.469749 4.169185 21 22 23 24 25 21 C 0.000000 22 C 1.376731 0.000000 23 C 3.775649 2.414094 0.000000 24 C 3.515697 2.218258 1.403632 0.000000 25 C 4.792694 3.598286 2.551544 1.467578 0.000000 26 C 6.004641 4.716370 3.012292 2.499897 1.397105 27 C 7.200828 5.971440 4.393765 3.765407 2.413276 28 C 7.394612 6.315405 5.204233 4.250614 2.783258 29 C 6.455533 5.537726 4.960496 3.745543 2.413858 30 C 5.092588 4.157333 3.788978 2.470714 1.398114 31 C 8.773188 7.727927 6.606866 5.678591 4.211259 32 H 6.503236 7.732842 9.809165 9.939492 11.272902 33 H 4.632515 5.289290 6.666558 7.264437 8.713435 34 H 3.879049 4.601137 6.242270 6.585432 7.953072 35 H 6.011221 7.082028 9.175017 8.919239 9.960763 36 H 1.080694 2.083214 4.441958 3.854558 4.912593 37 H 4.818963 3.473475 1.077467 2.232302 2.933743 38 H 6.183798 4.827240 2.704255 2.736386 2.159502 39 H 8.131854 6.856106 5.044702 4.638516 3.393207 40 H 6.936855 6.178960 5.902878 4.610716 3.394512 41 H 4.465745 3.771209 4.061700 2.659458 2.142590 42 H 2.684372 3.864536 6.049396 5.868046 7.063402 43 H 2.812394 3.524279 5.228675 5.429799 6.751557 26 27 28 29 30 26 C 0.000000 27 C 1.382360 0.000000 28 C 2.403217 1.397346 0.000000 29 C 2.786118 2.424217 1.398226 0.000000 30 C 2.413113 2.784957 2.402380 1.381195 0.000000 31 C 3.707839 2.444830 1.428002 2.446449 3.707580 32 H 12.424594 13.664161 13.857985 12.841359 11.518942 33 H 9.575260 10.925833 11.471977 10.770909 9.400009 34 H 8.948783 10.228001 10.609378 9.791625 8.449933 35 H 11.200406 12.229830 12.149622 11.021787 9.874444 36 H 6.234722 7.305165 7.293890 6.206547 4.909646 37 H 2.874496 4.204806 5.250181 5.291768 4.306105 38 H 1.080118 2.124049 3.375538 3.866145 3.399110 39 H 2.140958 1.079800 2.151378 3.401802 3.864740 40 H 3.866080 3.401566 2.151900 1.079982 2.140990 41 H 3.387602 3.864540 3.385279 2.139481 1.079659 42 H 8.258418 9.408454 9.522445 8.511915 7.226570 43 H 7.749480 9.003584 9.370147 8.569696 7.244293 31 32 33 34 35 31 C 0.000000 32 H 15.211910 0.000000 33 H 12.891591 4.154577 0.000000 34 H 11.994576 5.009458 3.572177 0.000000 35 H 13.358990 5.625609 7.020154 4.248640 0.000000 36 H 8.610216 6.654410 5.401559 4.511879 5.828804 37 H 6.580220 10.665037 7.288585 6.990381 10.102793 38 H 4.566872 12.443478 9.311398 8.855749 11.468518 39 H 2.665415 14.557946 11.648304 11.034566 13.191037 40 H 2.667071 13.166233 11.391129 10.310514 11.147993 41 H 4.582930 10.755486 8.958844 7.905293 9.019472 42 H 10.845674 4.578843 3.826671 4.525473 6.121774 43 H 10.746258 5.144445 2.779477 4.438687 7.172623 36 37 38 39 40 36 H 0.000000 37 H 5.516514 0.000000 38 H 6.585573 2.201720 0.000000 39 H 8.302058 4.644893 2.446108 0.000000 40 H 6.531059 6.313417 4.946074 4.292227 0.000000 41 H 4.104129 4.788342 4.288633 4.944337 2.472204 42 H 2.671620 7.017846 8.423756 10.335555 8.854410 43 H 3.371818 6.047414 7.697344 9.818029 9.105943 41 42 43 41 H 0.000000 42 H 6.495080 0.000000 43 H 6.737895 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356167 0.0584176 0.0556155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0135575027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.9783668371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.001408 -0.000782 0.000444 Rot= 1.000000 0.000013 -0.000004 -0.000051 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1894 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2660 2476. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634959 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011733 0.000013003 -0.000011670 2 9 -0.000003175 0.000000671 -0.000003671 3 9 -0.000008529 -0.000009000 -0.000008376 4 8 0.000006611 0.000008282 0.000010720 5 1 -0.000005481 0.000000562 -0.000000291 6 7 -0.000008918 0.000003348 -0.000010224 7 7 -0.000010052 0.000003272 -0.000000158 8 7 0.000010769 -0.000001150 -0.000006510 9 7 -0.000004055 0.000010426 0.000006595 10 7 0.000006386 -0.000002057 -0.000003132 11 6 0.000006034 -0.000005724 0.000001118 12 6 -0.000003732 0.000002065 0.000012935 13 6 -0.000002225 0.000006241 0.000000152 14 6 -0.000016668 -0.000019290 0.000006544 15 6 0.000000201 0.000008635 0.000001136 16 6 -0.000000419 -0.000003377 0.000000788 17 6 0.000002026 0.000010863 0.000007765 18 6 -0.000002623 -0.000006550 -0.000002625 19 6 -0.000007916 0.000004869 -0.000006302 20 6 0.000020486 0.000003579 0.000019204 21 6 0.000010783 0.000002735 -0.000015771 22 6 0.000008196 -0.000025362 0.000000278 23 6 0.000009148 -0.000005869 0.000002249 24 6 -0.000006571 0.000002777 -0.000000528 25 6 0.000001807 0.000003960 -0.000003446 26 6 -0.000000364 0.000000283 0.000003314 27 6 0.000002214 0.000001542 -0.000003161 28 6 0.000005492 -0.000003559 -0.000005139 29 6 0.000002477 -0.000002960 0.000003948 30 6 0.000002677 -0.000002435 -0.000001196 31 6 -0.000002516 0.000002758 0.000009303 32 1 -0.000001240 -0.000000387 -0.000001833 33 1 -0.000001295 -0.000002804 -0.000001928 34 1 -0.000006276 0.000000890 -0.000006846 35 1 -0.000001251 0.000005589 0.000001265 36 1 0.000001530 0.000002820 0.000003803 37 1 -0.000000215 -0.000001130 -0.000000318 38 1 0.000000638 -0.000002272 -0.000001535 39 1 0.000001258 -0.000001746 0.000001560 40 1 0.000003117 0.000000846 0.000001509 41 1 0.000002109 0.000000491 0.000000578 42 1 0.000001546 0.000000134 0.000001124 43 1 -0.000000252 -0.000004970 -0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025362 RMS 0.000006616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016706 RMS 0.000003702 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -9.28D-09 DEPred=-1.28D-08 R= 7.28D-01 Trust test= 7.28D-01 RLast= 3.16D-03 DXMaxT set to 1.55D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00056 0.00416 0.00570 0.00731 0.01167 Eigenvalues --- 0.01259 0.01540 0.01595 0.01720 0.01839 Eigenvalues --- 0.01858 0.01902 0.01959 0.02073 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02202 0.02223 Eigenvalues --- 0.02225 0.02234 0.02238 0.02253 0.02259 Eigenvalues --- 0.02275 0.02347 0.02373 0.02482 0.02506 Eigenvalues --- 0.02553 0.02589 0.03585 0.04129 0.05354 Eigenvalues --- 0.05529 0.05823 0.06172 0.06732 0.07733 Eigenvalues --- 0.07936 0.08356 0.09205 0.12071 0.12773 Eigenvalues --- 0.15800 0.15920 0.15955 0.15978 0.16001 Eigenvalues --- 0.16004 0.16008 0.16031 0.16085 0.16132 Eigenvalues --- 0.16287 0.17337 0.19782 0.22043 0.22163 Eigenvalues --- 0.22991 0.23118 0.23478 0.23674 0.23778 Eigenvalues --- 0.23910 0.24065 0.24830 0.24982 0.25057 Eigenvalues --- 0.25145 0.25228 0.25761 0.25882 0.27232 Eigenvalues --- 0.28189 0.28452 0.32839 0.34121 0.34889 Eigenvalues --- 0.35157 0.35430 0.35530 0.35774 0.35810 Eigenvalues --- 0.35878 0.35947 0.35952 0.36124 0.36183 Eigenvalues --- 0.36323 0.36530 0.36780 0.38475 0.40562 Eigenvalues --- 0.41350 0.41577 0.42240 0.42957 0.43443 Eigenvalues --- 0.43737 0.45381 0.46014 0.46298 0.46779 Eigenvalues --- 0.47102 0.47322 0.47366 0.48372 0.49458 Eigenvalues --- 0.50212 0.51808 0.52490 0.52584 0.54130 Eigenvalues --- 0.54607 0.55452 0.56232 0.57345 0.59559 Eigenvalues --- 0.61804 0.67932 1.29229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.79657710D-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: 1.10916 -0.10916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023346 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33871 -0.00001 -0.00000 -0.00004 -0.00004 3.33867 R2 3.16938 0.00000 -0.00000 -0.00001 -0.00001 3.16937 R3 2.54918 0.00000 -0.00000 0.00001 0.00001 2.54919 R4 2.60267 -0.00002 0.00000 -0.00002 -0.00002 2.60264 R5 1.82363 0.00000 -0.00000 -0.00000 -0.00000 1.82363 R6 2.66056 -0.00001 0.00000 -0.00001 -0.00000 2.66056 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49024 0.00001 0.00000 0.00001 0.00002 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 -0.00000 0.00000 0.00000 2.48890 R11 2.53980 -0.00000 -0.00000 -0.00001 -0.00001 2.53978 R12 2.71941 0.00000 0.00000 0.00001 0.00001 2.71941 R13 2.53309 0.00001 -0.00000 0.00001 0.00000 2.53310 R14 2.51895 -0.00000 0.00000 0.00001 0.00001 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92199 0.00001 -0.00001 0.00000 -0.00000 2.92198 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05590 0.00000 -0.00000 0.00000 0.00000 2.05591 R21 2.93943 0.00000 -0.00000 0.00000 0.00000 2.93943 R22 2.78236 -0.00002 -0.00000 -0.00003 -0.00003 2.78233 R23 2.63449 0.00001 0.00000 0.00001 0.00001 2.63450 R24 2.62783 -0.00000 0.00000 0.00000 0.00001 2.62784 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63027 -0.00001 0.00000 -0.00001 -0.00001 2.63026 R28 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R29 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R30 2.58126 0.00001 -0.00000 0.00001 0.00001 2.58127 R31 2.60164 -0.00000 0.00000 0.00000 0.00000 2.60165 R32 2.04222 0.00000 0.00000 0.00000 0.00001 2.04222 R33 2.65248 0.00001 0.00000 0.00001 0.00001 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 -0.00000 -0.00001 -0.00001 2.77331 R36 2.64015 0.00000 -0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 -0.00000 -0.00001 -0.00001 2.64205 R38 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R39 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 -0.00000 0.00000 0.00000 2.04053 R42 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69853 0.00001 0.00000 0.00001 0.00001 2.69854 R44 2.61008 0.00000 0.00000 0.00000 0.00001 2.61009 R45 2.04087 0.00000 -0.00000 0.00000 -0.00000 2.04087 R46 2.04026 0.00000 -0.00000 0.00000 0.00000 2.04026 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 -0.00000 -0.00000 -0.00001 1.90693 A3 1.78886 -0.00000 0.00000 0.00000 0.00000 1.78886 A4 1.78509 -0.00000 0.00000 -0.00000 0.00000 1.78509 A5 1.91586 0.00000 0.00000 0.00001 0.00001 1.91587 A6 2.10709 0.00000 0.00000 0.00001 0.00001 2.10710 A7 2.25356 -0.00001 0.00000 -0.00003 -0.00002 2.25353 A8 1.95729 -0.00001 0.00000 -0.00001 -0.00001 1.95728 A9 2.01036 0.00000 -0.00000 -0.00000 -0.00000 2.01036 A10 2.15089 -0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 -0.00000 0.00000 0.00001 0.00001 2.12191 A12 1.92449 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21966 -0.00000 0.00000 -0.00000 0.00000 2.21966 A14 2.13903 0.00000 -0.00000 0.00000 0.00000 2.13903 A15 1.93006 -0.00000 -0.00000 -0.00001 -0.00001 1.93006 A16 1.87869 0.00000 -0.00000 0.00000 0.00000 1.87870 A17 1.91747 -0.00000 -0.00000 -0.00001 -0.00001 1.91745 A18 1.92793 0.00000 0.00000 0.00002 0.00002 1.92795 A19 1.88820 0.00000 0.00000 0.00000 0.00000 1.88820 A20 1.92177 0.00000 -0.00000 -0.00001 -0.00001 1.92176 A21 1.83130 0.00000 -0.00000 0.00001 0.00001 1.83131 A22 1.95246 0.00000 -0.00000 0.00003 0.00002 1.95249 A23 1.95675 -0.00000 0.00000 -0.00002 -0.00002 1.95673 A24 1.91918 -0.00000 0.00000 0.00001 0.00001 1.91919 A25 1.94903 -0.00000 0.00001 -0.00001 -0.00001 1.94902 A26 1.85685 0.00000 -0.00001 -0.00001 -0.00002 1.85683 A27 2.09245 0.00001 0.00000 0.00001 0.00002 2.09246 A28 2.12524 -0.00001 -0.00000 -0.00000 -0.00000 2.12524 A29 2.06235 -0.00000 -0.00000 -0.00001 -0.00001 2.06234 A30 2.06525 -0.00000 0.00000 0.00000 0.00001 2.06526 A31 2.13946 0.00001 -0.00000 0.00002 0.00002 2.13949 A32 2.07692 -0.00001 -0.00000 -0.00003 -0.00003 2.07690 A33 2.06175 -0.00000 -0.00000 -0.00000 -0.00001 2.06174 A34 2.08883 -0.00000 0.00000 0.00000 0.00001 2.08884 A35 2.13170 0.00000 -0.00000 0.00000 -0.00000 2.13169 A36 2.08669 -0.00000 0.00000 -0.00000 -0.00000 2.08669 A37 2.05515 0.00000 -0.00000 0.00000 0.00000 2.05515 A38 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14050 A39 2.05437 0.00000 -0.00000 0.00000 -0.00000 2.05437 A40 2.03446 -0.00000 -0.00000 0.00000 -0.00000 2.03446 A41 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A42 2.16169 -0.00000 0.00000 -0.00000 -0.00000 2.16169 A43 2.22625 -0.00002 0.00001 -0.00002 -0.00002 2.22623 A44 2.04274 0.00001 -0.00000 0.00003 0.00003 2.04276 A45 2.01416 0.00001 -0.00000 -0.00000 -0.00001 2.01415 A46 1.96819 0.00001 -0.00000 0.00001 0.00001 1.96820 A47 2.19330 -0.00001 0.00000 -0.00001 -0.00000 2.19330 A48 2.12036 0.00000 -0.00000 -0.00000 -0.00000 2.12035 A49 1.95317 -0.00000 0.00000 0.00000 0.00000 1.95317 A50 2.10023 -0.00000 -0.00001 -0.00000 -0.00001 2.10022 A51 2.22977 0.00000 0.00000 0.00000 0.00001 2.22978 A52 1.99328 0.00000 -0.00000 -0.00000 -0.00001 1.99327 A53 2.10127 -0.00000 -0.00000 0.00000 -0.00000 2.10127 A54 2.18860 -0.00000 0.00000 0.00000 0.00001 2.18861 A55 2.12091 -0.00000 0.00000 -0.00001 -0.00001 2.12090 A56 2.07873 0.00000 0.00000 0.00001 0.00001 2.07874 A57 2.08354 0.00000 -0.00000 0.00000 0.00000 2.08355 A58 2.10332 0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A60 2.07169 0.00000 -0.00000 0.00000 0.00000 2.07169 A61 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A63 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09895 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 0.00000 -0.00000 0.00000 0.00000 2.09151 A66 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A67 2.08767 0.00000 -0.00000 -0.00000 -0.00000 2.08767 A68 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07947 0.00000 0.00000 0.00001 0.00001 2.07948 A72 2.09936 0.00000 -0.00000 -0.00000 -0.00001 2.09935 A73 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 A74 3.14122 0.00000 0.00000 0.00003 0.00004 3.14125 D1 -0.00575 -0.00001 0.00002 -0.00014 -0.00013 -0.00588 D2 3.08061 -0.00000 0.00001 -0.00004 -0.00003 3.08058 D3 0.00207 0.00001 -0.00001 0.00015 0.00013 0.00220 D4 3.13766 0.00000 0.00001 0.00005 0.00006 3.13772 D5 -2.84974 -0.00000 0.00003 0.00011 0.00014 -2.84959 D6 -0.76951 0.00000 0.00003 0.00014 0.00017 -0.76933 D7 1.31483 0.00000 0.00002 0.00013 0.00016 1.31499 D8 0.00323 -0.00000 0.00002 -0.00011 -0.00009 0.00314 D9 3.13676 -0.00000 -0.00000 -0.00000 -0.00000 3.13676 D10 -0.01131 0.00000 -0.00001 0.00005 0.00005 -0.01126 D11 3.13328 0.00000 -0.00001 0.00003 0.00002 3.13331 D12 -0.01272 -0.00000 0.00001 -0.00007 -0.00006 -0.01278 D13 -3.04125 0.00000 -0.00000 0.00001 0.00001 -3.04124 D14 0.00587 0.00000 -0.00002 0.00011 0.00009 0.00596 D15 -3.12781 0.00000 -0.00000 0.00001 0.00001 -3.12780 D16 0.01591 -0.00000 -0.00000 0.00001 0.00001 0.01592 D17 -3.12851 0.00000 -0.00000 0.00003 0.00003 -3.12849 D18 3.03217 -0.00000 0.00001 -0.00008 -0.00007 3.03211 D19 -0.11225 -0.00000 0.00001 -0.00006 -0.00005 -0.11230 D20 1.75998 -0.00000 0.00000 -0.00010 -0.00009 1.75989 D21 -0.34750 -0.00000 0.00000 -0.00012 -0.00012 -0.34762 D22 -2.44015 -0.00000 0.00001 -0.00011 -0.00010 -2.44025 D23 -1.24433 0.00000 -0.00001 -0.00000 -0.00001 -1.24435 D24 2.93137 0.00000 -0.00001 -0.00002 -0.00004 2.93133 D25 0.83872 0.00000 -0.00001 -0.00001 -0.00002 0.83870 D26 0.00796 0.00000 -0.00001 0.00010 0.00009 0.00805 D27 -3.08102 0.00000 -0.00001 0.00001 -0.00000 -3.08102 D28 -0.00646 0.00000 0.00000 0.00001 0.00002 -0.00644 D29 -3.13879 -0.00000 0.00000 -0.00003 -0.00003 -3.13882 D30 1.21144 0.00000 -0.00001 0.00007 0.00006 1.21150 D31 -0.89098 -0.00000 -0.00001 0.00003 0.00002 -0.89096 D32 -2.94807 -0.00000 -0.00000 0.00004 0.00004 -2.94803 D33 -2.99383 0.00000 -0.00001 0.00008 0.00007 -2.99376 D34 1.18694 -0.00000 -0.00001 0.00004 0.00003 1.18697 D35 -0.87016 -0.00000 -0.00000 0.00005 0.00005 -0.87010 D36 -0.88920 0.00000 -0.00001 0.00008 0.00008 -0.88912 D37 -2.99161 -0.00000 -0.00001 0.00005 0.00004 -2.99157 D38 1.23448 0.00000 -0.00000 0.00006 0.00006 1.23453 D39 -0.06885 -0.00000 0.00001 -0.00003 -0.00002 -0.06887 D40 -3.12374 -0.00000 0.00000 -0.00007 -0.00006 -3.12380 D41 1.95871 0.00000 0.00001 0.00000 0.00001 1.95873 D42 -1.09618 0.00000 0.00000 -0.00003 -0.00003 -1.09621 D43 -2.21110 -0.00000 0.00002 -0.00001 0.00000 -2.21110 D44 1.01719 -0.00000 0.00001 -0.00005 -0.00004 1.01715 D45 0.10637 -0.00001 -0.00000 -0.00021 -0.00021 0.10616 D46 -3.02582 -0.00000 -0.00000 -0.00018 -0.00018 -3.02600 D47 -1.94313 -0.00000 -0.00001 -0.00020 -0.00020 -1.94333 D48 1.20787 -0.00000 -0.00001 -0.00017 -0.00018 1.20770 D49 2.24592 -0.00000 -0.00001 -0.00019 -0.00020 2.24572 D50 -0.88627 -0.00000 -0.00001 -0.00017 -0.00017 -0.88644 D51 -3.08645 -0.00000 -0.00001 -0.00007 -0.00008 -3.08653 D52 -0.00528 -0.00000 -0.00001 -0.00005 -0.00006 -0.00533 D53 -0.02846 -0.00000 -0.00000 -0.00003 -0.00003 -0.02850 D54 3.05271 -0.00000 0.00000 -0.00001 -0.00001 3.05270 D55 0.03953 0.00000 0.00002 0.00009 0.00011 0.03964 D56 3.13450 0.00000 0.00002 0.00011 0.00014 3.13463 D57 -3.01680 -0.00000 0.00001 0.00005 0.00006 -3.01674 D58 0.07817 0.00000 0.00001 0.00008 0.00009 0.07826 D59 3.13606 -0.00000 -0.00001 -0.00004 -0.00005 3.13602 D60 -0.05166 -0.00000 -0.00001 -0.00003 -0.00004 -0.05170 D61 0.05267 -0.00000 -0.00001 -0.00006 -0.00007 0.05260 D62 -3.13505 -0.00000 -0.00002 -0.00005 -0.00006 -3.13511 D63 -3.10159 0.00000 0.00001 0.00006 0.00007 -3.10152 D64 0.08305 0.00000 0.00001 0.00006 0.00008 0.08313 D65 0.08683 0.00000 0.00001 0.00005 0.00006 0.08689 D66 -3.01172 0.00000 0.00002 0.00005 0.00007 -3.01165 D67 -0.03819 0.00000 -0.00000 -0.00001 -0.00001 -0.03820 D68 3.05816 0.00000 -0.00001 -0.00001 -0.00002 3.05815 D69 3.04972 0.00000 -0.00000 -0.00003 -0.00004 3.04968 D70 -0.04394 -0.00000 -0.00001 -0.00006 -0.00007 -0.04401 D71 0.08586 -0.00000 0.00001 -0.00010 -0.00009 0.08578 D72 -3.11545 0.00000 0.00001 0.00001 0.00002 -3.11543 D73 -3.06500 -0.00001 0.00001 -0.00012 -0.00011 -3.06512 D74 0.01686 -0.00000 0.00001 -0.00002 -0.00001 0.01686 D75 0.00200 -0.00000 0.00001 -0.00013 -0.00012 0.00188 D76 3.13378 -0.00000 0.00001 -0.00008 -0.00006 3.13372 D77 -3.13305 -0.00000 -0.00002 -0.00002 -0.00003 -3.13308 D78 -0.00126 0.00000 -0.00001 0.00003 0.00002 -0.00124 D79 -3.08817 0.00000 -0.00016 0.00004 -0.00013 -3.08829 D80 0.05447 0.00000 -0.00016 0.00004 -0.00012 0.05435 D81 0.06379 -0.00000 -0.00017 -0.00001 -0.00018 0.06361 D82 -3.07676 -0.00000 -0.00016 -0.00001 -0.00018 -3.07693 D83 -3.13847 0.00000 0.00000 0.00000 0.00001 -3.13847 D84 0.00768 0.00000 -0.00001 0.00000 -0.00001 0.00767 D85 0.00207 0.00000 -0.00000 0.00000 0.00000 0.00207 D86 -3.13496 0.00000 -0.00002 0.00000 -0.00001 -3.13497 D87 3.13865 -0.00000 -0.00000 -0.00000 -0.00001 3.13864 D88 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 -0.00000 0.00000 3.14108 D91 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00064 D92 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D93 3.13648 0.00000 0.00001 0.00000 0.00001 3.13650 D94 -0.00384 0.00000 0.00001 0.00000 0.00001 -0.00383 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14093 -0.00000 -0.00000 -0.00000 -0.00001 3.14093 D97 3.13937 -0.00000 0.00000 -0.00000 0.00000 3.13937 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D99 0.00110 0.00000 -0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14079 0.00000 0.00000 0.00000 0.00001 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14052 0.00000 -0.00000 0.00000 0.00000 -3.14052 D106 -0.00036 0.00000 -0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001136 0.000006 NO RMS Displacement 0.000233 0.000004 NO Predicted change in Energy=-7.984669D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233396 5.344363 7.762110 2 9 0 -0.192453 7.364600 1.408175 3 9 0 2.988307 10.101384 4.849788 4 8 0 2.752884 5.899803 5.089399 5 1 0 1.809783 5.708390 5.017364 6 7 0 4.879743 6.223041 1.535902 7 7 0 4.823038 8.231516 2.565957 8 7 0 4.702546 7.230324 3.465605 9 7 0 1.898844 7.717150 8.766761 10 7 0 -0.128661 9.168498 15.927427 11 6 0 4.930290 7.575144 1.429142 12 6 0 4.726801 6.044970 2.832616 13 6 0 4.435120 7.514628 4.850713 14 6 0 2.938998 7.292897 5.172169 15 6 0 2.056125 8.057451 4.144788 16 6 0 1.276502 7.346326 3.233715 17 6 0 0.555385 8.057050 2.291904 18 6 0 0.538862 9.448613 2.267591 19 6 0 1.343796 10.156774 3.144094 20 6 0 2.093730 9.443215 4.035300 21 6 0 2.583959 7.821579 6.499666 22 6 0 2.229152 7.105437 7.620668 23 6 0 1.796398 5.502966 9.373549 24 6 0 1.660135 6.848504 9.749251 25 6 0 1.279263 7.323922 11.084424 26 6 0 1.085013 6.438127 12.147220 27 6 0 0.722815 6.908459 13.395628 28 6 0 0.550845 8.280854 13.594444 29 6 0 0.744744 9.175679 12.537692 30 6 0 1.106367 8.695348 11.294222 31 6 0 0.175925 8.770641 14.882367 32 1 0 5.056287 8.089071 0.490722 33 1 0 4.633633 5.108280 3.353734 34 1 0 1.258193 6.267689 3.201927 35 1 0 -0.145804 9.934273 1.578435 36 1 0 2.591210 8.895667 6.618785 37 1 0 1.649014 4.628808 9.985972 38 1 0 1.218376 5.374815 12.012172 39 1 0 0.574073 6.221035 14.214953 40 1 0 0.610956 10.235516 12.696469 41 1 0 1.257908 9.376535 10.470399 42 1 0 4.713097 8.545437 5.033868 43 1 0 5.020409 6.851225 5.483913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094969 0.000000 3 F 5.628567 5.426962 0.000000 4 O 2.778807 4.936806 4.214988 0.000000 5 H 2.800998 4.447272 4.551417 0.965022 0.000000 6 N 6.822088 5.200638 5.440672 4.153956 4.670128 7 N 6.483973 5.219880 3.475418 4.011257 4.631983 8 N 5.302217 5.311503 3.619056 2.864991 3.618331 9 N 2.598340 7.658107 4.713192 4.189884 4.254530 10 N 9.320715 14.631022 11.545556 11.681204 11.608591 11 C 7.235751 5.127110 4.674826 4.576608 5.108588 12 C 5.568467 5.288621 4.852405 3.001748 3.659973 13 C 4.246630 5.769576 2.963878 2.344045 3.191028 14 C 3.316995 4.896813 2.827359 1.407907 1.951859 15 C 4.525184 3.609044 2.354496 2.456259 2.517967 16 C 5.042803 2.343237 3.623853 2.777714 2.479642 17 C 6.332262 1.348973 4.079360 4.160372 3.810229 18 C 7.064421 2.369922 3.618512 5.045646 4.813081 19 C 6.728801 3.629010 2.369995 4.887898 4.849165 20 C 5.541589 4.055744 1.377260 3.755180 3.872207 21 C 2.802367 5.817265 2.843080 2.389689 2.694835 22 C 1.766750 6.672811 4.150879 2.852223 2.984092 23 C 1.677158 8.418336 6.559764 4.407526 4.361046 24 C 2.557303 8.559906 6.029097 4.879381 4.869600 25 C 3.983315 9.787615 7.036037 6.335614 6.300842 26 C 4.663078 10.854371 8.384182 7.272168 7.203655 27 C 6.038608 12.030994 9.399926 8.609995 8.533286 28 C 6.743151 12.243251 9.258756 9.102427 9.042610 29 C 6.300893 11.314791 8.061909 8.380994 8.349355 30 C 4.997510 10.059411 6.859254 7.001851 6.986819 31 C 8.165208 13.552362 10.503952 10.525429 10.457779 32 H 8.268931 5.377346 5.227562 5.589847 6.057881 33 H 5.025003 5.671620 5.465927 2.678854 3.331956 34 H 4.753822 2.554434 4.517296 2.435568 1.978100 35 H 8.060131 2.575731 4.533467 6.083273 5.788665 36 H 3.747931 6.102737 2.177335 3.367545 3.651562 37 H 2.408129 9.189895 7.623856 5.177875 5.087082 38 H 4.369693 10.880921 8.762012 7.110212 7.027685 39 H 6.720200 12.880562 10.420746 9.387553 9.294376 40 H 7.134675 11.675325 8.200012 9.014088 8.994482 41 H 4.954273 9.395496 5.925450 6.578585 6.595107 42 H 4.882529 6.213248 2.330184 3.293159 4.059352 43 H 3.902340 6.636952 3.885240 2.490485 3.439747 6 7 8 9 10 6 N 0.000000 7 N 2.257920 0.000000 8 N 2.183980 1.351396 0.000000 9 N 7.962628 6.874988 6.016644 0.000000 10 N 15.520175 14.280272 13.505336 7.582369 0.000000 11 C 1.357253 1.317070 2.077967 7.940433 15.438006 12 C 1.317789 2.204847 1.343996 6.782890 14.311045 13 C 3.585228 2.425803 1.439052 4.670026 12.093675 14 C 4.258347 3.350068 2.454869 3.766033 11.340370 15 C 4.259597 3.190425 2.854641 4.637152 12.034879 16 C 4.138560 3.715828 3.435841 5.580270 12.900586 17 C 4.757646 4.280000 4.388621 6.621494 13.697836 18 C 5.457374 4.463687 4.867474 6.861976 13.679005 19 C 5.528423 4.018206 4.466395 6.154204 12.905752 20 C 4.937446 3.328108 3.468048 5.040239 12.101124 21 C 5.697798 4.544842 3.747469 2.370656 9.902282 22 C 6.695419 5.791926 4.837130 1.340457 8.877936 23 C 8.453060 7.934031 6.806854 2.298108 7.752116 24 C 8.843991 7.969718 6.991871 1.332972 6.837545 25 C 10.263999 9.270726 8.353085 2.431064 5.370232 26 C 11.271482 10.439813 9.438462 3.704825 4.818496 27 C 12.585823 11.655217 10.702673 4.843907 3.498971 28 C 12.976224 11.827155 10.996983 5.043946 2.586977 29 C 12.118402 10.814778 10.087188 4.204661 3.500456 30 C 10.750603 9.497968 8.738766 2.823641 4.818274 31 C 14.378605 13.174986 12.377614 6.440413 1.158971 32 H 2.146075 2.093154 3.116490 8.865698 16.319949 33 H 2.146572 3.226619 2.126108 6.601980 14.045020 34 H 3.986635 4.119368 3.586051 5.786083 13.125412 35 H 6.247494 5.344527 5.863382 7.795399 14.369422 36 H 6.181910 4.674138 4.144110 2.545992 9.701699 37 H 9.186015 8.838018 7.655529 3.329677 7.685689 38 H 11.130019 10.506441 9.414147 4.059835 5.615672 39 H 13.390188 12.561642 11.559041 5.803118 3.480509 40 H 12.604791 11.152799 10.534759 4.841841 3.482047 41 H 10.143345 8.746509 8.095610 2.463075 5.634271 42 H 4.202030 2.490225 2.046725 4.747691 11.937356 43 H 4.000149 3.233981 2.078057 4.612059 11.872222 11 12 13 14 15 11 C 0.000000 12 C 2.086283 0.000000 13 C 3.457745 2.513501 0.000000 14 C 4.249136 3.197979 1.546247 0.000000 15 C 3.983488 3.592267 2.540197 1.555480 0.000000 16 C 4.081544 3.709308 3.552446 2.554281 1.394118 17 C 4.485129 4.662783 4.679109 3.815948 2.384407 18 C 4.847424 5.426128 5.059015 4.341006 2.785908 19 C 4.740128 5.333730 4.410189 3.854808 2.432275 20 C 4.281100 4.464031 3.141091 2.575037 1.390591 21 C 5.592514 4.603842 2.498011 1.472347 2.424808 22 C 6.771393 5.503479 3.564601 2.556203 3.608048 23 C 8.787991 7.187825 5.609428 4.707545 5.825186 24 C 8.969177 7.608544 5.669210 4.773118 5.747031 25 C 10.325579 9.034023 6.989632 6.140883 7.021405 26 C 11.443608 10.008948 8.100684 7.267684 8.222177 27 C 12.702130 11.329375 9.336178 8.525523 9.416790 28 C 12.948828 11.758177 9.598308 8.809884 9.571404 29 C 11.978330 10.947448 8.687209 7.912683 8.568021 30 C 10.639409 9.577620 7.348027 6.542548 7.240397 31 C 14.318605 13.165722 10.970523 10.203246 10.924257 32 H 1.077325 3.125920 4.441324 5.199303 4.728020 33 H 3.142845 1.075933 2.840927 3.309237 3.995863 34 H 4.282114 3.495316 3.790280 2.785321 2.174611 35 H 5.599510 6.359397 6.127589 5.422895 3.867444 36 H 5.843583 5.198297 2.904022 2.186898 2.666380 37 H 9.626370 7.915099 6.516228 5.651029 6.785334 38 H 11.428922 9.849994 8.137120 7.309255 8.354285 39 H 13.575242 12.117497 10.211271 9.408172 10.342974 40 H 12.356653 11.480263 9.142392 8.407965 8.942244 41 H 9.923493 9.025977 6.718797 5.936232 6.510797 42 H 3.739343 3.331370 1.083228 2.176100 2.843957 43 H 4.119872 2.786688 1.087939 2.150473 3.469181 16 17 18 19 20 16 C 0.000000 17 C 1.382804 0.000000 18 C 2.428398 1.391873 0.000000 19 C 2.812682 2.399304 1.384799 0.000000 20 C 2.389004 2.706914 2.354238 1.365949 0.000000 21 C 3.549894 4.677159 4.973944 4.272119 2.990506 22 C 4.495657 5.665932 6.083008 5.489465 4.282337 23 C 6.431627 7.629754 8.224607 7.789023 6.641602 24 C 6.545778 7.634990 7.999566 7.394107 6.290451 25 C 7.850741 8.852676 9.099398 8.430780 7.405735 26 C 8.961700 10.001433 10.342552 9.744311 8.709266 27 C 10.186402 11.164228 11.415753 10.771774 9.793883 28 C 10.428069 11.304756 11.386896 10.646956 9.752375 29 C 9.497015 10.308412 10.275789 9.463672 8.612898 30 C 8.174385 9.041721 9.075766 8.283521 7.363840 31 C 11.786901 12.616376 12.638193 11.877387 11.035814 32 H 4.728896 4.848031 5.041106 5.009828 4.813988 33 H 4.036531 5.143426 6.065092 6.029450 5.070236 34 H 1.079261 2.126945 3.392447 3.890457 3.387713 35 H 3.385318 2.127128 1.086080 2.172488 3.360481 36 H 3.948115 4.854869 4.842599 3.901270 2.687320 37 H 7.288117 8.493971 9.167135 8.801299 7.667254 38 H 8.997307 10.105322 10.583686 10.075994 8.997145 39 H 11.061070 12.063598 12.375700 11.774822 10.785043 40 H 9.916354 10.630323 10.458772 9.580768 8.822824 41 H 7.516095 8.313985 8.234578 7.368235 6.489495 42 H 4.060616 5.004343 5.088443 4.185671 2.943506 43 H 4.396062 5.619553 6.097165 5.469817 4.169214 21 22 23 24 25 21 C 0.000000 22 C 1.376733 0.000000 23 C 3.775635 2.414079 0.000000 24 C 3.515698 2.218256 1.403635 0.000000 25 C 4.792692 3.598281 2.551550 1.467574 0.000000 26 C 6.004636 4.716358 3.012283 2.499886 1.397105 27 C 7.200829 5.971433 4.393759 3.765399 2.413278 28 C 7.394617 6.315403 5.204231 4.250607 2.783256 29 C 6.455545 5.537733 4.960504 3.745543 2.413856 30 C 5.092594 4.157338 3.788988 2.470714 1.398111 31 C 8.773199 7.727930 6.606868 5.678588 4.211261 32 H 6.503181 7.732811 9.809150 9.939478 11.272883 33 H 4.632499 5.289319 6.666622 7.264483 8.713463 34 H 3.879087 4.601072 6.242066 6.585314 7.952977 35 H 6.011123 7.081759 9.174554 8.918835 9.960350 36 H 1.080697 2.083214 4.441945 3.854556 4.912588 37 H 4.818946 3.473459 1.077468 2.232311 2.933762 38 H 6.183785 4.827217 2.704231 2.736370 2.159501 39 H 8.131853 6.856095 5.044690 4.638506 3.393209 40 H 6.936872 6.178973 5.902889 4.610718 3.394510 41 H 4.465761 3.771228 4.061722 2.659470 2.142592 42 H 2.684355 3.864598 6.049512 5.868134 7.063465 43 H 2.812407 3.524410 5.228892 5.429969 6.751692 26 27 28 29 30 26 C 0.000000 27 C 1.382361 0.000000 28 C 2.403214 1.397344 0.000000 29 C 2.786117 2.424216 1.398226 0.000000 30 C 2.413112 2.784958 2.402381 1.381198 0.000000 31 C 3.707842 2.444832 1.428006 2.446448 3.707583 32 H 12.424596 13.664166 13.857970 12.841324 11.518900 33 H 9.575312 10.925877 11.471989 10.770900 9.400000 34 H 8.948593 10.227843 10.609317 9.791657 8.449960 35 H 11.199874 12.229314 12.149222 11.021518 9.874177 36 H 6.234720 7.305170 7.293896 6.206554 4.909644 37 H 2.874496 4.204808 5.250190 5.291788 4.306127 38 H 1.080119 2.124052 3.375537 3.866145 3.399109 39 H 2.140959 1.079801 2.151378 3.401802 3.864743 40 H 3.866079 3.401565 2.151900 1.079982 2.140992 41 H 3.387605 3.864542 3.385279 2.139481 1.079659 42 H 8.258543 9.408564 9.522490 8.511898 7.226548 43 H 7.749687 9.003767 9.370249 8.569726 7.244322 31 32 33 34 35 31 C 0.000000 32 H 15.211900 0.000000 33 H 12.891603 4.154587 0.000000 34 H 11.994530 5.009350 3.572236 0.000000 35 H 13.358598 5.625802 7.020321 4.248620 0.000000 36 H 8.610228 6.654348 5.401513 4.511998 5.828814 37 H 6.580232 10.665023 7.288651 6.990132 10.102278 38 H 4.566877 12.443494 9.311475 8.855463 11.467890 39 H 2.665419 14.557964 11.648362 11.034353 13.190449 40 H 2.667069 13.166186 11.391101 10.310621 11.147830 41 H 4.582930 10.755427 8.958819 7.905417 9.019341 42 H 10.845717 4.578889 3.826645 4.525540 6.121912 43 H 10.746353 5.144464 2.779409 4.438722 7.172706 36 37 38 39 40 36 H 0.000000 37 H 5.516500 0.000000 38 H 6.585568 2.201695 0.000000 39 H 8.302065 4.644886 2.446111 0.000000 40 H 6.531068 6.313441 4.946073 4.292227 0.000000 41 H 4.104128 4.788376 4.288635 4.944340 2.472202 42 H 2.671521 7.017971 8.423933 10.335700 8.854343 43 H 3.371748 6.047642 7.697623 9.818253 9.105914 41 42 43 41 H 0.000000 42 H 6.494992 0.000000 43 H 6.737852 1.779701 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356174 0.0584181 0.0556169 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0243170975 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.9891263148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000069 -0.000079 0.000048 Rot= 1.000000 0.000002 -0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3288 3174. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3437 1157. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002496 0.000006890 -0.000005629 2 9 -0.000003302 0.000002398 -0.000000596 3 9 -0.000004845 -0.000005504 -0.000004935 4 8 0.000003912 0.000009265 0.000003117 5 1 -0.000007177 -0.000000274 -0.000003151 6 7 0.000001008 0.000000625 -0.000003780 7 7 0.000000961 0.000004605 0.000002269 8 7 0.000005911 0.000002624 -0.000002341 9 7 -0.000001302 0.000006769 0.000008411 10 7 0.000004865 -0.000002167 -0.000002444 11 6 -0.000007944 -0.000008504 0.000002263 12 6 -0.000006041 -0.000000010 0.000000750 13 6 0.000001060 0.000005789 -0.000003796 14 6 -0.000008798 -0.000017980 0.000004764 15 6 -0.000003622 0.000010072 -0.000002044 16 6 -0.000001518 -0.000005261 0.000002642 17 6 0.000003413 0.000006071 0.000005925 18 6 -0.000002144 -0.000001507 -0.000003129 19 6 -0.000006300 0.000002653 -0.000005448 20 6 0.000014417 0.000000712 0.000015571 21 6 0.000004791 0.000005816 -0.000006423 22 6 -0.000000868 -0.000016546 -0.000004338 23 6 -0.000003956 -0.000005051 0.000004577 24 6 0.000002440 0.000002686 -0.000004731 25 6 0.000001832 0.000000668 -0.000001684 26 6 -0.000000893 0.000001009 0.000005098 27 6 0.000002878 -0.000001405 -0.000004651 28 6 0.000003354 -0.000000952 -0.000001940 29 6 0.000002895 -0.000003759 0.000001327 30 6 0.000001486 0.000001063 0.000001001 31 6 0.000000858 0.000002240 0.000006565 32 1 -0.000001297 -0.000000242 -0.000000601 33 1 -0.000001258 -0.000002109 -0.000002745 34 1 -0.000004043 0.000000761 -0.000005142 35 1 -0.000000086 0.000005052 0.000001631 36 1 0.000002370 0.000000990 0.000002343 37 1 -0.000000971 -0.000000182 -0.000000497 38 1 0.000000436 -0.000001693 -0.000001051 39 1 0.000001217 -0.000001401 0.000001338 40 1 0.000003112 0.000000801 0.000001553 41 1 0.000002278 -0.000000195 0.000000615 42 1 -0.000000371 -0.000000482 0.000000941 43 1 -0.000001255 -0.000004332 -0.000001608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017980 RMS 0.000004684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009506 RMS 0.000002170 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -9.38D-09 DEPred=-7.98D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.23D-04 DXMaxT set to 1.55D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00086 0.00378 0.00556 0.00635 0.01161 Eigenvalues --- 0.01235 0.01492 0.01567 0.01634 0.01839 Eigenvalues --- 0.01859 0.01900 0.01977 0.02074 0.02118 Eigenvalues --- 0.02125 0.02182 0.02187 0.02223 0.02225 Eigenvalues --- 0.02228 0.02235 0.02253 0.02258 0.02262 Eigenvalues --- 0.02302 0.02346 0.02359 0.02479 0.02508 Eigenvalues --- 0.02574 0.02598 0.03576 0.04561 0.05397 Eigenvalues --- 0.05544 0.06023 0.06443 0.06795 0.07552 Eigenvalues --- 0.07948 0.08363 0.09274 0.12012 0.12783 Eigenvalues --- 0.15769 0.15891 0.15960 0.15973 0.16001 Eigenvalues --- 0.16005 0.16008 0.16029 0.16082 0.16106 Eigenvalues --- 0.16221 0.16871 0.19858 0.22046 0.22287 Eigenvalues --- 0.22996 0.23063 0.23575 0.23752 0.23861 Eigenvalues --- 0.23990 0.24327 0.24420 0.24986 0.25017 Eigenvalues --- 0.25080 0.25280 0.25726 0.25885 0.26614 Eigenvalues --- 0.28208 0.28557 0.32891 0.34131 0.34897 Eigenvalues --- 0.35358 0.35495 0.35558 0.35780 0.35814 Eigenvalues --- 0.35879 0.35948 0.36007 0.36113 0.36197 Eigenvalues --- 0.36331 0.36485 0.37100 0.38786 0.40660 Eigenvalues --- 0.41359 0.41977 0.42228 0.42558 0.42961 Eigenvalues --- 0.44117 0.45474 0.45858 0.46242 0.46671 Eigenvalues --- 0.47102 0.47306 0.47432 0.48382 0.49733 Eigenvalues --- 0.50243 0.52109 0.52473 0.52686 0.54114 Eigenvalues --- 0.54407 0.54980 0.55792 0.56428 0.57688 Eigenvalues --- 0.61391 0.70998 1.29112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.10855255D-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: 1.50650 -0.50650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020037 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33867 -0.00001 -0.00002 -0.00002 -0.00004 3.33864 R2 3.16937 0.00000 -0.00001 0.00001 0.00000 3.16937 R3 2.54919 0.00000 0.00000 0.00000 0.00001 2.54919 R4 2.60264 -0.00001 -0.00001 -0.00002 -0.00003 2.60262 R5 1.82363 0.00001 -0.00000 0.00001 0.00000 1.82363 R6 2.66056 -0.00001 -0.00000 -0.00002 -0.00002 2.66054 R7 2.56484 -0.00000 -0.00000 -0.00001 -0.00001 2.56483 R8 2.49026 -0.00000 0.00001 0.00000 0.00001 2.49027 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53978 0.00000 -0.00001 0.00000 -0.00001 2.53978 R12 2.71941 -0.00000 0.00000 -0.00000 0.00000 2.71942 R13 2.53310 0.00001 0.00000 0.00001 0.00001 2.53311 R14 2.51895 -0.00000 0.00000 -0.00000 0.00000 2.51895 R15 2.19014 -0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92198 0.00001 -0.00000 0.00001 0.00001 2.92199 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93943 0.00000 0.00000 0.00001 0.00001 2.93944 R22 2.78233 -0.00000 -0.00001 -0.00001 -0.00002 2.78231 R23 2.63450 0.00001 0.00000 0.00001 0.00001 2.63451 R24 2.62784 -0.00000 0.00000 -0.00000 0.00000 2.62784 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 -0.00000 -0.00001 2.63025 R28 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R29 2.05239 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58127 0.00001 0.00000 0.00001 0.00002 2.58128 R31 2.60165 0.00000 0.00000 0.00000 0.00001 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04223 R33 2.65249 0.00000 0.00000 -0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 0.00000 2.03612 R35 2.77331 -0.00000 -0.00000 -0.00000 -0.00001 2.77331 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 -0.00000 -0.00000 -0.00000 2.64204 R38 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 0.00000 -0.00000 0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R43 2.69854 0.00000 0.00000 0.00000 0.00001 2.69855 R44 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 -0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90693 -0.00000 -0.00000 0.00001 0.00000 1.90693 A3 1.78886 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 0.00000 1.91587 A6 2.10710 0.00000 0.00001 0.00001 0.00001 2.10712 A7 2.25353 -0.00000 -0.00001 -0.00001 -0.00002 2.25351 A8 1.95728 -0.00000 -0.00000 -0.00001 -0.00001 1.95727 A9 2.01036 0.00000 -0.00000 0.00001 0.00000 2.01036 A10 2.15089 -0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12191 -0.00000 0.00000 -0.00000 0.00000 2.12191 A12 1.92448 0.00000 -0.00000 0.00000 0.00000 1.92448 A13 2.21966 -0.00000 0.00000 -0.00001 -0.00001 2.21966 A14 2.13903 0.00000 0.00000 0.00001 0.00001 2.13904 A15 1.93006 0.00000 -0.00000 0.00001 0.00000 1.93006 A16 1.87870 0.00000 0.00000 0.00001 0.00001 1.87871 A17 1.91745 -0.00000 -0.00001 -0.00001 -0.00002 1.91743 A18 1.92795 -0.00000 0.00001 0.00000 0.00001 1.92796 A19 1.88820 -0.00000 0.00000 -0.00001 -0.00001 1.88819 A20 1.92176 0.00000 -0.00000 0.00000 -0.00000 1.92176 A21 1.83131 0.00000 0.00000 0.00002 0.00003 1.83133 A22 1.95249 -0.00000 0.00001 -0.00001 0.00000 1.95249 A23 1.95673 0.00000 -0.00001 0.00003 0.00002 1.95675 A24 1.91919 0.00000 0.00000 0.00001 0.00001 1.91921 A25 1.94902 -0.00000 -0.00000 -0.00001 -0.00001 1.94901 A26 1.85683 -0.00000 -0.00001 -0.00003 -0.00004 1.85679 A27 2.09246 0.00000 0.00001 -0.00000 0.00001 2.09247 A28 2.12524 -0.00000 -0.00000 -0.00000 -0.00001 2.12523 A29 2.06234 0.00000 -0.00001 0.00001 0.00000 2.06234 A30 2.06526 -0.00000 0.00000 -0.00001 -0.00001 2.06525 A31 2.13949 0.00001 0.00001 0.00003 0.00004 2.13953 A32 2.07690 -0.00000 -0.00001 -0.00002 -0.00003 2.07686 A33 2.06174 -0.00000 -0.00000 -0.00000 -0.00001 2.06174 A34 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13169 0.00000 -0.00000 0.00001 0.00001 2.13170 A36 2.08669 -0.00000 -0.00000 -0.00000 -0.00000 2.08669 A37 2.05515 0.00000 0.00000 0.00001 0.00001 2.05516 A38 2.14050 -0.00000 -0.00000 -0.00001 -0.00001 2.14049 A39 2.05437 0.00000 -0.00000 0.00000 0.00000 2.05437 A40 2.03446 0.00000 -0.00000 0.00000 0.00000 2.03446 A41 2.08611 0.00000 0.00000 0.00001 0.00001 2.08612 A42 2.16169 -0.00000 -0.00000 -0.00001 -0.00001 2.16168 A43 2.22623 -0.00000 -0.00001 0.00001 -0.00000 2.22623 A44 2.04276 0.00000 0.00001 0.00000 0.00001 2.04278 A45 2.01415 -0.00000 -0.00000 -0.00001 -0.00001 2.01414 A46 1.96820 0.00000 0.00001 0.00001 0.00001 1.96821 A47 2.19330 0.00000 -0.00000 0.00001 0.00001 2.19331 A48 2.12035 -0.00000 -0.00000 -0.00002 -0.00002 2.12033 A49 1.95317 -0.00000 0.00000 -0.00001 -0.00001 1.95316 A50 2.10022 0.00000 -0.00001 0.00001 0.00000 2.10023 A51 2.22978 0.00000 0.00000 -0.00000 0.00000 2.22978 A52 1.99327 0.00000 -0.00000 0.00001 0.00000 1.99327 A53 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A54 2.18861 -0.00000 0.00000 -0.00001 -0.00000 2.18860 A55 2.12090 -0.00000 -0.00001 -0.00001 -0.00001 2.12089 A56 2.07874 0.00000 0.00000 0.00000 0.00001 2.07875 A57 2.08355 -0.00000 0.00000 0.00000 0.00000 2.08355 A58 2.10332 0.00000 -0.00000 0.00000 0.00000 2.10332 A59 2.10816 -0.00000 -0.00000 -0.00001 -0.00001 2.10816 A60 2.07169 0.00000 0.00000 0.00001 0.00001 2.07170 A61 2.08852 0.00000 -0.00000 -0.00000 -0.00000 2.08852 A62 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A63 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A67 2.08767 0.00000 -0.00000 0.00000 0.00000 2.08767 A68 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A69 2.10142 -0.00000 -0.00000 0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 -0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00001 0.00000 0.00001 3.14194 A74 3.14125 0.00000 0.00002 -0.00000 0.00002 3.14127 D1 -0.00588 0.00000 -0.00007 0.00008 0.00001 -0.00587 D2 3.08058 0.00000 -0.00002 0.00006 0.00005 3.08062 D3 0.00220 -0.00000 0.00007 -0.00008 -0.00001 0.00219 D4 3.13772 -0.00000 0.00003 -0.00005 -0.00002 3.13770 D5 -2.84959 -0.00000 0.00007 0.00013 0.00021 -2.84939 D6 -0.76933 0.00000 0.00009 0.00015 0.00024 -0.76910 D7 1.31499 0.00000 0.00008 0.00012 0.00020 1.31519 D8 0.00314 0.00000 -0.00005 0.00007 0.00003 0.00317 D9 3.13676 -0.00000 -0.00000 -0.00000 -0.00000 3.13675 D10 -0.01126 -0.00000 0.00002 -0.00005 -0.00003 -0.01129 D11 3.13331 -0.00000 0.00001 -0.00001 0.00000 3.13331 D12 -0.01278 0.00000 -0.00003 0.00003 -0.00000 -0.01278 D13 -3.04124 0.00000 0.00001 0.00008 0.00008 -3.04116 D14 0.00596 -0.00000 0.00005 -0.00006 -0.00002 0.00594 D15 -3.12780 0.00000 0.00000 0.00001 0.00001 -3.12779 D16 0.01592 0.00000 0.00000 0.00001 0.00002 0.01594 D17 -3.12849 -0.00000 0.00001 -0.00002 -0.00001 -3.12849 D18 3.03211 -0.00000 -0.00003 -0.00004 -0.00007 3.03204 D19 -0.11230 -0.00000 -0.00002 -0.00007 -0.00010 -0.11239 D20 1.75989 -0.00000 -0.00005 -0.00007 -0.00012 1.75977 D21 -0.34762 -0.00000 -0.00006 -0.00008 -0.00014 -0.34776 D22 -2.44025 -0.00000 -0.00005 -0.00009 -0.00014 -2.44039 D23 -1.24435 0.00000 -0.00001 -0.00001 -0.00002 -1.24436 D24 2.93133 0.00000 -0.00002 -0.00002 -0.00004 2.93129 D25 0.83870 -0.00000 -0.00001 -0.00003 -0.00004 0.83866 D26 0.00805 -0.00000 0.00004 -0.00006 -0.00001 0.00804 D27 -3.08102 -0.00000 -0.00000 -0.00004 -0.00004 -3.08106 D28 -0.00644 0.00000 0.00001 -0.00000 0.00000 -0.00644 D29 -3.13882 0.00000 -0.00002 0.00003 0.00001 -3.13881 D30 1.21150 -0.00000 0.00003 0.00000 0.00003 1.21153 D31 -0.89096 -0.00000 0.00001 -0.00000 0.00001 -0.89095 D32 -2.94803 0.00000 0.00002 0.00004 0.00006 -2.94797 D33 -2.99376 0.00000 0.00004 0.00002 0.00006 -2.99370 D34 1.18697 -0.00000 0.00002 0.00002 0.00003 1.18701 D35 -0.87010 0.00000 0.00003 0.00006 0.00009 -0.87002 D36 -0.88912 0.00000 0.00004 0.00002 0.00006 -0.88906 D37 -2.99157 -0.00000 0.00002 0.00001 0.00003 -2.99154 D38 1.23453 0.00000 0.00003 0.00006 0.00009 1.23462 D39 -0.06887 -0.00000 -0.00001 0.00003 0.00002 -0.06885 D40 -3.12380 -0.00000 -0.00003 0.00000 -0.00003 -3.12383 D41 1.95873 0.00000 0.00001 0.00005 0.00006 1.95878 D42 -1.09621 0.00000 -0.00002 0.00003 0.00001 -1.09620 D43 -2.21110 -0.00000 0.00000 0.00002 0.00002 -2.21107 D44 1.01715 -0.00000 -0.00002 -0.00000 -0.00002 1.01713 D45 0.10616 -0.00000 -0.00011 -0.00007 -0.00018 0.10598 D46 -3.02600 -0.00000 -0.00009 -0.00006 -0.00015 -3.02615 D47 -1.94333 -0.00000 -0.00010 -0.00011 -0.00021 -1.94354 D48 1.20770 -0.00000 -0.00009 -0.00010 -0.00019 1.20751 D49 2.24572 -0.00000 -0.00010 -0.00009 -0.00019 2.24552 D50 -0.88644 -0.00000 -0.00009 -0.00008 -0.00016 -0.88661 D51 -3.08653 -0.00000 -0.00004 -0.00002 -0.00006 -3.08659 D52 -0.00533 -0.00000 -0.00003 -0.00004 -0.00007 -0.00540 D53 -0.02850 -0.00000 -0.00002 0.00000 -0.00002 -0.02851 D54 3.05270 -0.00000 -0.00001 -0.00002 -0.00002 3.05268 D55 0.03964 0.00000 0.00005 0.00004 0.00009 0.03973 D56 3.13463 0.00000 0.00007 0.00003 0.00010 3.13474 D57 -3.01674 -0.00000 0.00003 0.00002 0.00005 -3.01669 D58 0.07826 -0.00000 0.00005 0.00001 0.00006 0.07831 D59 3.13602 0.00000 -0.00002 0.00000 -0.00002 3.13600 D60 -0.05170 0.00000 -0.00002 -0.00001 -0.00003 -0.05173 D61 0.05260 0.00000 -0.00004 0.00002 -0.00002 0.05259 D62 -3.13511 0.00000 -0.00003 0.00000 -0.00003 -3.13514 D63 -3.10152 -0.00000 0.00003 -0.00001 0.00003 -3.10149 D64 0.08313 0.00000 0.00004 0.00002 0.00005 0.08318 D65 0.08689 -0.00000 0.00003 0.00001 0.00004 0.08693 D66 -3.01165 0.00000 0.00003 0.00003 0.00007 -3.01158 D67 -0.03820 0.00000 -0.00000 0.00001 0.00000 -0.03820 D68 3.05815 0.00000 -0.00001 -0.00002 -0.00002 3.05812 D69 3.04968 -0.00000 -0.00002 -0.00002 -0.00004 3.04964 D70 -0.04401 -0.00000 -0.00003 -0.00002 -0.00005 -0.04406 D71 0.08578 0.00000 -0.00004 0.00006 0.00002 0.08580 D72 -3.11543 0.00000 0.00001 0.00004 0.00005 -3.11538 D73 -3.06512 0.00000 -0.00006 0.00005 -0.00001 -3.06512 D74 0.01686 0.00000 -0.00000 0.00003 0.00003 0.01688 D75 0.00188 0.00000 -0.00006 0.00007 0.00001 0.00189 D76 3.13372 0.00000 -0.00003 0.00003 -0.00000 3.13372 D77 -3.13308 0.00000 -0.00002 0.00003 0.00002 -3.13306 D78 -0.00124 -0.00000 0.00001 -0.00001 0.00000 -0.00124 D79 -3.08829 -0.00000 -0.00006 0.00024 0.00017 -3.08812 D80 0.05435 -0.00000 -0.00006 0.00023 0.00017 0.05452 D81 0.06361 0.00000 -0.00009 0.00028 0.00018 0.06379 D82 -3.07693 0.00000 -0.00009 0.00027 0.00018 -3.07675 D83 -3.13847 0.00000 0.00000 0.00000 0.00001 -3.13846 D84 0.00767 0.00000 -0.00000 0.00002 0.00002 0.00769 D85 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 -0.00000 -0.00001 0.00002 0.00002 -3.13496 D87 3.13864 -0.00000 -0.00000 -0.00000 -0.00001 3.13863 D88 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D89 -0.00193 0.00000 -0.00000 -0.00000 -0.00001 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D92 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14096 D93 3.13650 0.00000 0.00001 -0.00002 -0.00001 3.13649 D94 -0.00383 0.00000 0.00001 -0.00001 -0.00001 -0.00384 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14093 -0.00000 -0.00000 -0.00000 -0.00001 3.14092 D97 3.13937 -0.00000 0.00000 -0.00001 -0.00001 3.13937 D98 -0.00193 -0.00000 -0.00000 -0.00001 -0.00001 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D103 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14052 0.00000 0.00000 0.00001 0.00001 -3.14051 D106 -0.00036 0.00000 -0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000986 0.000006 NO RMS Displacement 0.000200 0.000004 NO Predicted change in Energy=-3.267672D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233269 5.344332 7.762061 2 9 0 -0.192649 7.364606 1.408514 3 9 0 2.988523 10.101298 4.849796 4 8 0 2.753088 5.899735 5.089420 5 1 0 1.809993 5.708330 5.017252 6 7 0 4.879685 6.223105 1.535770 7 7 0 4.822957 8.231563 2.565864 8 7 0 4.702665 7.230347 3.465513 9 7 0 1.899023 7.717146 8.766748 10 7 0 -0.128803 9.168588 15.927308 11 6 0 4.930099 7.575212 1.429024 12 6 0 4.726916 6.045007 2.832507 13 6 0 4.435311 7.514589 4.850650 14 6 0 2.939208 7.292819 5.172187 15 6 0 2.056243 8.057389 4.144890 16 6 0 1.276516 7.346283 3.233883 17 6 0 0.555268 8.057038 2.292196 18 6 0 0.538683 9.448598 2.267964 19 6 0 1.343719 10.156740 3.144388 20 6 0 2.093823 9.443157 4.035444 21 6 0 2.584243 7.821514 6.499686 22 6 0 2.229300 7.105391 7.620662 23 6 0 1.796183 5.502959 9.373475 24 6 0 1.660113 6.848511 9.749200 25 6 0 1.279222 7.323956 11.084355 26 6 0 1.084963 6.438169 12.147158 27 6 0 0.722739 6.908511 13.395554 28 6 0 0.550751 8.280906 13.594350 29 6 0 0.744663 9.175721 12.537594 30 6 0 1.106314 8.695381 11.294133 31 6 0 0.175796 8.770710 14.882260 32 1 0 5.055940 8.089159 0.490593 33 1 0 4.633895 5.108298 3.353619 34 1 0 1.258202 6.267647 3.202017 35 1 0 -0.146121 9.934279 1.578957 36 1 0 2.591643 8.895598 6.618847 37 1 0 1.648608 4.628808 9.985865 38 1 0 1.218352 5.374857 12.012119 39 1 0 0.573992 6.221095 14.214886 40 1 0 0.610860 10.235558 12.696358 41 1 0 1.257864 9.376563 10.470307 42 1 0 4.713301 8.545387 5.033853 43 1 0 5.020640 6.851145 5.483773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094656 0.000000 3 F 5.628536 5.426948 0.000000 4 O 2.778794 4.936829 4.214971 0.000000 5 H 2.801006 4.447113 4.551389 0.965025 0.000000 6 N 6.822203 5.200749 5.440555 4.153963 4.669980 7 N 6.484062 5.219902 3.475256 4.011249 4.631842 8 N 5.302386 5.311626 3.618961 2.865040 3.618284 9 N 2.598339 7.657870 4.713141 4.189887 4.254643 10 N 9.320706 14.630577 11.545516 11.681203 11.608688 11 C 7.235819 5.127116 4.674667 4.576581 5.108394 12 C 5.568638 5.288782 4.852315 3.001792 3.659905 13 C 4.246801 5.769645 2.963824 2.344064 3.191022 14 C 3.316987 4.896827 2.827352 1.407897 1.951855 15 C 4.525036 3.609046 2.354485 2.456258 2.517883 16 C 5.042577 2.343236 3.623844 2.777731 2.479495 17 C 6.331973 1.348976 4.079344 4.160389 3.810078 18 C 7.064116 2.369921 3.618507 5.045655 4.812943 19 C 6.728557 3.629008 2.369994 4.887900 4.849060 20 C 5.541434 4.055748 1.377246 3.755175 3.872137 21 C 2.802357 5.817209 2.843061 2.389685 2.694925 22 C 1.766731 6.672616 4.150853 2.852218 2.984182 23 C 1.677159 8.417944 6.559731 4.407520 4.361084 24 C 2.557300 8.559563 6.029051 4.879378 4.869683 25 C 3.983310 9.787234 7.035984 6.335609 6.300929 26 C 4.663064 10.853988 8.384125 7.272154 7.203742 27 C 6.038592 12.030589 9.399875 8.609983 8.533376 28 C 6.743139 12.242828 9.258714 9.102423 9.042702 29 C 6.300889 11.314376 8.061875 8.381000 8.349448 30 C 4.997508 10.059012 6.859212 7.001854 6.986907 31 C 8.165200 13.551926 10.503915 10.525429 10.457875 32 H 8.268966 5.377290 5.227387 5.589805 6.057653 33 H 5.025245 5.671850 5.465879 2.678957 3.331987 34 H 4.753658 2.554396 4.517307 2.435638 1.977975 35 H 8.059770 2.575740 4.533462 6.083282 5.788515 36 H 3.747915 6.102769 2.177330 3.367553 3.651680 37 H 2.408133 9.189437 7.623825 5.177867 5.087094 38 H 4.369666 10.880554 8.761941 7.110181 7.027760 39 H 6.720183 12.880160 10.420693 9.387538 9.294466 40 H 7.134676 11.674905 8.199991 9.014101 8.994576 41 H 4.954281 9.395107 5.925417 6.578600 6.595194 42 H 4.882666 6.213346 2.330149 3.293174 4.059355 43 H 3.902630 6.637000 3.885218 2.490479 3.439756 6 7 8 9 10 6 N 0.000000 7 N 2.257922 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962634 6.874953 6.016683 0.000000 10 N 15.520218 14.280271 13.505413 7.582373 0.000000 11 C 1.357250 1.317073 2.077967 7.940388 15.437991 12 C 1.317794 2.204846 1.343992 6.782938 14.311135 13 C 3.585224 2.425814 1.439054 4.670075 12.093766 14 C 4.258317 3.350026 2.454877 3.766020 11.340363 15 C 4.259569 3.190356 2.854663 4.637030 12.034723 16 C 4.138592 3.715806 3.435927 5.580111 12.900339 17 C 4.757738 4.280014 4.388734 6.621255 13.697437 18 C 5.457491 4.463734 4.867598 6.861679 13.678510 19 C 5.528489 4.018220 4.466477 6.153934 12.905340 20 C 4.937422 3.328033 3.468055 5.040069 12.100904 21 C 5.697756 4.544771 3.747452 2.370651 9.902286 22 C 6.695437 5.791918 4.837191 1.340462 8.877938 23 C 8.453178 7.934117 6.807020 2.298113 7.752105 24 C 8.844049 7.969739 6.991970 1.332973 6.837543 25 C 10.264048 9.270734 8.353172 2.431061 5.370232 26 C 11.271545 10.439831 9.438553 3.704815 4.818500 27 C 12.585883 11.655233 10.702762 4.843902 3.498978 28 C 12.976269 11.827159 10.997063 5.043948 2.586980 29 C 12.118435 10.814773 10.087265 4.204672 3.500451 30 C 10.750633 9.497960 8.738841 2.823651 4.818273 31 C 14.378652 13.174992 12.377697 6.440419 1.158970 32 H 2.146071 2.093158 3.116490 8.865622 16.319893 33 H 2.146574 3.226621 2.126109 6.602089 14.045174 34 H 3.986665 4.119361 3.586160 5.786011 13.125253 35 H 6.247672 5.344621 5.863537 7.795039 14.368777 36 H 6.181830 4.674011 4.144031 2.545967 9.701690 37 H 9.186171 8.838142 7.655734 3.329682 7.685670 38 H 11.130084 10.506459 9.414231 4.059811 5.615685 39 H 13.390257 12.561664 11.559133 5.803111 3.480521 40 H 12.604815 11.152788 10.534831 4.841860 3.482034 41 H 10.143364 8.746493 8.095680 2.463100 5.634267 42 H 4.202054 2.490278 2.046737 4.747699 11.937408 43 H 4.000128 3.234011 2.078046 4.612199 11.872436 11 12 13 14 15 11 C 0.000000 12 C 2.086282 0.000000 13 C 3.457748 2.513485 0.000000 14 C 4.249078 3.197974 1.546251 0.000000 15 C 3.983400 3.592287 2.540215 1.555485 0.000000 16 C 4.081494 3.709405 3.552499 2.554295 1.394123 17 C 4.485127 4.662923 4.679174 3.815959 2.384408 18 C 4.847466 5.426273 5.059088 4.341015 2.785911 19 C 4.740135 5.333820 4.410242 3.854815 2.432276 20 C 4.281017 4.464041 3.141099 2.575037 1.390591 21 C 5.592434 4.603828 2.497994 1.472336 2.424765 22 C 6.771369 5.503538 3.564673 2.556194 3.607941 23 C 8.788058 7.187996 5.609599 4.707540 5.825019 24 C 8.969182 7.608650 5.669318 4.773106 5.746877 25 C 10.325573 9.034119 6.989729 6.140868 7.021244 26 C 11.443616 10.009053 8.100774 7.267660 8.222017 27 C 12.702134 11.329477 9.336268 8.525502 9.416631 28 C 12.948817 11.758268 9.598402 8.809873 9.571246 29 C 11.978307 10.947530 8.687309 7.912684 8.567869 30 C 10.639383 9.577701 7.348126 6.542545 7.240239 31 C 14.318595 13.165816 10.970620 10.203241 10.924103 32 H 1.077326 3.125920 4.441330 5.199234 4.727905 33 H 3.142843 1.075934 2.840911 3.309273 3.995941 34 H 4.282062 3.495438 3.790366 2.785377 2.174639 35 H 5.599615 6.359585 6.127675 5.422902 3.867446 36 H 5.843463 5.198234 2.903931 2.186899 2.666404 37 H 9.626474 7.915310 6.516431 5.651026 6.785154 38 H 11.428934 9.850097 8.137193 7.309213 8.354120 39 H 13.575256 12.117605 10.211357 9.408148 10.342817 40 H 12.356621 11.480340 9.142496 8.407977 8.942100 41 H 9.923456 9.026050 6.718903 5.936243 6.510647 42 H 3.739390 3.331367 1.083229 2.176113 2.844003 43 H 4.119886 2.786637 1.087940 2.150471 3.469191 16 17 18 19 20 16 C 0.000000 17 C 1.382803 0.000000 18 C 2.428400 1.391870 0.000000 19 C 2.812684 2.399299 1.384799 0.000000 20 C 2.389011 2.706916 2.354247 1.365957 0.000000 21 C 3.549854 4.677091 4.973851 4.272026 2.990439 22 C 4.495515 5.665736 6.082778 5.489264 4.282207 23 C 6.431368 7.629398 8.224213 7.788706 6.641411 24 C 6.545554 7.634667 7.999185 7.393783 6.290255 25 C 7.850504 8.852321 9.098970 8.430415 7.405521 26 C 8.961464 10.001080 10.342127 9.743952 8.709056 27 C 10.186161 11.163858 11.415305 10.771398 9.793669 28 C 10.427825 11.304372 11.386425 10.646561 9.752158 29 C 9.496775 10.308031 10.275320 9.463275 8.612683 30 C 8.174146 9.041350 9.075311 8.283132 7.363620 31 C 11.786656 12.615984 12.637709 11.876985 11.035598 32 H 4.728800 4.847974 5.041104 5.009801 4.813878 33 H 4.036695 5.143625 6.065279 6.029577 5.070292 34 H 1.079262 2.126925 3.392435 3.890460 3.387732 35 H 3.385321 2.127132 1.086082 2.172484 3.360488 36 H 3.948154 4.854886 4.842586 3.901238 2.687307 37 H 7.287824 8.493568 9.166696 8.800954 7.667052 38 H 8.997073 10.104983 10.583283 10.075652 8.996936 39 H 11.060833 12.063233 12.375257 11.774452 10.784833 40 H 9.916120 10.629941 10.458295 9.580367 8.822614 41 H 7.515864 8.313620 8.234127 7.367845 6.489277 42 H 4.060693 5.004438 5.088553 4.185764 2.943548 43 H 4.396093 5.619599 6.097224 5.469866 4.169226 21 22 23 24 25 21 C 0.000000 22 C 1.376737 0.000000 23 C 3.775633 2.414070 0.000000 24 C 3.515692 2.218250 1.403637 0.000000 25 C 4.792685 3.598276 2.551547 1.467571 0.000000 26 C 6.004617 4.716340 3.012270 2.499876 1.397106 27 C 7.200817 5.971420 4.393743 3.765391 2.413277 28 C 7.394618 6.315402 5.204217 4.250602 2.783253 29 C 6.455560 5.537746 4.960497 3.745543 2.413854 30 C 5.092606 4.157349 3.788985 2.470716 1.398110 31 C 8.773205 7.727934 6.606857 5.678587 4.211262 32 H 6.503086 7.732761 9.809182 9.939450 11.272841 33 H 4.632532 5.289435 6.666861 7.264653 8.713625 34 H 3.879112 4.601008 6.241880 6.585176 7.952829 35 H 6.011010 7.081486 9.174076 8.918370 9.959819 36 H 1.080699 2.083211 4.441929 3.854533 4.912562 37 H 4.818944 3.473449 1.077468 2.232314 2.933760 38 H 6.183745 4.827179 2.704208 2.736350 2.159499 39 H 8.131836 6.856079 5.044673 4.638498 3.393210 40 H 6.936901 6.178996 5.902884 4.610722 3.394509 41 H 4.465791 3.771258 4.061729 2.659482 2.142593 42 H 2.684315 3.864638 6.049650 5.868206 7.063523 43 H 2.812424 3.524559 5.229198 5.430195 6.751910 26 27 28 29 30 26 C 0.000000 27 C 1.382360 0.000000 28 C 2.403211 1.397343 0.000000 29 C 2.786115 2.424215 1.398224 0.000000 30 C 2.413113 2.784961 2.402382 1.381200 0.000000 31 C 3.707844 2.444836 1.428010 2.446447 3.707586 32 H 12.424571 13.664135 13.857920 12.841260 11.518834 33 H 9.575480 10.926041 11.472144 10.771047 9.400146 34 H 8.948444 10.227689 10.609160 9.791507 8.449811 35 H 11.199341 12.228743 12.148619 11.020918 9.873606 36 H 6.234683 7.305140 7.293883 6.206558 4.909642 37 H 2.874486 4.204790 5.250169 5.291772 4.306119 38 H 1.080120 2.124057 3.375539 3.866144 3.399108 39 H 2.140960 1.079802 2.151378 3.401802 3.864746 40 H 3.866078 3.401564 2.151899 1.079983 2.140994 41 H 3.387608 3.864545 3.385280 2.139483 1.079660 42 H 8.258590 9.408612 9.522546 8.511964 7.226614 43 H 7.749891 9.003973 9.370464 8.569949 7.244545 31 32 33 34 35 31 C 0.000000 32 H 15.211851 0.000000 33 H 12.891760 4.154584 0.000000 34 H 11.994374 5.009246 3.572447 0.000000 35 H 13.357971 5.625873 7.020547 4.248604 0.000000 36 H 8.610221 6.654217 5.401495 4.512086 5.828783 37 H 6.580213 10.665089 7.288933 6.989907 10.101741 38 H 4.566886 12.443476 9.311639 8.855312 11.467388 39 H 2.665424 14.557945 11.648530 11.034201 13.189883 40 H 2.667064 13.166111 11.391242 10.310475 11.147215 41 H 4.582932 10.755347 8.958957 7.905276 9.018776 42 H 10.845775 4.578948 3.826626 4.525641 6.122035 43 H 10.746572 5.144490 2.779324 4.438786 7.172777 36 37 38 39 40 36 H 0.000000 37 H 5.516486 0.000000 38 H 6.585509 2.201685 0.000000 39 H 8.302029 4.644868 2.446120 0.000000 40 H 6.531090 6.313425 4.946073 4.292226 0.000000 41 H 4.104148 4.788375 4.288635 4.944344 2.472204 42 H 2.671383 7.018144 8.423961 10.335743 8.854416 43 H 3.371678 6.047992 7.697800 9.818451 9.106141 41 42 43 41 H 0.000000 42 H 6.495069 0.000000 43 H 6.738082 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356105 0.0584194 0.0556182 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0327983746 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.9976075660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000066 0.000012 0.000014 Rot= 1.000000 0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2003 739. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002073 0.000002277 -0.000004414 2 9 -0.000002566 0.000003342 0.000001209 3 9 -0.000001358 -0.000001009 -0.000001434 4 8 0.000001397 0.000006110 0.000001268 5 1 -0.000004281 0.000000230 -0.000001752 6 7 -0.000002685 -0.000000885 0.000001129 7 7 -0.000000789 0.000004134 0.000000961 8 7 0.000001960 0.000003043 -0.000000035 9 7 -0.000000775 0.000001993 0.000005716 10 7 0.000003614 -0.000001634 -0.000000356 11 6 -0.000003504 -0.000005820 0.000002675 12 6 -0.000003173 -0.000002689 -0.000005101 13 6 0.000002525 0.000002159 -0.000004863 14 6 -0.000003147 -0.000010701 -0.000000487 15 6 -0.000004566 0.000007225 -0.000002796 16 6 -0.000001615 -0.000003168 0.000002528 17 6 0.000001775 0.000001722 0.000003427 18 6 -0.000001545 0.000002938 -0.000001260 19 6 -0.000002352 0.000001254 -0.000002518 20 6 0.000005813 -0.000000709 0.000006719 21 6 0.000001472 0.000004162 0.000001504 22 6 -0.000001055 -0.000006512 -0.000005241 23 6 -0.000003662 -0.000002842 0.000005362 24 6 0.000002952 0.000001441 -0.000005596 25 6 0.000001232 -0.000001529 0.000000222 26 6 -0.000000530 0.000000593 0.000004111 27 6 0.000002570 -0.000002767 -0.000003246 28 6 0.000001834 0.000000486 0.000001057 29 6 0.000003110 -0.000002725 -0.000000227 30 6 0.000001298 0.000002463 0.000002161 31 6 0.000003555 0.000000673 0.000002145 32 1 -0.000001616 0.000000024 0.000000008 33 1 -0.000001501 -0.000001299 -0.000002541 34 1 -0.000002223 0.000001447 -0.000003063 35 1 0.000000780 0.000003781 0.000001537 36 1 0.000001866 -0.000000648 0.000000645 37 1 -0.000000882 0.000000158 -0.000000638 38 1 0.000000174 -0.000000752 -0.000000336 39 1 0.000001268 -0.000000929 0.000000650 40 1 0.000003233 0.000000185 0.000001329 41 1 0.000002269 -0.000000638 0.000000745 42 1 -0.000001228 -0.000001570 0.000000244 43 1 -0.000001719 -0.000003015 -0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010701 RMS 0.000002873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005614 RMS 0.000001290 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -4.42D-09 DEPred=-3.27D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 8.08D-04 DXMaxT set to 1.55D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00094 0.00365 0.00546 0.00619 0.01156 Eigenvalues --- 0.01191 0.01444 0.01565 0.01618 0.01839 Eigenvalues --- 0.01859 0.01911 0.01981 0.02074 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02223 0.02225 Eigenvalues --- 0.02228 0.02232 0.02253 0.02258 0.02269 Eigenvalues --- 0.02322 0.02339 0.02358 0.02483 0.02512 Eigenvalues --- 0.02566 0.02605 0.03584 0.04681 0.05376 Eigenvalues --- 0.05534 0.06110 0.06470 0.06905 0.07395 Eigenvalues --- 0.07910 0.08378 0.09303 0.12013 0.12759 Eigenvalues --- 0.15573 0.15882 0.15947 0.15975 0.16000 Eigenvalues --- 0.16002 0.16009 0.16017 0.16045 0.16095 Eigenvalues --- 0.16201 0.16528 0.19864 0.21979 0.22057 Eigenvalues --- 0.22695 0.23001 0.23380 0.23695 0.23828 Eigenvalues --- 0.24035 0.24072 0.24556 0.24951 0.24994 Eigenvalues --- 0.25094 0.25280 0.25792 0.25879 0.26545 Eigenvalues --- 0.28227 0.28440 0.32913 0.34094 0.34903 Eigenvalues --- 0.35142 0.35448 0.35516 0.35783 0.35813 Eigenvalues --- 0.35878 0.35936 0.35951 0.36078 0.36227 Eigenvalues --- 0.36332 0.36482 0.37052 0.38912 0.40436 Eigenvalues --- 0.41207 0.41581 0.42237 0.42630 0.42961 Eigenvalues --- 0.44194 0.45365 0.46084 0.46255 0.46802 Eigenvalues --- 0.47052 0.47263 0.47448 0.48677 0.50044 Eigenvalues --- 0.50266 0.52088 0.52288 0.52538 0.53705 Eigenvalues --- 0.54218 0.54746 0.55975 0.56490 0.57766 Eigenvalues --- 0.61091 0.71759 1.28938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.16733586D-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: 1.40010 -0.40010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016503 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 3.33864 -0.00000 -0.00001 -0.00001 -0.00002 3.33862 R2 3.16937 0.00000 0.00000 0.00001 0.00001 3.16938 R3 2.54919 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60262 -0.00000 -0.00001 -0.00001 -0.00002 2.60260 R5 1.82363 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66054 -0.00001 -0.00001 -0.00001 -0.00002 2.66052 R7 2.56483 -0.00000 -0.00000 -0.00000 -0.00000 2.56483 R8 2.49027 -0.00001 0.00000 -0.00000 -0.00000 2.49027 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53978 0.00000 -0.00000 0.00000 0.00000 2.53978 R12 2.71942 -0.00000 0.00000 -0.00001 -0.00001 2.71941 R13 2.53311 0.00000 0.00000 0.00001 0.00001 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 -0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92199 0.00000 0.00000 0.00001 0.00001 2.92200 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93944 0.00000 0.00000 0.00001 0.00002 2.93946 R22 2.78231 0.00000 -0.00001 0.00000 -0.00001 2.78231 R23 2.63451 0.00000 0.00000 0.00000 0.00001 2.63452 R24 2.62784 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 -0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 0.00000 2.03951 R27 2.63025 0.00000 -0.00000 0.00000 -0.00000 2.63025 R28 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58128 0.00000 0.00001 0.00000 0.00001 2.58129 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04223 -0.00000 0.00000 -0.00000 0.00000 2.04223 R33 2.65249 0.00000 0.00000 -0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77331 0.00000 -0.00000 0.00001 0.00000 2.77331 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64205 R38 2.61228 -0.00000 -0.00000 -0.00000 -0.00001 2.61228 R39 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R40 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90693 -0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 -0.00000 0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 -0.00000 -0.00001 -0.00001 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00001 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 0.00000 2.10712 A7 2.25351 -0.00000 -0.00001 -0.00001 -0.00002 2.25349 A8 1.95727 -0.00000 -0.00001 0.00000 -0.00001 1.95726 A9 2.01036 0.00000 0.00000 0.00001 0.00001 2.01037 A10 2.15089 -0.00000 -0.00000 0.00000 -0.00000 2.15088 A11 2.12191 -0.00000 0.00000 -0.00001 -0.00001 2.12191 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21966 -0.00000 -0.00000 -0.00000 -0.00001 2.21965 A14 2.13904 0.00000 0.00000 0.00001 0.00001 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87871 0.00000 0.00001 0.00001 0.00002 1.87873 A17 1.91743 -0.00000 -0.00001 -0.00000 -0.00001 1.91742 A18 1.92796 -0.00000 0.00001 -0.00001 -0.00000 1.92796 A19 1.88819 -0.00000 -0.00000 -0.00001 -0.00001 1.88818 A20 1.92176 0.00000 -0.00000 0.00001 0.00001 1.92177 A21 1.83133 0.00000 0.00001 0.00000 0.00001 1.83135 A22 1.95249 -0.00000 0.00000 0.00000 0.00000 1.95250 A23 1.95675 0.00000 0.00001 0.00001 0.00001 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00001 1.91921 A25 1.94901 -0.00000 -0.00001 -0.00001 -0.00001 1.94900 A26 1.85679 -0.00000 -0.00002 -0.00001 -0.00002 1.85677 A27 2.09247 -0.00000 0.00000 -0.00001 -0.00000 2.09247 A28 2.12523 -0.00000 -0.00000 -0.00000 -0.00000 2.12523 A29 2.06234 0.00000 0.00000 0.00001 0.00001 2.06235 A30 2.06525 -0.00000 -0.00000 -0.00001 -0.00001 2.06524 A31 2.13953 0.00000 0.00002 0.00001 0.00003 2.13956 A32 2.07686 -0.00000 -0.00001 -0.00001 -0.00002 2.07684 A33 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 -0.00000 -0.00001 -0.00001 2.08883 A35 2.13170 0.00000 0.00000 0.00001 0.00001 2.13171 A36 2.08669 -0.00000 -0.00000 -0.00000 -0.00001 2.08668 A37 2.05516 0.00000 0.00000 0.00001 0.00001 2.05517 A38 2.14049 -0.00000 -0.00000 -0.00000 -0.00001 2.14048 A39 2.05437 0.00000 0.00000 0.00001 0.00001 2.05438 A40 2.03446 0.00000 0.00000 0.00001 0.00001 2.03447 A41 2.08612 0.00000 0.00000 -0.00000 0.00000 2.08612 A42 2.16168 -0.00000 -0.00000 -0.00001 -0.00001 2.16167 A43 2.22623 -0.00000 -0.00000 -0.00000 -0.00001 2.22623 A44 2.04278 0.00000 0.00001 0.00000 0.00001 2.04279 A45 2.01414 0.00000 -0.00000 0.00000 -0.00000 2.01414 A46 1.96821 0.00000 0.00001 -0.00000 0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00001 2.19331 A48 2.12033 -0.00000 -0.00001 -0.00000 -0.00001 2.12032 A49 1.95316 -0.00000 -0.00000 -0.00001 -0.00001 1.95315 A50 2.10023 0.00000 0.00000 -0.00000 0.00000 2.10023 A51 2.22978 0.00000 0.00000 0.00001 0.00001 2.22979 A52 1.99327 0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 -0.00000 -0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 0.00000 -0.00000 0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 -0.00000 0.00000 2.07875 A57 2.08355 -0.00000 0.00000 -0.00000 -0.00000 2.08355 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10816 -0.00000 -0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 -0.00000 0.00000 -0.00000 2.08852 A62 2.09987 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 -0.00000 -0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 -0.00000 0.00000 -0.00000 2.09271 A67 2.08767 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 -0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 -0.00000 0.00000 -0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 0.00000 2.07948 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00001 -0.00000 3.14194 A74 3.14127 -0.00000 0.00001 -0.00001 -0.00000 3.14127 D1 -0.00587 0.00000 0.00001 0.00001 0.00002 -0.00585 D2 3.08062 0.00000 0.00002 0.00000 0.00002 3.08064 D3 0.00219 -0.00000 -0.00000 -0.00000 -0.00001 0.00218 D4 3.13770 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-0.00006 -0.00007 -0.00012 -2.44051 D23 -1.24436 -0.00000 -0.00001 -0.00000 -0.00001 -1.24438 D24 2.93129 0.00000 -0.00002 -0.00000 -0.00002 2.93126 D25 0.83866 -0.00000 -0.00002 -0.00002 -0.00003 0.83863 D26 0.00804 -0.00000 -0.00001 -0.00001 -0.00002 0.00802 D27 -3.08106 -0.00000 -0.00002 -0.00001 -0.00003 -3.08109 D28 -0.00644 0.00000 0.00000 0.00001 0.00001 -0.00643 D29 -3.13881 0.00000 0.00001 0.00001 0.00002 -3.13879 D30 1.21153 -0.00000 0.00001 0.00002 0.00004 1.21156 D31 -0.89095 -0.00000 0.00000 0.00002 0.00002 -0.89093 D32 -2.94797 0.00000 0.00002 0.00003 0.00005 -2.94792 D33 -2.99370 0.00000 0.00002 0.00003 0.00006 -2.99365 D34 1.18701 0.00000 0.00001 0.00003 0.00004 1.18705 D35 -0.87002 0.00000 0.00003 0.00004 0.00007 -0.86994 D36 -0.88906 0.00000 0.00002 0.00003 0.00006 -0.88901 D37 -2.99154 0.00000 0.00001 0.00003 0.00004 -2.99150 D38 1.23462 0.00000 0.00003 0.00004 0.00007 1.23469 D39 -0.06885 -0.00000 0.00001 0.00000 0.00001 -0.06884 D40 -3.12383 -0.00000 -0.00001 0.00001 0.00000 -3.12383 D41 1.95878 0.00000 0.00002 0.00001 0.00003 1.95881 D42 -1.09620 0.00000 0.00001 0.00002 0.00002 -1.09618 D43 -2.21107 -0.00000 0.00001 -0.00000 0.00001 -2.21107 D44 1.01713 -0.00000 -0.00001 0.00001 -0.00000 1.01713 D45 0.10598 -0.00000 -0.00007 -0.00005 -0.00012 0.10586 D46 -3.02615 -0.00000 -0.00006 -0.00003 -0.00009 -3.02624 D47 -1.94354 -0.00000 -0.00009 -0.00005 -0.00014 -1.94368 D48 1.20751 -0.00000 -0.00007 -0.00004 -0.00011 1.20740 D49 2.24552 -0.00000 -0.00008 -0.00004 -0.00012 2.24540 D50 -0.88661 -0.00000 -0.00007 -0.00003 -0.00010 -0.88670 D51 -3.08659 0.00000 -0.00002 0.00001 -0.00002 -3.08660 D52 -0.00540 -0.00000 -0.00003 -0.00002 -0.00004 -0.00544 D53 -0.02851 -0.00000 -0.00001 -0.00000 -0.00001 -0.02852 D54 3.05268 -0.00000 -0.00001 -0.00002 -0.00003 3.05264 D55 0.03973 -0.00000 0.00004 -0.00002 0.00002 0.03975 D56 3.13474 -0.00000 0.00004 -0.00002 0.00002 3.13476 D57 -3.01669 -0.00000 0.00002 -0.00001 0.00001 -3.01668 D58 0.07831 -0.00000 0.00002 -0.00001 0.00002 0.07833 D59 3.13600 0.00000 -0.00001 0.00001 -0.00000 3.13600 D60 -0.05173 0.00000 -0.00001 0.00001 -0.00000 -0.05173 D61 0.05259 0.00000 -0.00001 0.00003 0.00002 0.05261 D62 -3.13514 0.00000 -0.00001 0.00003 0.00002 -3.13512 D63 -3.10149 -0.00000 0.00001 -0.00001 0.00000 -3.10149 D64 0.08318 -0.00000 0.00002 -0.00001 0.00001 0.08319 D65 0.08693 -0.00000 0.00002 -0.00001 0.00001 0.08694 D66 -3.01158 -0.00000 0.00003 -0.00001 0.00001 -3.01157 D67 -0.03820 0.00000 0.00000 0.00000 0.00000 -0.03820 D68 3.05812 0.00000 -0.00001 0.00001 -0.00000 3.05812 D69 3.04964 0.00000 -0.00002 0.00001 -0.00001 3.04963 D70 -0.04406 0.00000 -0.00002 0.00001 -0.00001 -0.04408 D71 0.08580 0.00000 0.00001 0.00004 0.00005 0.08585 D72 -3.11538 0.00000 0.00002 0.00003 0.00006 -3.11533 D73 -3.06512 0.00000 -0.00000 0.00003 0.00002 -3.06510 D74 0.01688 0.00000 0.00001 0.00002 0.00003 0.01691 D75 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00189 D76 3.13372 0.00000 -0.00000 -0.00000 -0.00000 3.13371 D77 -3.13306 0.00000 0.00001 -0.00002 -0.00001 -3.13308 D78 -0.00124 -0.00000 0.00000 -0.00002 -0.00002 -0.00125 D79 -3.08812 -0.00000 0.00007 -0.00015 -0.00008 -3.08821 D80 0.05452 -0.00000 0.00007 -0.00014 -0.00007 0.05445 D81 0.06379 -0.00000 0.00007 -0.00015 -0.00008 0.06372 D82 -3.07675 0.00000 0.00007 -0.00014 -0.00007 -3.07682 D83 -3.13846 0.00000 0.00000 0.00000 0.00001 -3.13846 D84 0.00769 0.00000 0.00001 -0.00001 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13496 -0.00000 0.00001 -0.00001 -0.00001 -3.13496 D87 3.13863 -0.00000 -0.00000 -0.00000 -0.00001 3.13863 D88 -0.00154 -0.00000 -0.00000 -0.00001 -0.00001 -0.00154 D89 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D90 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14108 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D93 3.13649 0.00000 -0.00000 0.00001 0.00001 3.13649 D94 -0.00384 0.00000 -0.00000 0.00001 0.00001 -0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13937 -0.00000 -0.00000 0.00000 0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000746 0.000006 NO RMS Displacement 0.000165 0.000004 NO Predicted change in Energy=-1.293802D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233301 5.344306 7.762064 2 9 0 -0.192772 7.364536 1.408741 3 9 0 2.988611 10.101248 4.849799 4 8 0 2.753252 5.899690 5.089443 5 1 0 1.810160 5.708271 5.017230 6 7 0 4.879580 6.223214 1.535658 7 7 0 4.822846 8.231649 2.565804 8 7 0 4.702732 7.230403 3.465443 9 7 0 1.899153 7.717131 8.766751 10 7 0 -0.128972 9.168660 15.927212 11 6 0 4.929885 7.575324 1.428938 12 6 0 4.726987 6.045076 2.832410 13 6 0 4.435436 7.514583 4.850601 14 6 0 2.939349 7.292766 5.172203 15 6 0 2.056305 8.057334 4.144959 16 6 0 1.276525 7.346216 3.234001 17 6 0 0.555198 8.056972 2.292377 18 6 0 0.538576 9.448531 2.268159 19 6 0 1.343664 10.156677 3.144530 20 6 0 2.093861 9.443102 4.035524 21 6 0 2.584438 7.821471 6.499709 22 6 0 2.229431 7.105354 7.620672 23 6 0 1.796149 5.502944 9.373467 24 6 0 1.660145 6.848505 9.749188 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084759 6.438182 12.147096 27 6 0 0.722497 6.908537 13.395473 28 6 0 0.550665 8.280949 13.594289 29 6 0 0.744774 9.175764 12.537570 30 6 0 1.106463 8.695412 11.294125 31 6 0 0.175665 8.770771 14.882180 32 1 0 5.055580 8.089301 0.490503 33 1 0 4.634105 5.108344 3.353506 34 1 0 1.258229 6.267580 3.202088 35 1 0 -0.146293 9.934214 1.579218 36 1 0 2.591912 8.895552 6.618890 37 1 0 1.648503 4.628798 9.985844 38 1 0 1.218019 5.374857 12.012039 39 1 0 0.573597 6.221119 14.214777 40 1 0 0.611091 10.235615 12.696352 41 1 0 1.258163 9.376596 10.470329 42 1 0 4.713416 8.545374 5.033850 43 1 0 5.020800 6.851106 5.483660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094496 0.000000 3 F 5.628524 5.426939 0.000000 4 O 2.778795 4.936841 4.214963 0.000000 5 H 2.801006 4.447037 4.551376 0.965027 0.000000 6 N 6.822273 5.200720 5.440445 4.153953 4.669887 7 N 6.484105 5.219876 3.475119 4.011235 4.631760 8 N 5.302491 5.311683 3.618896 2.865074 3.618273 9 N 2.598336 7.657727 4.713114 4.189889 4.254685 10 N 9.320711 14.630274 11.545480 11.681208 11.608713 11 C 7.235848 5.127032 4.674519 4.576547 5.108269 12 C 5.568756 5.288840 4.852251 3.001828 3.659885 13 C 4.246895 5.769682 2.963805 2.344071 3.191019 14 C 3.316984 4.896834 2.827356 1.407886 1.951848 15 C 4.524964 3.609045 2.354481 2.456260 2.517845 16 C 5.042461 2.343234 3.623844 2.777737 2.479422 17 C 6.331829 1.348977 4.079335 4.160395 3.810006 18 C 7.063975 2.369918 3.618504 5.045662 4.812885 19 C 6.728446 3.629002 2.369992 4.887900 4.849014 20 C 5.541360 4.055751 1.377236 3.755172 3.872105 21 C 2.802353 5.817185 2.843052 2.389684 2.694970 22 C 1.766719 6.672505 4.150840 2.852216 2.984215 23 C 1.677166 8.417730 6.559721 4.407529 4.361095 24 C 2.557299 8.559359 6.029027 4.879380 4.869708 25 C 3.983312 9.786999 7.035954 6.335613 6.300956 26 C 4.663069 10.853685 8.384107 7.272160 7.203746 27 C 6.038595 12.030269 9.399852 8.609986 8.533381 28 C 6.743143 12.242552 9.258681 9.102427 9.042728 29 C 6.300892 11.314167 8.061833 8.381005 8.349495 30 C 4.997512 10.058830 6.859169 7.001861 6.986960 31 C 8.165205 13.551634 10.503880 10.525434 10.457902 32 H 8.268969 5.377141 5.227212 5.589755 6.057500 33 H 5.025428 5.671971 5.465861 2.679051 3.332050 34 H 4.753586 2.554371 4.517320 2.435681 1.977927 35 H 8.059610 2.575747 4.533456 6.083291 5.788457 36 H 3.747906 6.102797 2.177328 3.367556 3.651741 37 H 2.408140 9.189192 7.623816 5.177874 5.087093 38 H 4.369669 10.880214 8.761932 7.110184 7.027741 39 H 6.720187 12.879801 10.420677 9.387541 9.294459 40 H 7.134680 11.674735 8.199942 9.014109 8.994639 41 H 4.954286 9.394997 5.925363 6.578609 6.595271 42 H 4.882720 6.213411 2.330144 3.293172 4.059350 43 H 3.902784 6.637010 3.885228 2.490457 3.439743 6 7 8 9 10 6 N 0.000000 7 N 2.257926 0.000000 8 N 2.183981 1.351396 0.000000 9 N 7.962628 6.874915 6.016713 0.000000 10 N 15.520247 14.280256 13.505476 7.582376 0.000000 11 C 1.357248 1.317074 2.077961 7.940337 15.437963 12 C 1.317794 2.204851 1.343993 6.782980 14.311218 13 C 3.585212 2.425813 1.439052 4.670117 12.093845 14 C 4.258274 3.349982 2.454880 3.766015 11.340361 15 C 4.259499 3.190277 2.854669 4.636960 12.034615 16 C 4.138540 3.715760 3.435967 5.580015 12.900167 17 C 4.757686 4.279964 4.388774 6.621119 13.697177 18 C 5.457430 4.463671 4.867625 6.861531 13.678218 19 C 5.528409 4.018129 4.466475 6.153805 12.905107 20 C 4.937331 3.327921 3.468031 5.039980 12.100766 21 C 5.697711 4.544703 3.747440 2.370650 9.902288 22 C 6.695436 5.791894 4.837229 1.340467 8.877944 23 C 8.453258 7.934167 6.807135 2.298117 7.752106 24 C 8.844083 7.969740 6.992040 1.332973 6.837547 25 C 10.264081 9.270730 8.353240 2.431061 5.370233 26 C 11.271623 10.439874 9.438668 3.704818 4.818498 27 C 12.585953 11.655265 10.702867 4.843904 3.498980 28 C 12.976299 11.827148 10.997128 5.043950 2.586980 29 C 12.118426 10.814719 10.087287 4.204673 3.500450 30 C 10.750621 9.497904 8.738860 2.823652 4.818273 31 C 14.378682 13.174979 12.377761 6.440422 1.158970 32 H 2.146068 2.093156 3.116484 8.865541 16.319821 33 H 2.146570 3.226628 2.126117 6.602194 14.045325 34 H 3.986620 4.119334 3.586221 5.785970 13.125142 35 H 6.247625 5.344569 5.863572 7.794866 14.368413 36 H 6.181753 4.673900 4.143973 2.545957 9.701683 37 H 9.186276 8.838212 7.655867 3.329687 7.685676 38 H 11.130197 10.506540 9.414381 4.059813 5.615684 39 H 13.390353 12.561724 11.559264 5.803114 3.480522 40 H 12.604779 11.152702 10.534824 4.841862 3.482031 41 H 10.143314 8.746393 8.095655 2.463101 5.634266 42 H 4.202069 2.490311 2.046745 4.747696 11.937443 43 H 4.000114 3.234033 2.078036 4.612306 11.872615 11 12 13 14 15 11 C 0.000000 12 C 2.086279 0.000000 13 C 3.457738 2.513473 0.000000 14 C 4.249012 3.197970 1.546255 0.000000 15 C 3.983286 3.592285 2.540232 1.555494 0.000000 16 C 4.081395 3.709438 3.552529 2.554304 1.394127 17 C 4.485020 4.662959 4.679204 3.815965 2.384404 18 C 4.847349 5.426294 5.059118 4.341026 2.785912 19 C 4.740002 5.333812 4.410260 3.854822 2.432273 20 C 4.280878 4.464013 3.141101 2.575041 1.390590 21 C 5.592355 4.603823 2.497986 1.472333 2.424748 22 C 6.771329 5.503584 3.564719 2.556190 3.607883 23 C 8.788094 7.188125 5.609710 4.707546 5.824936 24 C 8.969171 7.608734 5.669396 4.773104 5.746789 25 C 10.325556 9.034204 6.989807 6.140865 7.021148 26 C 11.443645 10.009183 8.100896 7.267665 8.221907 27 C 12.702152 11.329599 9.336382 8.525504 9.416516 28 C 12.948793 11.758352 9.598481 8.809872 9.571143 29 C 11.978242 10.947574 8.687348 7.912678 8.567784 30 C 10.639318 9.577740 7.348158 6.542539 7.240160 31 C 14.318569 13.165900 10.970699 10.203240 10.923997 32 H 1.077326 3.125916 4.441321 5.199155 4.727761 33 H 3.142839 1.075935 2.840906 3.309314 3.995997 34 H 4.281976 3.495490 3.790416 2.785413 2.174661 35 H 5.599512 6.359618 6.127708 5.422912 3.867446 36 H 5.843349 5.198191 2.903877 2.186902 2.666425 37 H 9.626533 7.915462 6.516554 5.651031 6.785065 38 H 11.428999 9.850261 8.137345 7.309220 8.354002 39 H 13.575301 12.117752 10.211495 9.408153 10.342695 40 H 12.356527 11.480356 9.142507 8.407970 8.942029 41 H 9.923350 9.026050 6.718891 5.936234 6.510590 42 H 3.739418 3.331368 1.083228 2.176116 2.844038 43 H 4.119894 2.786600 1.087941 2.150466 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428405 1.391870 0.000000 19 C 2.812686 2.399293 1.384797 0.000000 20 C 2.389018 2.706917 2.354255 1.365962 0.000000 21 C 3.549838 4.677063 4.973820 4.271994 2.990412 22 C 4.495434 5.665629 6.082669 5.489171 4.282141 23 C 6.431228 7.629210 8.224022 7.788557 6.641319 24 C 6.545421 7.634482 7.998990 7.393623 6.290151 25 C 7.850358 8.852111 9.098743 8.430229 7.405403 26 C 8.961281 10.000820 10.341852 9.743738 8.708928 27 C 10.185971 11.163584 11.415012 10.771169 9.793534 28 C 10.427663 11.304131 11.386158 10.646345 9.752028 29 C 9.496652 10.307842 10.275102 9.463090 8.612567 30 C 8.174035 9.041182 9.075117 8.282962 7.363511 31 C 11.786489 12.615731 12.637428 11.876758 11.035464 32 H 4.728659 4.847807 5.040921 5.009612 4.813702 33 H 4.036793 5.143722 6.065357 6.029621 5.070317 34 H 1.079263 2.126911 3.392429 3.890461 3.387748 35 H 3.385329 2.127140 1.086082 2.172478 3.360493 36 H 3.948185 4.854909 4.842606 3.901248 2.687313 37 H 7.287668 8.493358 9.166484 8.800793 7.666954 38 H 8.996867 10.104696 10.582989 10.075430 8.996805 39 H 11.060623 12.062931 12.374938 11.774208 10.784691 40 H 9.916023 10.629784 10.458105 9.580198 8.822507 41 H 7.515798 8.313511 8.233989 7.367711 6.489186 42 H 4.060746 5.004497 5.088617 4.185816 2.943577 43 H 4.396100 5.619608 6.097244 5.469886 4.169234 21 22 23 24 25 21 C 0.000000 22 C 1.376739 0.000000 23 C 3.775639 2.414071 0.000000 24 C 3.515692 2.218251 1.403638 0.000000 25 C 4.792685 3.598278 2.551548 1.467573 0.000000 26 C 6.004623 4.716344 3.012269 2.499880 1.397108 27 C 7.200821 5.971424 4.393740 3.765393 2.413279 28 C 7.394620 6.315408 5.204218 4.250605 2.783254 29 C 6.455559 5.537752 4.960499 3.745547 2.413853 30 C 5.092603 4.157355 3.788991 2.470721 1.398110 31 C 8.773208 7.727940 6.606859 5.678591 4.211264 32 H 6.502986 7.732695 9.809188 9.939406 11.272788 33 H 4.632579 5.289538 6.667056 7.264802 8.713775 34 H 3.879138 4.600976 6.241789 6.585098 7.952741 35 H 6.010974 7.081361 9.173851 8.918140 9.959545 36 H 1.080699 2.083211 4.441928 3.854524 4.912552 37 H 4.818949 3.473449 1.077468 2.232318 2.933767 38 H 6.183752 4.827181 2.704201 2.736350 2.159499 39 H 8.131843 6.856083 5.044670 4.638501 3.393213 40 H 6.936899 6.179003 5.902890 4.610727 3.394509 41 H 4.465785 3.771266 4.061738 2.659488 2.142594 42 H 2.684274 3.864646 6.049719 5.868239 7.063556 43 H 2.812441 3.524657 5.229389 5.430353 6.752075 26 27 28 29 30 26 C 0.000000 27 C 1.382357 0.000000 28 C 2.403209 1.397343 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784962 2.402383 1.381200 0.000000 31 C 3.707844 2.444839 1.428011 2.446446 3.707587 32 H 12.424563 13.664115 13.857856 12.841156 11.518730 33 H 9.575675 10.926229 11.472295 10.771158 9.400253 34 H 8.948316 10.227557 10.609059 9.791445 8.449761 35 H 11.199008 12.228384 12.148290 11.020650 9.873371 36 H 6.234680 7.305136 7.293875 6.206546 4.909627 37 H 2.874489 4.204791 5.250174 5.291780 4.306130 38 H 1.080121 2.124055 3.375537 3.866141 3.399108 39 H 2.140959 1.079803 2.151378 3.401801 3.864748 40 H 3.866075 3.401562 2.151897 1.079984 2.140995 41 H 3.387608 3.864546 3.385280 2.139483 1.079660 42 H 8.258673 9.408687 9.522580 8.511952 7.226594 43 H 7.750116 9.004192 9.370638 8.570069 7.244653 31 32 33 34 35 31 C 0.000000 32 H 15.211783 0.000000 33 H 12.891912 4.154579 0.000000 34 H 11.994267 5.009115 3.572575 0.000000 35 H 13.357621 5.625698 7.020635 4.248600 0.000000 36 H 8.610213 6.654084 5.401503 4.512149 5.828798 37 H 6.580220 10.665119 7.289149 6.989797 10.101490 38 H 4.566886 12.443507 9.311867 8.855156 11.467032 39 H 2.665427 14.557952 11.648743 11.034047 13.189491 40 H 2.667060 13.165975 11.391327 10.310438 11.146979 41 H 4.582931 10.755204 8.959025 7.905271 9.018608 42 H 10.845810 4.578982 3.826620 4.525706 6.122102 43 H 10.746750 5.144507 2.779264 4.438807 7.172800 36 37 38 39 40 36 H 0.000000 37 H 5.516484 0.000000 38 H 6.585509 2.201677 0.000000 39 H 8.302029 4.644866 2.446119 0.000000 40 H 6.531077 6.313436 4.946071 4.292225 0.000000 41 H 4.104128 4.788390 4.288636 4.944346 2.472204 42 H 2.671284 7.018227 8.424078 10.335844 8.854373 43 H 3.371647 6.048198 7.698063 9.818701 9.106226 41 42 43 41 H 0.000000 42 H 6.494998 0.000000 43 H 6.738130 1.779707 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356089 0.0584200 0.0556191 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0396016446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0044107176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000144 -0.000088 0.000059 Rot= 1.000000 0.000002 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2674 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3158 1082. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000325 -0.000001046 -0.000001570 2 9 -0.000002060 0.000003207 0.000001487 3 9 0.000001353 0.000001019 0.000000525 4 8 -0.000002161 0.000001695 -0.000000121 5 1 -0.000001744 0.000000410 -0.000001032 6 7 -0.000002185 -0.000001357 0.000001144 7 7 -0.000002428 0.000000419 -0.000000581 8 7 0.000000937 0.000001606 0.000001914 9 7 -0.000000095 -0.000000516 0.000002427 10 7 0.000003184 -0.000000885 0.000001218 11 6 -0.000001415 -0.000001962 0.000000416 12 6 -0.000003947 -0.000001735 -0.000005744 13 6 0.000001544 -0.000000254 -0.000003181 14 6 0.000000319 -0.000002483 -0.000001999 15 6 -0.000002579 0.000003135 -0.000001454 16 6 -0.000001260 0.000000213 0.000001679 17 6 -0.000000368 0.000000383 0.000000653 18 6 -0.000000204 0.000004019 0.000000329 19 6 0.000000511 0.000001034 0.000000562 20 6 -0.000000589 -0.000000893 0.000000859 21 6 -0.000000527 0.000001118 0.000003528 22 6 -0.000000671 -0.000000134 -0.000002329 23 6 -0.000002280 -0.000000290 0.000002104 24 6 0.000001965 0.000000258 -0.000003461 25 6 0.000001043 -0.000001764 0.000000869 26 6 0.000000581 -0.000000195 0.000000896 27 6 0.000001875 -0.000002201 -0.000000721 28 6 0.000001611 0.000000485 0.000001898 29 6 0.000002906 -0.000000894 -0.000000252 30 6 0.000001731 0.000001020 0.000001467 31 6 0.000004197 -0.000000674 0.000000109 32 1 -0.000001668 -0.000000108 -0.000000246 33 1 -0.000002031 -0.000000539 -0.000001735 34 1 -0.000001469 0.000001527 -0.000000606 35 1 0.000000427 0.000002652 0.000001433 36 1 0.000001123 -0.000000858 -0.000000175 37 1 -0.000000771 -0.000000028 -0.000000703 38 1 0.000000127 -0.000000454 -0.000000166 39 1 0.000001319 -0.000000666 0.000000134 40 1 0.000003332 -0.000000390 0.000001140 41 1 0.000002201 -0.000000587 0.000000706 42 1 -0.000000522 -0.000001620 -0.000000373 43 1 -0.000001637 -0.000001668 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005744 RMS 0.000001665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003302 RMS 0.000000597 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.62D-09 DEPred=-1.29D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 4.91D-04 DXMaxT set to 1.55D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00093 0.00347 0.00528 0.00618 0.01125 Eigenvalues --- 0.01171 0.01400 0.01554 0.01613 0.01839 Eigenvalues --- 0.01860 0.01912 0.01950 0.02072 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02200 0.02223 Eigenvalues --- 0.02225 0.02239 0.02253 0.02255 0.02261 Eigenvalues --- 0.02276 0.02350 0.02432 0.02484 0.02512 Eigenvalues --- 0.02592 0.02612 0.03601 0.04602 0.05386 Eigenvalues --- 0.05535 0.06152 0.06425 0.06930 0.07614 Eigenvalues --- 0.07933 0.08360 0.09178 0.12058 0.12765 Eigenvalues --- 0.15614 0.15869 0.15961 0.15974 0.15997 Eigenvalues --- 0.16002 0.16007 0.16030 0.16065 0.16092 Eigenvalues --- 0.16237 0.16582 0.19869 0.21962 0.22059 Eigenvalues --- 0.22546 0.23004 0.23281 0.23633 0.23800 Eigenvalues --- 0.24039 0.24085 0.24616 0.24927 0.24999 Eigenvalues --- 0.25097 0.25337 0.25775 0.25882 0.26670 Eigenvalues --- 0.28263 0.28402 0.32825 0.34144 0.34818 Eigenvalues --- 0.34929 0.35492 0.35516 0.35779 0.35817 Eigenvalues --- 0.35876 0.35917 0.35950 0.36094 0.36225 Eigenvalues --- 0.36328 0.36513 0.36814 0.39073 0.40290 Eigenvalues --- 0.41296 0.41518 0.42286 0.42741 0.42961 Eigenvalues --- 0.43970 0.45327 0.46107 0.46339 0.46973 Eigenvalues --- 0.47009 0.47257 0.47430 0.48720 0.49737 Eigenvalues --- 0.50282 0.52168 0.52513 0.52595 0.54117 Eigenvalues --- 0.54511 0.54825 0.56311 0.56763 0.57684 Eigenvalues --- 0.60682 0.68243 1.29047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.42345377D-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= 9.25545726D-04 Quartic linear search produced a step of 0.19461. Iteration 1 RMS(Cart)= 0.00002494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 -0.00000 0.00000 -0.00000 3.33861 R2 3.16938 0.00000 0.00000 0.00000 0.00001 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 -0.00000 0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66052 -0.00000 -0.00000 -0.00000 -0.00001 2.66051 R7 2.56483 -0.00000 -0.00000 -0.00000 -0.00000 2.56483 R8 2.49027 -0.00000 -0.00000 -0.00000 -0.00000 2.49027 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 0.00000 2.48891 R11 2.53978 0.00000 0.00000 0.00000 0.00000 2.53978 R12 2.71941 -0.00000 -0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 -0.00000 -0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 -0.00000 0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 0.00000 0.00001 2.92200 R19 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93946 0.00000 0.00000 0.00000 0.00000 2.93946 R22 2.78231 0.00000 -0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 0.00000 2.63452 R24 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 -0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63025 0.00000 -0.00000 0.00000 0.00000 2.63025 R28 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 -0.00000 -0.00000 -0.00000 2.05240 R30 2.58129 -0.00000 0.00000 -0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 -0.00000 -0.00000 -0.00000 -0.00000 2.03612 R35 2.77331 0.00000 0.00000 0.00000 0.00000 2.77331 R36 2.64015 0.00000 0.00000 -0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 0.00000 2.04053 R42 2.64226 0.00000 -0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 -0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 -0.00000 -0.00000 -0.00000 1.78507 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 -0.00000 0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 -0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15088 -0.00000 -0.00000 0.00000 0.00000 2.15088 A11 2.12191 -0.00000 -0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 -0.00000 0.00000 0.00000 1.92448 A13 2.21965 -0.00000 -0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00001 1.87873 A17 1.91742 0.00000 -0.00000 0.00000 0.00000 1.91742 A18 1.92796 -0.00000 -0.00000 -0.00000 -0.00000 1.92796 A19 1.88818 -0.00000 -0.00000 -0.00000 -0.00001 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95250 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 -0.00000 0.00000 1.91921 A25 1.94900 0.00000 -0.00000 0.00000 -0.00000 1.94899 A26 1.85677 0.00000 -0.00000 0.00000 -0.00000 1.85676 A27 2.09247 -0.00000 -0.00000 -0.00001 -0.00001 2.09246 A28 2.12523 0.00000 -0.00000 0.00000 -0.00000 2.12523 A29 2.06235 0.00000 0.00000 0.00000 0.00001 2.06236 A30 2.06524 -0.00000 -0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 0.00000 0.00001 0.00000 0.00001 2.13956 A32 2.07684 0.00000 -0.00000 0.00000 -0.00000 2.07684 A33 2.06173 0.00000 -0.00000 0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 -0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 -0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05518 A38 2.14048 -0.00000 -0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 -0.00000 -0.00000 -0.00000 -0.00000 2.16167 A43 2.22623 -0.00000 -0.00000 -0.00000 -0.00000 2.22622 A44 2.04279 -0.00000 0.00000 -0.00000 0.00000 2.04279 A45 2.01414 0.00000 -0.00000 0.00000 0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 0.00000 0.00000 -0.00000 0.00000 2.19331 A48 2.12032 -0.00000 -0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 0.00000 0.00000 -0.00000 0.00000 2.22979 A52 1.99328 0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 -0.00000 -0.00000 0.00000 -0.00000 2.10126 A54 2.18860 -0.00000 -0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08355 -0.00000 -0.00000 -0.00000 -0.00000 2.08355 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 -0.00000 -0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 -0.00000 -0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 -0.00000 -0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 -0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09152 A66 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 -0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 -0.00000 0.00000 -0.00000 2.10142 A70 2.10435 0.00000 -0.00000 0.00000 -0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14194 -0.00000 -0.00000 -0.00000 -0.00000 3.14194 A74 3.14127 -0.00000 -0.00000 -0.00001 -0.00001 3.14126 D1 -0.00585 0.00000 0.00000 0.00001 0.00001 -0.00584 D2 3.08064 0.00000 0.00000 -0.00000 0.00000 3.08065 D3 0.00218 -0.00000 -0.00000 -0.00001 -0.00001 0.00217 D4 3.13770 -0.00000 0.00000 -0.00000 0.00000 3.13770 D5 -2.84929 0.00000 0.00002 0.00001 0.00002 -2.84927 D6 -0.76899 0.00000 0.00002 0.00000 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D25 0.83863 -0.00000 -0.00001 0.00000 -0.00000 0.83862 D26 0.00802 -0.00000 -0.00000 -0.00000 -0.00001 0.00801 D27 -3.08109 0.00000 -0.00000 0.00000 -0.00000 -3.08109 D28 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21156 -0.00000 0.00001 -0.00001 -0.00000 1.21156 D31 -0.89093 0.00000 0.00000 -0.00001 -0.00000 -0.89093 D32 -2.94792 -0.00000 0.00001 -0.00001 -0.00000 -2.94792 D33 -2.99365 -0.00000 0.00001 -0.00001 0.00000 -2.99364 D34 1.18705 0.00000 0.00001 -0.00001 0.00000 1.18705 D35 -0.86994 0.00000 0.00001 -0.00001 0.00000 -0.86994 D36 -0.88901 -0.00000 0.00001 -0.00001 0.00000 -0.88901 D37 -2.99150 0.00000 0.00001 -0.00001 0.00000 -2.99150 D38 1.23469 -0.00000 0.00001 -0.00001 0.00000 1.23470 D39 -0.06884 -0.00000 0.00000 -0.00001 -0.00001 -0.06885 D40 -3.12383 0.00000 0.00000 0.00000 0.00000 -3.12383 D41 1.95881 -0.00000 0.00001 -0.00001 -0.00000 1.95881 D42 -1.09618 0.00000 0.00000 0.00000 0.00001 -1.09617 D43 -2.21107 0.00000 0.00000 -0.00001 -0.00000 -2.21107 D44 1.01713 0.00000 -0.00000 0.00000 0.00000 1.01713 D45 0.10586 0.00000 -0.00002 0.00000 -0.00002 0.10584 D46 -3.02624 0.00000 -0.00002 0.00001 -0.00001 -3.02625 D47 -1.94368 -0.00000 -0.00003 0.00000 -0.00002 -1.94370 D48 1.20740 0.00000 -0.00002 0.00001 -0.00001 1.20739 D49 2.24540 -0.00000 -0.00002 0.00000 -0.00002 2.24538 D50 -0.88670 -0.00000 -0.00002 0.00001 -0.00001 -0.88671 D51 -3.08660 0.00000 -0.00000 0.00002 0.00001 -3.08659 D52 -0.00544 -0.00000 -0.00001 0.00000 -0.00000 -0.00544 D53 -0.02852 0.00000 -0.00000 0.00001 0.00001 -0.02852 D54 3.05264 -0.00000 -0.00001 -0.00001 -0.00001 3.05263 D55 0.03975 -0.00000 0.00000 -0.00001 -0.00001 0.03974 D56 3.13476 -0.00000 0.00000 -0.00003 -0.00002 3.13474 D57 -3.01668 0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07833 -0.00000 0.00000 -0.00002 -0.00002 0.07832 D59 3.13600 0.00000 -0.00000 0.00001 0.00001 3.13601 D60 -0.05173 0.00000 -0.00000 0.00001 0.00001 -0.05173 D61 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-0.00000 -0.00000 3.13937 D98 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 0.00000 -0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.511522D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233317 5.344310 7.762065 2 9 0 -0.192783 7.364532 1.408777 3 9 0 2.988629 10.101253 4.849801 4 8 0 2.753266 5.899696 5.089452 5 1 0 1.810174 5.708279 5.017227 6 7 0 4.879551 6.223205 1.535649 7 7 0 4.822793 8.231647 2.565783 8 7 0 4.702737 7.230404 3.465432 9 7 0 1.899176 7.717137 8.766757 10 7 0 -0.129017 9.168648 15.927203 11 6 0 4.929821 7.575315 1.428920 12 6 0 4.726981 6.045074 2.832401 13 6 0 4.435456 7.514586 4.850590 14 6 0 2.939370 7.292769 5.172209 15 6 0 2.056312 8.057339 4.144974 16 6 0 1.276527 7.346215 3.234026 17 6 0 0.555202 8.056969 2.292399 18 6 0 0.538596 9.448530 2.268162 19 6 0 1.343686 10.156676 3.144529 20 6 0 2.093873 9.443105 4.035534 21 6 0 2.584474 7.821476 6.499720 22 6 0 2.229455 7.105358 7.620677 23 6 0 1.796144 5.502947 9.373465 24 6 0 1.660155 6.848509 9.749187 25 6 0 1.279218 7.323971 11.084326 26 6 0 1.084756 6.438183 12.147094 27 6 0 0.722485 6.908534 13.395467 28 6 0 0.550648 8.280946 13.594285 29 6 0 0.744762 9.175763 12.537568 30 6 0 1.106462 8.695413 11.294126 31 6 0 0.175637 8.770766 14.882173 32 1 0 5.055481 8.089290 0.490480 33 1 0 4.634138 5.108341 3.353503 34 1 0 1.258234 6.267579 3.202107 35 1 0 -0.146263 9.934214 1.579213 36 1 0 2.591963 8.895557 6.618904 37 1 0 1.648487 4.628802 9.985841 38 1 0 1.218020 5.374857 12.012036 39 1 0 0.573581 6.221116 14.214771 40 1 0 0.611075 10.235613 12.696350 41 1 0 1.258166 9.376597 10.470330 42 1 0 4.713435 8.545377 5.033840 43 1 0 5.020821 6.851106 5.483645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094472 0.000000 3 F 5.628524 5.426939 0.000000 4 O 2.778788 4.936833 4.214963 0.000000 5 H 2.801010 4.447013 4.551374 0.965028 0.000000 6 N 6.822263 5.200702 5.440446 4.153945 4.669862 7 N 6.484092 5.219823 3.475101 4.011215 4.631721 8 N 5.302494 5.311679 3.618897 2.865076 3.618266 9 N 2.598338 7.657708 4.713116 4.189885 4.254692 10 N 9.320711 14.630228 11.545487 11.681201 11.608711 11 C 7.235831 5.126979 4.674508 4.576525 5.108225 12 C 5.568754 5.288833 4.852253 3.001827 3.659871 13 C 4.246905 5.769679 2.963808 2.344075 3.191021 14 C 3.316980 4.896831 2.827358 1.407883 1.951848 15 C 4.524954 3.609042 2.354481 2.456259 2.517835 16 C 5.042441 2.343233 3.623846 2.777729 2.479399 17 C 6.331811 1.348977 4.079334 4.160386 3.809985 18 C 7.063970 2.369917 3.618504 5.045658 4.812873 19 C 6.728443 3.629000 2.369992 4.887895 4.849004 20 C 5.541353 4.055751 1.377235 3.755168 3.872096 21 C 2.802352 5.817186 2.843054 2.389684 2.694982 22 C 1.766719 6.672489 4.150841 2.852210 2.984221 23 C 1.677169 8.417695 6.559724 4.407524 4.361097 24 C 2.557299 8.559328 6.029027 4.879372 4.869710 25 C 3.983313 9.786965 7.035956 6.335606 6.300958 26 C 4.663070 10.853648 8.384109 7.272153 7.203748 27 C 6.038595 12.030228 9.399855 8.609978 8.533381 28 C 6.743144 12.242512 9.258685 9.102421 9.042728 29 C 6.300893 11.314130 8.061838 8.380999 8.349495 30 C 4.997514 10.058797 6.859173 7.001855 6.986962 31 C 8.165206 13.551591 10.503885 10.525427 10.457901 32 H 8.268947 5.377065 5.227194 5.589728 6.057448 33 H 5.025440 5.671995 5.465874 2.679075 3.332068 34 H 4.753570 2.554367 4.517324 2.435678 1.977907 35 H 8.059608 2.575748 4.533453 6.083287 5.788446 36 H 3.747906 6.102808 2.177331 3.367555 3.651753 37 H 2.408144 9.189152 7.623818 5.177870 5.087095 38 H 4.369669 10.880177 8.761933 7.110176 7.027742 39 H 6.720187 12.879758 10.420680 9.387533 9.294459 40 H 7.134681 11.674699 8.199948 9.014104 8.994638 41 H 4.954287 9.394967 5.925367 6.578603 6.595271 42 H 4.882727 6.213409 2.330145 3.293172 4.059350 43 H 3.902795 6.637004 3.885231 2.490456 3.439745 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874907 6.016719 0.000000 10 N 15.520252 14.280264 13.505494 7.582376 0.000000 11 C 1.357247 1.317074 2.077959 7.940326 15.437965 12 C 1.317792 2.204851 1.343996 6.782983 14.311228 13 C 3.585209 2.425810 1.439049 4.670129 12.093869 14 C 4.258267 3.349960 2.454881 3.766015 11.340362 15 C 4.259495 3.190242 2.854674 4.636951 12.034600 16 C 4.138528 3.715715 3.435968 5.579999 12.900138 17 C 4.757662 4.279904 4.388765 6.621108 13.697148 18 C 5.457397 4.463600 4.867608 6.861534 13.678210 19 C 5.528384 4.018068 4.466460 6.153809 12.905107 20 C 4.937326 3.327882 3.468030 5.039975 12.100758 21 C 5.697706 4.544687 3.747440 2.370649 9.902289 22 C 6.695429 5.791881 4.837233 1.340469 8.877946 23 C 8.453256 7.934164 6.807147 2.298118 7.752102 24 C 8.844078 7.969733 6.992047 1.332971 6.837548 25 C 10.264079 9.270727 8.353250 2.431060 5.370234 26 C 11.271621 10.439874 9.438678 3.704818 4.818497 27 C 12.585951 11.655266 10.702878 4.843903 3.498979 28 C 12.976302 11.827152 10.997142 5.043950 2.586980 29 C 12.118428 10.814721 10.087301 4.204673 3.500452 30 C 10.750623 9.497903 8.738872 2.823652 4.818274 31 C 14.378685 13.174983 12.377775 6.440422 1.158970 32 H 2.146067 2.093153 3.116481 8.865525 16.319818 33 H 2.146565 3.226629 2.126120 6.602208 14.045343 34 H 3.986601 4.119290 3.586220 5.785962 13.125118 35 H 6.247583 5.344490 5.863549 7.794873 14.368410 36 H 6.181748 4.673882 4.143970 2.545958 9.701687 37 H 9.186275 8.838211 7.655881 3.329688 7.685669 38 H 11.130193 10.506538 9.414390 4.059813 5.615683 39 H 13.390351 12.561726 11.559276 5.803114 3.480520 40 H 12.604783 11.152706 10.534839 4.841862 3.482033 41 H 10.143315 8.746391 8.095666 2.463101 5.634268 42 H 4.202074 2.490320 2.046747 4.747705 11.937468 43 H 4.000111 3.234042 2.078034 4.612321 11.872646 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457733 2.513472 0.000000 14 C 4.248993 3.197968 1.546258 0.000000 15 C 3.983258 3.592288 2.540236 1.555497 0.000000 16 C 4.081354 3.709434 3.552529 2.554302 1.394127 17 C 4.484961 4.662946 4.679198 3.815962 2.384400 18 C 4.847279 5.426274 5.059110 4.341026 2.785910 19 C 4.739948 5.333796 4.410253 3.854823 2.432271 20 C 4.280850 4.464012 3.141100 2.575042 1.390588 21 C 5.592340 4.603822 2.497988 1.472335 2.424751 22 C 6.771314 5.503583 3.564729 2.556189 3.607875 23 C 8.788085 7.188131 5.609729 4.707545 5.824923 24 C 8.969159 7.608735 5.669409 4.773100 5.746774 25 C 10.325548 9.034208 6.989824 6.140864 7.021134 26 C 11.443638 10.009188 8.100913 7.267663 8.221892 27 C 12.702147 11.329604 9.336401 8.525503 9.416500 28 C 12.948791 11.758360 9.598502 8.809872 9.571129 29 C 11.978239 10.947582 8.687368 7.912679 8.567770 30 C 10.639313 9.577747 7.348177 6.542540 7.240147 31 C 14.318568 13.165908 10.970720 10.203240 10.923981 32 H 1.077326 3.125912 4.441315 5.199131 4.727723 33 H 3.142834 1.075934 2.840908 3.309328 3.996023 34 H 4.281929 3.495482 3.790417 2.785414 2.174665 35 H 5.599430 6.359591 6.127696 5.422913 3.867445 36 H 5.843334 5.198188 2.903873 2.186904 2.666432 37 H 9.626525 7.915469 6.516575 5.651031 6.785051 38 H 11.428991 9.850263 8.137360 7.309218 8.353988 39 H 13.575296 12.117758 10.211514 9.408152 10.342679 40 H 12.356526 11.480366 9.142528 8.407972 8.942015 41 H 9.923345 9.026056 6.718909 5.936234 6.510577 42 H 3.739424 3.331371 1.083228 2.176115 2.844040 43 H 4.119897 2.786597 1.087941 2.150464 3.469200 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391871 0.000000 19 C 2.812687 2.399292 1.384796 0.000000 20 C 2.389020 2.706918 2.354256 1.365963 0.000000 21 C 3.549839 4.677066 4.973832 4.272004 2.990414 22 C 4.495419 5.665619 6.082670 5.489174 4.282136 23 C 6.431202 7.629185 8.224013 7.788553 6.641310 24 C 6.545396 7.634460 7.998983 7.393620 6.290140 25 C 7.850333 8.852089 9.098738 8.430228 7.405394 26 C 8.961254 10.000795 10.341846 9.743737 8.708919 27 C 10.185942 11.163557 11.415004 10.771167 9.793523 28 C 10.427636 11.304106 11.386152 10.646345 9.752019 29 C 9.496627 10.307819 10.275097 9.463090 8.612558 30 C 8.174012 9.041160 9.075113 8.282964 7.363503 31 C 11.786460 12.615704 12.637420 11.876757 11.035454 32 H 4.728604 4.847728 5.040827 5.009540 4.813663 33 H 4.036819 5.143740 6.065366 6.029629 5.070334 34 H 1.079263 2.126908 3.392430 3.890461 3.387751 35 H 3.385332 2.127143 1.086081 2.172476 3.360494 36 H 3.948193 4.854922 4.842628 3.901268 2.687322 37 H 7.287640 8.493330 9.166472 8.800786 7.666944 38 H 8.996840 10.104672 10.582982 10.075428 8.996796 39 H 11.060594 12.062903 12.374929 11.774206 10.784681 40 H 9.915999 10.629761 10.458100 9.580200 8.822499 41 H 7.515776 8.313491 8.233986 7.367713 6.489178 42 H 4.060746 5.004492 5.088609 4.185808 2.943574 43 H 4.396095 5.619600 6.097235 5.469879 4.169233 21 22 23 24 25 21 C 0.000000 22 C 1.376739 0.000000 23 C 3.775640 2.414072 0.000000 24 C 3.515688 2.218249 1.403637 0.000000 25 C 4.792684 3.598278 2.551546 1.467574 0.000000 26 C 6.004622 4.716344 3.012267 2.499882 1.397108 27 C 7.200819 5.971424 4.393737 3.765394 2.413278 28 C 7.394620 6.315409 5.204215 4.250607 2.783255 29 C 6.455559 5.537753 4.960497 3.745547 2.413853 30 C 5.092604 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727941 6.606856 5.678593 4.211264 32 H 6.502966 7.732675 9.809173 9.939388 11.272775 33 H 4.632592 5.289551 6.667074 7.264815 8.713790 34 H 3.879144 4.600968 6.241768 6.585079 7.952722 35 H 6.010988 7.081367 9.173846 8.918139 9.959546 36 H 1.080699 2.083213 4.441930 3.854523 4.912553 37 H 4.818950 3.473450 1.077467 2.232317 2.933763 38 H 6.183750 4.827180 2.704198 2.736351 2.159499 39 H 8.131842 6.856083 5.044667 4.638502 3.393213 40 H 6.936900 6.179005 5.902888 4.610728 3.394510 41 H 4.465785 3.771267 4.061736 2.659488 2.142594 42 H 2.684271 3.864652 6.049736 5.868251 7.063573 43 H 2.812439 3.524667 5.229415 5.430371 6.752098 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397344 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784962 2.402383 1.381199 0.000000 31 C 3.707844 2.444840 1.428010 2.446446 3.707586 32 H 12.424551 13.664104 13.857848 12.841147 11.518720 33 H 9.575690 10.926243 11.472311 10.771175 9.400270 34 H 8.948295 10.227533 10.609037 9.791425 8.449744 35 H 11.199007 12.228382 12.148289 11.020650 9.873372 36 H 6.234681 7.305137 7.293878 6.206549 4.909631 37 H 2.874485 4.204784 5.250169 5.291775 4.306127 38 H 1.080121 2.124054 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864748 40 H 3.866075 3.401563 2.151897 1.079985 2.140994 41 H 3.387608 3.864546 3.385281 2.139484 1.079659 42 H 8.258690 9.408706 9.522601 8.511973 7.226613 43 H 7.750140 9.004217 9.370666 8.570096 7.244679 31 32 33 34 35 31 C 0.000000 32 H 15.211776 0.000000 33 H 12.891929 4.154574 0.000000 34 H 11.994244 5.009056 3.572602 0.000000 35 H 13.357619 5.625587 7.020640 4.248601 0.000000 36 H 8.610216 6.654064 5.401511 4.512161 5.828823 37 H 6.580215 10.665105 7.289169 6.989773 10.101481 38 H 4.566886 12.443493 9.311879 8.855135 11.467031 39 H 2.665428 14.557941 11.648756 11.034023 13.189488 40 H 2.667059 13.165968 11.391345 10.310420 11.146980 41 H 4.582931 10.755193 8.959042 7.905255 9.018610 42 H 10.845832 4.578988 3.826622 4.525706 6.122090 43 H 10.746778 5.144511 2.779255 4.438803 7.172789 36 37 38 39 40 36 H 0.000000 37 H 5.516486 0.000000 38 H 6.585508 2.201673 0.000000 39 H 8.302030 4.644861 2.446118 0.000000 40 H 6.531081 6.313431 4.946071 4.292225 0.000000 41 H 4.104132 4.788386 4.288635 4.944346 2.472205 42 H 2.671272 7.018246 8.424092 10.335863 8.854395 43 H 3.371638 6.048226 7.698084 9.818726 9.106254 41 42 43 41 H 0.000000 42 H 6.495016 0.000000 43 H 6.738153 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356107 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0416208367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0064298517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000009 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3192 993. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1218 918. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001147 -0.000000882 -0.000000200 2 9 -0.000001713 0.000002957 0.000001009 3 9 0.000001405 0.000000913 0.000000922 4 8 -0.000002073 0.000000183 -0.000000423 5 1 -0.000001139 0.000000739 -0.000000673 6 7 -0.000004425 -0.000000684 -0.000000037 7 7 0.000000173 -0.000000709 -0.000001135 8 7 -0.000002604 -0.000000267 0.000000237 9 7 0.000000588 -0.000001002 0.000000203 10 7 0.000003446 -0.000000625 0.000001459 11 6 -0.000001202 0.000000264 -0.000000880 12 6 0.000000051 -0.000001577 -0.000002505 13 6 -0.000000947 -0.000001206 -0.000001646 14 6 0.000000151 0.000000108 -0.000000983 15 6 -0.000001001 0.000001075 0.000000000 16 6 -0.000001374 0.000001505 0.000000457 17 6 -0.000001227 0.000001270 0.000000077 18 6 -0.000000080 0.000002883 0.000001332 19 6 0.000000942 0.000001433 0.000001212 20 6 -0.000000951 -0.000000027 -0.000000894 21 6 -0.000000536 -0.000000130 0.000001451 22 6 -0.000000305 0.000000954 -0.000000800 23 6 -0.000000608 0.000000025 0.000000163 24 6 0.000000611 -0.000000445 -0.000000698 25 6 0.000000907 -0.000000965 0.000000668 26 6 0.000000910 -0.000000603 -0.000000193 27 6 0.000001479 -0.000001010 0.000000470 28 6 0.000002128 -0.000000228 0.000001259 29 6 0.000002724 -0.000000317 0.000000488 30 6 0.000001972 -0.000000195 0.000000808 31 6 0.000003595 -0.000001067 0.000000062 32 1 -0.000001712 -0.000000156 -0.000000625 33 1 -0.000002365 -0.000000518 -0.000001273 34 1 -0.000001663 0.000001520 0.000000101 35 1 0.000000021 0.000002483 0.000001245 36 1 0.000000927 -0.000000500 -0.000000055 37 1 -0.000000865 -0.000000327 -0.000000658 38 1 0.000000114 -0.000000479 -0.000000124 39 1 0.000001342 -0.000000681 0.000000057 40 1 0.000003388 -0.000000541 0.000001088 41 1 0.000002188 -0.000000380 0.000000700 42 1 -0.000000011 -0.000001389 -0.000000496 43 1 -0.000001114 -0.000001400 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004425 RMS 0.000001280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001320 RMS 0.000000309 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.23D-10 DEPred=-2.51D-10 R= 8.87D-01 Trust test= 8.87D-01 RLast= 1.45D-04 DXMaxT set to 1.55D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00319 0.00536 0.00600 0.01059 Eigenvalues --- 0.01172 0.01373 0.01526 0.01614 0.01832 Eigenvalues --- 0.01841 0.01868 0.01927 0.02056 0.02118 Eigenvalues --- 0.02122 0.02142 0.02183 0.02187 0.02223 Eigenvalues --- 0.02225 0.02237 0.02246 0.02254 0.02259 Eigenvalues --- 0.02273 0.02351 0.02469 0.02482 0.02505 Eigenvalues --- 0.02600 0.03588 0.03948 0.04590 0.05379 Eigenvalues --- 0.05549 0.06197 0.06424 0.06929 0.07538 Eigenvalues --- 0.07950 0.08352 0.09151 0.12066 0.12780 Eigenvalues --- 0.15600 0.15855 0.15961 0.15966 0.15999 Eigenvalues --- 0.16004 0.16006 0.16034 0.16078 0.16089 Eigenvalues --- 0.16206 0.16901 0.19921 0.21679 0.22053 Eigenvalues --- 0.22838 0.23008 0.23268 0.23632 0.23797 Eigenvalues --- 0.24012 0.24178 0.24438 0.24891 0.25011 Eigenvalues --- 0.25070 0.25381 0.25790 0.25908 0.26728 Eigenvalues --- 0.28283 0.28303 0.32911 0.34236 0.34769 Eigenvalues --- 0.35010 0.35506 0.35520 0.35760 0.35819 Eigenvalues --- 0.35876 0.35928 0.35951 0.36101 0.36224 Eigenvalues --- 0.36318 0.36552 0.36698 0.38621 0.40425 Eigenvalues --- 0.41255 0.41422 0.42299 0.42364 0.42962 Eigenvalues --- 0.43674 0.45262 0.45894 0.46287 0.46739 Eigenvalues --- 0.46987 0.47277 0.47379 0.48556 0.49636 Eigenvalues --- 0.50272 0.52173 0.52498 0.52809 0.54073 Eigenvalues --- 0.54579 0.55109 0.55793 0.56531 0.57461 Eigenvalues --- 0.60851 0.67032 1.29112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.79781379D-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= 9.25378642D-04 Quartic linear search produced a step of -0.05214. Iteration 1 RMS(Cart)= 0.00006279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33861 0.00000 0.00000 0.00000 0.00000 3.33861 R2 3.16939 0.00000 -0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 -0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49027 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 -0.00000 -0.00000 -0.00000 2.48891 R11 2.53978 0.00000 -0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 -0.00000 0.00000 0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 -0.00000 0.00000 0.00000 2.92201 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93946 0.00000 -0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 -0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 -0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63025 0.00000 -0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77331 0.00000 -0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 -0.00000 0.00000 -0.00000 2.64015 R37 2.64205 0.00000 -0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 -0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 -0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04088 -0.00000 -0.00000 0.00000 0.00000 2.04088 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 -0.00000 0.00000 0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78507 0.00000 0.00000 -0.00000 -0.00000 1.78507 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 0.00000 0.00000 2.01037 A10 2.15088 0.00000 -0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 0.00000 0.00000 1.92448 A13 2.21964 0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 0.00000 0.00000 1.87873 A17 1.91742 -0.00000 -0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 0.00000 -0.00000 0.00000 0.00000 1.92178 A21 1.83135 -0.00000 -0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 -0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 -0.00000 0.00000 0.00000 1.91922 A25 1.94899 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00001 -0.00001 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 -0.00000 0.00000 0.00000 2.13957 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07683 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 -0.00000 0.00000 0.00000 2.13171 A36 2.08668 0.00000 0.00000 -0.00000 0.00000 2.08668 A37 2.05518 -0.00000 -0.00000 0.00000 0.00000 2.05518 A38 2.14048 0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 -0.00000 0.00000 -0.00000 2.05438 A40 2.03447 0.00000 -0.00000 0.00000 0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 0.00000 2.22622 A44 2.04279 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0.00000 2.09988 A63 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09152 -0.00000 -0.00000 0.00000 0.00000 2.09152 A66 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 -0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 -0.00000 0.00000 0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D1 -0.00584 -0.00000 -0.00000 0.00000 0.00000 -0.00584 D2 3.08065 -0.00000 -0.00000 -0.00000 -0.00000 3.08065 D3 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13770 0.00000 -0.00000 0.00001 0.00001 3.13771 D5 -2.84927 0.00000 -0.00000 0.00003 0.00003 -2.84924 D6 -0.76896 0.00000 -0.00000 0.00004 0.00003 -0.76893 D7 1.31530 0.00000 -0.00000 0.00003 0.00002 1.31533 D8 0.00318 -0.00000 -0.00000 -0.00001 -0.00001 0.00317 D9 3.13675 -0.00000 -0.00000 -0.00001 -0.00001 3.13675 D10 -0.01131 0.00000 0.00000 0.00002 0.00002 -0.01129 D11 3.13332 0.00000 -0.00000 0.00001 0.00000 3.13333 D12 -0.01280 0.00000 0.00000 0.00002 0.00002 -0.01278 D13 -3.04107 0.00000 -0.00000 0.00003 0.00003 -3.04104 D14 0.00595 -0.00000 -0.00000 -0.00001 -0.00001 0.00594 D15 -3.12777 -0.00000 -0.00000 -0.00001 -0.00001 -3.12778 D16 0.01597 -0.00000 -0.00000 -0.00003 -0.00003 0.01594 D17 -3.12850 -0.00000 -0.00000 -0.00001 -0.00001 -3.12852 D18 3.03194 -0.00000 0.00000 -0.00004 -0.00004 3.03190 D19 -0.11253 -0.00000 0.00000 -0.00002 -0.00002 -0.11255 D20 1.75963 0.00000 0.00000 -0.00002 -0.00002 1.75961 D21 -0.34791 0.00000 0.00000 -0.00002 -0.00002 -0.34794 D22 -2.44056 0.00000 0.00000 -0.00003 -0.00003 -2.44059 D23 -1.24437 -0.00000 -0.00000 -0.00001 -0.00001 -1.24438 D24 2.93127 -0.00000 -0.00000 -0.00001 -0.00001 2.93126 D25 0.83862 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0.00001 0.00001 -2.21107 D44 1.01713 0.00000 -0.00000 0.00001 0.00001 1.01714 D45 0.10584 -0.00000 0.00000 -0.00003 -0.00002 0.10582 D46 -3.02625 -0.00000 0.00000 -0.00002 -0.00002 -3.02627 D47 -1.94370 0.00000 0.00000 -0.00003 -0.00003 -1.94373 D48 1.20739 0.00000 0.00000 -0.00002 -0.00002 1.20737 D49 2.24538 -0.00000 0.00000 -0.00003 -0.00003 2.24535 D50 -0.88671 -0.00000 0.00000 -0.00002 -0.00002 -0.88674 D51 -3.08659 0.00000 -0.00000 0.00001 0.00001 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00001 -0.00001 -0.00545 D53 -0.02852 0.00000 -0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00001 -0.00001 3.05262 D55 0.03974 -0.00000 0.00000 -0.00001 -0.00001 0.03974 D56 3.13474 -0.00000 0.00000 -0.00001 -0.00001 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07832 -0.00000 0.00000 -0.00001 -0.00001 0.07831 D59 3.13601 0.00000 -0.00000 0.00001 0.00001 3.13601 D60 -0.05173 -0.00000 -0.00000 0.00000 0.00000 -0.05172 D61 0.05264 0.00000 -0.00000 0.00002 0.00002 0.05265 D62 -3.13509 0.00000 -0.00000 0.00001 0.00001 -3.13508 D63 -3.10150 -0.00000 0.00000 -0.00001 -0.00001 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00001 -0.00001 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01158 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 -0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 -0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04962 D70 -0.04407 0.00000 -0.00000 0.00000 0.00000 -0.04406 D71 0.08587 0.00000 -0.00000 0.00002 0.00002 0.08589 D72 -3.11531 0.00000 -0.00000 0.00002 0.00002 -3.11529 D73 -3.06509 0.00000 -0.00000 0.00001 0.00001 -3.06508 D74 0.01692 0.00000 -0.00000 0.00001 0.00001 0.01693 D75 0.00190 -0.00000 -0.00000 -0.00000 -0.00000 0.00189 D76 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D77 -3.13308 -0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08820 -0.00000 -0.00000 -0.00008 -0.00008 -3.08827 D80 0.05446 -0.00000 -0.00000 -0.00007 -0.00007 0.05438 D81 0.06373 -0.00000 -0.00000 -0.00008 -0.00008 0.06365 D82 -3.07680 -0.00000 -0.00000 -0.00008 -0.00008 -3.07688 D83 -3.13845 -0.00000 -0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 -0.00000 -0.00000 -0.00000 0.00207 D86 -3.13496 0.00000 -0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 -0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D92 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 -0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 -0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 0.00000 0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 -0.00000 -0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.162395D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233350 5.344304 7.762076 2 9 0 -0.192813 7.364488 1.408840 3 9 0 2.988633 10.101251 4.849798 4 8 0 2.753312 5.899689 5.089460 5 1 0 1.810223 5.708266 5.017222 6 7 0 4.879503 6.223245 1.535612 7 7 0 4.822765 8.231678 2.565766 8 7 0 4.702751 7.230426 3.465411 9 7 0 1.899200 7.717132 8.766761 10 7 0 -0.129072 9.168665 15.927179 11 6 0 4.929753 7.575357 1.428893 12 6 0 4.727004 6.045100 2.832369 13 6 0 4.435488 7.514591 4.850574 14 6 0 2.939407 7.292762 5.172214 15 6 0 2.056324 8.057325 4.144993 16 6 0 1.276529 7.346189 3.234062 17 6 0 0.555187 8.056933 2.292442 18 6 0 0.538573 9.448495 2.268195 19 6 0 1.343669 10.156651 3.144548 20 6 0 2.093872 9.443090 4.035548 21 6 0 2.584518 7.821470 6.499730 22 6 0 2.229488 7.105351 7.620684 23 6 0 1.796164 5.502944 9.373474 24 6 0 1.660169 6.848506 9.749189 25 6 0 1.279219 7.323972 11.084325 26 6 0 1.084656 6.438180 12.147071 27 6 0 0.722372 6.908536 13.395439 28 6 0 0.550622 8.280958 13.594273 29 6 0 0.744837 9.175777 12.537577 30 6 0 1.106548 8.695423 11.294140 31 6 0 0.175598 8.770782 14.882155 32 1 0 5.055365 8.089343 0.490453 33 1 0 4.634203 5.108360 3.353466 34 1 0 1.258248 6.267553 3.202142 35 1 0 -0.146298 9.934170 1.579252 36 1 0 2.592016 8.895550 6.618914 37 1 0 1.648511 4.628800 9.985851 38 1 0 1.217846 5.374847 12.012001 39 1 0 0.573390 6.221115 14.214725 40 1 0 0.611218 10.235634 12.696372 41 1 0 1.258329 9.376609 10.470361 42 1 0 4.713463 8.545381 5.033835 43 1 0 5.020862 6.851104 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094436 0.000000 3 F 5.628531 5.426939 0.000000 4 O 2.778793 4.936826 4.214965 0.000000 5 H 2.801023 4.446982 4.551373 0.965028 0.000000 6 N 6.822281 5.200663 5.440418 4.153940 4.669827 7 N 6.484107 5.219820 3.475075 4.011214 4.631701 8 N 5.302521 5.311685 3.618890 2.865084 3.618260 9 N 2.598338 7.657668 4.713118 4.189886 4.254704 10 N 9.320713 14.630150 11.545483 11.681203 11.608721 11 C 7.235840 5.126943 4.674471 4.576517 5.108189 12 C 5.568791 5.288839 4.852249 3.001844 3.659870 13 C 4.246928 5.769682 2.963814 2.344075 3.191018 14 C 3.316985 4.896829 2.827363 1.407882 1.951848 15 C 4.524943 3.609041 2.354481 2.456258 2.517822 16 C 5.042417 2.343232 3.623847 2.777724 2.479371 17 C 6.331784 1.348976 4.079334 4.160381 3.809958 18 C 7.063950 2.369916 3.618503 5.045654 4.812853 19 C 6.728431 3.628999 2.369991 4.887894 4.848991 20 C 5.541346 4.055751 1.377235 3.755167 3.872087 21 C 2.802354 5.817178 2.843059 2.389684 2.694994 22 C 1.766719 6.672458 4.150846 2.852210 2.984233 23 C 1.677171 8.417646 6.559730 4.407529 4.361111 24 C 2.557299 8.559276 6.029029 4.879374 4.869721 25 C 3.983314 9.786906 7.035957 6.335608 6.300969 26 C 4.663072 10.853552 8.384116 7.272156 7.203747 27 C 6.038597 12.030129 9.399858 8.609981 8.533381 28 C 6.743146 12.242442 9.258682 9.102424 9.042740 29 C 6.300894 11.314095 8.061828 8.381000 8.349517 30 C 4.997515 10.058772 6.859165 7.001858 6.986986 31 C 8.165208 13.551517 10.503880 10.525429 10.457912 32 H 8.268948 5.377008 5.227145 5.589713 6.057401 33 H 5.025496 5.672016 5.465882 2.679110 3.332091 34 H 4.753548 2.554364 4.517327 2.435675 1.977876 35 H 8.059585 2.575747 4.533452 6.083283 5.788427 36 H 3.747907 6.102811 2.177336 3.367555 3.651767 37 H 2.408144 9.189101 7.623824 5.177875 5.087109 38 H 4.369673 10.880057 8.761947 7.110182 7.027732 39 H 6.720189 12.879638 10.420687 9.387536 9.294452 40 H 7.134683 11.674687 8.199931 9.014105 8.994667 41 H 4.954287 9.394978 5.925351 6.578605 6.595306 42 H 4.882740 6.213424 2.330158 3.293170 4.059347 43 H 3.902828 6.636997 3.885245 2.490447 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257929 0.000000 8 N 2.183983 1.351396 0.000000 9 N 7.962627 6.874906 6.016734 0.000000 10 N 15.520262 14.280266 13.505516 7.582376 0.000000 11 C 1.357247 1.317074 2.077958 7.940318 15.437961 12 C 1.317790 2.204852 1.343997 6.783007 14.311261 13 C 3.585206 2.425809 1.439048 4.670149 12.093897 14 C 4.258253 3.349951 2.454882 3.766017 11.340363 15 C 4.259468 3.190228 2.854675 4.636934 12.034572 16 C 4.138497 3.715709 3.435974 5.579971 12.900091 17 C 4.757617 4.279891 4.388765 6.621075 13.697088 18 C 5.457343 4.463574 4.867600 6.861507 13.678154 19 C 5.528335 4.018037 4.466450 6.153791 12.905067 20 C 4.937289 3.327857 3.468023 5.039961 12.100731 21 C 5.697697 4.544677 3.747444 2.370649 9.902288 22 C 6.695431 5.791882 4.837248 1.340469 8.877947 23 C 8.453277 7.934179 6.807177 2.298118 7.752103 24 C 8.844089 7.969739 6.992069 1.332971 6.837550 25 C 10.264091 9.270733 8.353273 2.431060 5.370234 26 C 11.271652 10.439900 9.438723 3.704821 4.818496 27 C 12.585979 11.655288 10.702919 4.843904 3.498978 28 C 12.976313 11.827155 10.997165 5.043950 2.586979 29 C 12.118422 10.814705 10.087303 4.204671 3.500453 30 C 10.750616 9.497886 8.738873 2.823650 4.818274 31 C 14.378696 13.174985 12.377797 6.440421 1.158970 32 H 2.146068 2.093152 3.116480 8.865505 16.319799 33 H 2.146563 3.226630 2.126122 6.602249 14.045396 34 H 3.986574 4.119289 3.586228 5.785938 13.125078 35 H 6.247523 5.344462 5.863540 7.794844 14.368344 36 H 6.181729 4.673861 4.143962 2.545959 9.701686 37 H 9.186300 8.838229 7.655912 3.329688 7.685673 38 H 11.130240 10.506583 9.414453 4.059818 5.615680 39 H 13.390390 12.561760 11.559329 5.803116 3.480518 40 H 12.604765 11.152674 10.534826 4.841858 3.482035 41 H 10.143291 8.746353 8.095645 2.463094 5.634269 42 H 4.202077 2.490325 2.046747 4.747716 11.937486 43 H 4.000112 3.234046 2.078032 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086274 0.000000 13 C 3.457729 2.513472 0.000000 14 C 4.248975 3.197975 1.546259 0.000000 15 C 3.983226 3.592293 2.540241 1.555499 0.000000 16 C 4.081322 3.709443 3.552533 2.554301 1.394127 17 C 4.484915 4.662945 4.679200 3.815961 2.384399 18 C 4.847219 5.426265 5.059112 4.341027 2.785909 19 C 4.739889 5.333786 4.410255 3.854825 2.432270 20 C 4.280805 4.464008 3.141105 2.575044 1.390587 21 C 5.592323 4.603832 2.497994 1.472336 2.424748 22 C 6.771307 5.503606 3.564746 2.556190 3.607861 23 C 8.788096 7.188172 5.609757 4.707551 5.824908 24 C 8.969159 7.608767 5.669434 4.773103 5.746755 25 C 10.325548 9.034241 6.989851 6.140867 7.021112 26 C 11.443656 10.009240 8.100963 7.267671 8.221862 27 C 12.702162 11.329653 9.336447 8.525508 9.416469 28 C 12.948788 11.758393 9.598529 8.809875 9.571104 29 C 11.978219 10.947596 8.687373 7.912677 8.567753 30 C 10.639292 9.577760 7.348180 6.542538 7.240134 31 C 14.318564 13.165940 10.970747 10.203241 10.923955 32 H 1.077325 3.125911 4.441311 5.199106 4.727678 33 H 3.142833 1.075934 2.840910 3.309349 3.996045 34 H 4.281904 3.495495 3.790420 2.785415 2.174667 35 H 5.599366 6.359579 6.127697 5.422914 3.867443 36 H 5.843307 5.198189 2.903869 2.186904 2.666434 37 H 9.626540 7.915512 6.516602 5.651036 6.785036 38 H 11.429027 9.850334 8.137429 7.309230 8.353953 39 H 13.575322 12.117819 10.211572 9.408160 10.342643 40 H 12.356492 11.480367 9.142519 8.407967 8.942004 41 H 9.923306 9.026051 6.718887 5.936228 6.510575 42 H 3.739429 3.331372 1.083227 2.176115 2.844051 43 H 4.119901 2.786590 1.087941 2.150461 3.469201 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428408 1.391872 0.000000 19 C 2.812689 2.399292 1.384795 0.000000 20 C 2.389021 2.706918 2.354256 1.365963 0.000000 21 C 3.549833 4.677061 4.973830 4.272005 2.990415 22 C 4.495396 5.665594 6.082651 5.489162 4.282127 23 C 6.431170 7.629148 8.223983 7.788534 6.641298 24 C 6.545361 7.634419 7.998949 7.393597 6.290124 25 C 7.850295 8.852042 9.098697 8.430201 7.405375 26 C 8.961196 10.000721 10.341779 9.743692 8.708893 27 C 10.185883 11.163481 11.414934 10.771120 9.793495 28 C 10.427593 11.304052 11.386102 10.646309 9.751994 29 C 9.496604 10.307792 10.275073 9.463071 8.612541 30 C 8.173995 9.041142 9.075098 8.282951 7.363490 31 C 11.786415 12.615646 12.637366 11.876718 11.035427 32 H 4.728558 4.847661 5.040741 5.009458 4.813602 33 H 4.036844 5.143757 6.065375 6.029636 5.070345 34 H 1.079263 2.126906 3.392429 3.890462 3.387753 35 H 3.385333 2.127144 1.086081 2.172475 3.360493 36 H 3.948196 4.854927 4.842637 3.901278 2.687328 37 H 7.287608 8.493291 9.166441 8.800767 7.666932 38 H 8.996768 10.104579 10.582899 10.075376 8.996767 39 H 11.060523 12.062811 12.374844 11.774150 10.784649 40 H 9.915989 10.629752 10.458094 9.580191 8.822486 41 H 7.515781 8.313502 8.233999 7.367720 6.489174 42 H 4.060758 5.004506 5.088623 4.185823 2.943589 43 H 4.396090 5.619595 6.097233 5.469882 4.169238 21 22 23 24 25 21 C 0.000000 22 C 1.376739 0.000000 23 C 3.775642 2.414074 0.000000 24 C 3.515688 2.218249 1.403636 0.000000 25 C 4.792684 3.598280 2.551546 1.467576 0.000000 26 C 6.004627 4.716348 3.012267 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765396 2.413279 28 C 7.394620 6.315410 5.204217 4.250609 2.783256 29 C 6.455554 5.537752 4.960498 3.745548 2.413854 30 C 5.092599 4.157356 3.788991 2.470723 1.398112 31 C 8.773206 7.727942 6.606858 5.678594 4.211265 32 H 6.502941 7.732658 9.809175 9.939377 11.272763 33 H 4.632618 5.289592 6.667133 7.264865 8.713842 34 H 3.879141 4.600948 6.241740 6.585049 7.952689 35 H 6.010987 7.081347 9.173812 8.918100 9.959500 36 H 1.080699 2.083214 4.441932 3.854523 4.912554 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183760 4.827187 2.704198 2.736355 2.159499 39 H 8.131846 6.856086 5.044667 4.638504 3.393213 40 H 6.936892 6.179003 5.902890 4.610729 3.394510 41 H 4.465775 3.771263 4.061738 2.659487 2.142594 42 H 2.684269 3.864661 6.049754 5.868266 7.063590 43 H 2.812450 3.524696 5.229459 5.430415 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786110 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428010 2.446446 3.707586 32 H 12.424557 13.664106 13.857832 12.841113 11.518687 33 H 9.575761 10.926311 11.472364 10.771209 9.400302 34 H 8.948240 10.227479 10.609002 9.791410 8.449734 35 H 11.198928 12.228300 12.148231 11.020625 9.873357 36 H 6.234687 7.305141 7.293877 6.206542 4.909624 37 H 2.874485 4.204786 5.250174 5.291780 4.306132 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864748 40 H 3.866075 3.401563 2.151897 1.079985 2.140994 41 H 3.387607 3.864546 3.385281 2.139483 1.079659 42 H 8.258733 9.408745 9.522618 8.511964 7.226602 43 H 7.750220 9.004294 9.370717 8.570118 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211757 0.000000 33 H 12.891981 4.154573 0.000000 34 H 11.994206 5.009018 3.572632 0.000000 35 H 13.357556 5.625492 7.020646 4.248600 0.000000 36 H 8.610214 6.654028 5.401526 4.512165 5.828833 37 H 6.580219 10.665111 7.289230 6.989744 10.101445 38 H 4.566885 12.443516 9.311968 8.855065 11.466933 39 H 2.665427 14.557954 11.648836 11.033956 13.189386 40 H 2.667059 13.165920 11.391367 10.310418 11.146975 41 H 4.582931 10.755143 8.959055 7.905267 9.018629 42 H 10.845849 4.578994 3.826622 4.525716 6.122104 43 H 10.746830 5.144518 2.779242 4.438794 7.172786 36 37 38 39 40 36 H 0.000000 37 H 5.516486 0.000000 38 H 6.585520 2.201668 0.000000 39 H 8.302036 4.644861 2.446117 0.000000 40 H 6.531070 6.313438 4.946070 4.292225 0.000000 41 H 4.104118 4.788391 4.288635 4.944345 2.472205 42 H 2.671260 7.018262 8.424157 10.335916 8.854368 43 H 3.371640 6.048268 7.698190 9.818820 9.106256 41 42 43 41 H 0.000000 42 H 6.494976 0.000000 43 H 6.738137 1.779710 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356109 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427513858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075603671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000081 -0.000046 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1988 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2346 2149. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001410 -0.000000597 0.000000131 2 9 -0.000001615 0.000002769 0.000000605 3 9 0.000001436 0.000000294 0.000000870 4 8 -0.000001919 -0.000000644 -0.000000559 5 1 -0.000001149 0.000000811 -0.000000233 6 7 -0.000001298 -0.000000525 -0.000000766 7 7 -0.000002120 -0.000001420 -0.000001331 8 7 0.000000051 -0.000001225 -0.000000314 9 7 0.000000950 -0.000000823 -0.000000740 10 7 0.000003648 -0.000000589 0.000001378 11 6 -0.000001500 0.000000950 -0.000001375 12 6 -0.000004104 -0.000000454 -0.000001149 13 6 -0.000001079 -0.000001324 -0.000000543 14 6 -0.000000212 0.000000998 -0.000000315 15 6 -0.000000132 0.000000265 0.000000523 16 6 -0.000001235 0.000002094 -0.000000182 17 6 -0.000001648 0.000001979 0.000000116 18 6 -0.000000056 0.000002079 0.000001493 19 6 0.000000925 0.000001650 0.000001274 20 6 -0.000000652 0.000000436 -0.000000827 21 6 -0.000000178 -0.000000945 -0.000000140 22 6 -0.000000162 0.000001009 0.000000123 23 6 -0.000000244 0.000000009 -0.000001238 24 6 0.000000135 -0.000000640 0.000000793 25 6 0.000000989 -0.000000403 0.000000381 26 6 0.000001056 -0.000000800 -0.000000559 27 6 0.000001326 -0.000000238 0.000000900 28 6 0.000002478 -0.000000727 0.000000742 29 6 0.000002592 -0.000000181 0.000000983 30 6 0.000002054 -0.000000758 0.000000426 31 6 0.000003159 -0.000001086 0.000000341 32 1 -0.000001527 -0.000000253 -0.000000852 33 1 -0.000002661 -0.000000616 -0.000001049 34 1 -0.000001856 0.000001553 0.000000336 35 1 -0.000000222 0.000002504 0.000001137 36 1 0.000000691 -0.000000154 0.000000052 37 1 -0.000000941 -0.000000533 -0.000000572 38 1 0.000000144 -0.000000593 -0.000000186 39 1 0.000001354 -0.000000729 0.000000039 40 1 0.000003400 -0.000000573 0.000001060 41 1 0.000002166 -0.000000262 0.000000682 42 1 0.000000243 -0.000001060 -0.000000561 43 1 -0.000000877 -0.000001247 -0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004104 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000869 RMS 0.000000246 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.96D-11 DEPred=-1.16D-10 R= 1.68D-01 Trust test= 1.68D-01 RLast= 2.04D-04 DXMaxT set to 1.55D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00299 0.00522 0.00610 0.01054 Eigenvalues --- 0.01170 0.01358 0.01498 0.01617 0.01839 Eigenvalues --- 0.01843 0.01871 0.01940 0.02067 0.02118 Eigenvalues --- 0.02124 0.02172 0.02183 0.02187 0.02223 Eigenvalues --- 0.02225 0.02237 0.02243 0.02254 0.02258 Eigenvalues --- 0.02287 0.02351 0.02480 0.02487 0.02504 Eigenvalues --- 0.02614 0.03586 0.04596 0.05135 0.05450 Eigenvalues --- 0.05571 0.06245 0.06474 0.07016 0.07414 Eigenvalues --- 0.07935 0.08355 0.09142 0.12056 0.12785 Eigenvalues --- 0.15628 0.15806 0.15928 0.15963 0.16000 Eigenvalues --- 0.16004 0.16006 0.16029 0.16077 0.16081 Eigenvalues --- 0.16109 0.16694 0.19952 0.22043 0.22303 Eigenvalues --- 0.22809 0.23011 0.23393 0.23663 0.23809 Eigenvalues --- 0.23953 0.24189 0.24430 0.24878 0.25011 Eigenvalues --- 0.25070 0.25477 0.25769 0.25917 0.26564 Eigenvalues --- 0.28336 0.28578 0.32945 0.34146 0.34882 Eigenvalues --- 0.35182 0.35425 0.35510 0.35774 0.35823 Eigenvalues --- 0.35878 0.35941 0.35951 0.36081 0.36185 Eigenvalues --- 0.36313 0.36468 0.36936 0.38236 0.40324 Eigenvalues --- 0.41164 0.41394 0.41899 0.42319 0.42963 Eigenvalues --- 0.43723 0.45350 0.45707 0.46238 0.46701 Eigenvalues --- 0.47008 0.47288 0.47406 0.48623 0.49712 Eigenvalues --- 0.50337 0.52192 0.52432 0.52606 0.53444 Eigenvalues --- 0.54124 0.54819 0.55744 0.56516 0.57589 Eigenvalues --- 0.61145 0.67601 1.28988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.31872232D-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= 8.97323840D-04 Quartic linear search produced a step of -0.47819. Iteration 1 RMS(Cart)= 0.00006526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33861 0.00000 -0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 -0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 0.00000 2.49026 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 0.00000 2.71941 R13 2.53312 -0.00000 -0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 0.00000 2.51895 R15 2.19014 0.00000 -0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92201 -0.00000 -0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 -0.00000 -0.00000 -0.00000 2.93946 R22 2.78231 -0.00000 -0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 0.00000 -0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 -0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 0.00000 2.03612 R35 2.77332 -0.00000 -0.00000 0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 -0.00000 0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R40 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 -0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 0.00000 2.61009 R45 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 -0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 -0.00000 0.00000 -0.00000 1.90694 A3 1.78885 0.00000 -0.00000 0.00000 0.00000 1.78885 A4 1.78507 0.00000 0.00000 0.00000 0.00000 1.78507 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 -0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92178 -0.00000 -0.00000 -0.00000 -0.00000 1.92178 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 -0.00000 -0.00000 -0.00000 1.95676 A24 1.91922 -0.00000 -0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 -0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A28 2.12523 -0.00000 -0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13957 -0.00000 -0.00000 -0.00000 -0.00000 2.13956 A32 2.07683 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 -0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 -0.00000 0.00000 0.00000 2.08668 A37 2.05518 -0.00000 -0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 -0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 -0.00000 0.00000 0.00000 2.22622 A44 2.04279 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-0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09152 -0.00000 -0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 -0.00000 0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 -0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 -0.00000 0.00000 -0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 0.00000 2.07948 A72 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 -0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 -0.00000 -0.00001 -0.00001 3.13770 D5 -2.84924 0.00000 -0.00001 0.00000 -0.00001 -2.84925 D6 -0.76893 -0.00000 -0.00002 0.00000 -0.00002 -0.76894 D7 1.31533 -0.00000 -0.00001 0.00000 -0.00001 1.31532 D8 0.00317 0.00000 0.00001 -0.00000 0.00000 0.00317 D9 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D10 -0.01129 -0.00000 -0.00001 0.00000 -0.00001 -0.01130 D11 3.13333 0.00000 -0.00000 0.00000 -0.00000 3.13333 D12 -0.01278 -0.00000 -0.00001 0.00000 -0.00001 -0.01279 D13 -3.04104 -0.00000 -0.00001 -0.00000 -0.00002 -3.04105 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12778 0.00000 0.00000 -0.00000 0.00000 -3.12778 D16 0.01594 0.00000 0.00001 -0.00000 0.00001 0.01595 D17 -3.12852 0.00000 0.00001 -0.00000 0.00000 -3.12851 D18 3.03190 0.00000 0.00002 0.00000 0.00002 3.03192 D19 -0.11255 -0.00000 0.00001 0.00000 0.00001 -0.11253 D20 1.75961 -0.00000 0.00001 0.00000 0.00001 1.75962 D21 -0.34794 -0.00000 0.00001 0.00001 0.00002 -0.34792 D22 -2.44059 -0.00000 0.00001 0.00001 0.00002 -2.44057 D23 -1.24438 0.00000 0.00001 0.00000 0.00001 -1.24438 D24 2.93126 0.00000 0.00001 0.00000 0.00001 2.93126 D25 0.83861 0.00000 0.00001 0.00000 0.00001 0.83862 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 -0.00000 0.00000 0.00000 -3.08108 D28 -0.00643 0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 -0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 -0.00001 -0.00000 -0.00001 1.21156 D31 -0.89092 -0.00000 -0.00000 -0.00000 -0.00001 -0.89093 D32 -2.94791 -0.00000 -0.00001 -0.00001 -0.00001 -2.94792 D33 -2.99363 0.00000 -0.00001 -0.00000 -0.00001 -2.99364 D34 1.18706 -0.00000 -0.00001 -0.00000 -0.00001 1.18705 D35 -0.86992 -0.00000 -0.00001 -0.00001 -0.00001 -0.86994 D36 -0.88899 0.00000 -0.00001 -0.00000 -0.00001 -0.88900 D37 -2.99149 -0.00000 -0.00001 -0.00000 -0.00001 -2.99150 D38 1.23471 -0.00000 -0.00001 -0.00001 -0.00001 1.23470 D39 -0.06885 0.00000 -0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12383 0.00000 -0.00000 0.00000 0.00000 -3.12383 D41 1.95881 -0.00000 -0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 -0.00000 -0.00000 0.00000 -0.00000 -1.09617 D43 -2.21107 0.00000 -0.00000 0.00000 -0.00000 -2.21107 D44 1.01714 0.00000 -0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00001 0.00000 0.00002 0.10583 D46 -3.02627 -0.00000 0.00001 0.00000 0.00001 -3.02626 D47 -1.94373 -0.00000 0.00001 0.00001 0.00002 -1.94371 D48 1.20737 -0.00000 0.00001 0.00000 0.00001 1.20738 D49 2.24535 0.00000 0.00001 0.00000 0.00002 2.24537 D50 -0.88674 0.00000 0.00001 0.00000 0.00001 -0.88672 D51 -3.08658 0.00000 -0.00000 0.00000 0.00000 -3.08658 D52 -0.00545 0.00000 0.00000 0.00000 0.00001 -0.00544 D53 -0.02851 -0.00000 -0.00000 0.00000 -0.00000 -0.02851 D54 3.05262 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00001 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 -0.00001 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 0.00000 0.07831 D59 3.13601 -0.00000 -0.00000 0.00000 -0.00000 3.13601 D60 -0.05172 -0.00000 -0.00000 0.00000 0.00000 -0.05172 D61 0.05265 -0.00000 -0.00001 0.00000 -0.00001 0.05265 D62 -3.13508 -0.00000 -0.00001 0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 -0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04962 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 -0.00000 0.00000 0.00000 -0.04406 D71 0.08589 -0.00000 -0.00001 -0.00000 -0.00001 0.08588 D72 -3.11529 -0.00000 -0.00001 -0.00001 -0.00001 -3.11531 D73 -3.06508 -0.00000 -0.00001 -0.00000 -0.00001 -3.06508 D74 0.01693 -0.00000 -0.00000 -0.00000 -0.00001 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00190 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 0.00000 0.00001 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00001 -0.00126 D79 -3.08827 0.00000 0.00004 0.00006 0.00009 -3.08818 D80 0.05438 0.00000 0.00004 0.00005 0.00009 0.05447 D81 0.06365 0.00000 0.00004 0.00006 0.00010 0.06375 D82 -3.07688 0.00000 0.00004 0.00006 0.00009 -3.07679 D83 -3.13845 -0.00000 -0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13496 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 -0.00000 -0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13650 -0.00000 -0.00000 -0.00000 -0.00001 3.13649 D94 -0.00383 -0.00000 -0.00000 -0.00000 -0.00001 -0.00383 D95 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13937 0.00000 -0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 0.00000 -0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.309890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233315 5.344308 7.762069 2 9 0 -0.192787 7.364535 1.408795 3 9 0 2.988643 10.101256 4.849804 4 8 0 2.753274 5.899696 5.089453 5 1 0 1.810184 5.708282 5.017218 6 7 0 4.879518 6.223207 1.535635 7 7 0 4.822787 8.231646 2.565776 8 7 0 4.702739 7.230401 3.465425 9 7 0 1.899181 7.717135 8.766760 10 7 0 -0.129034 9.168650 15.927199 11 6 0 4.929792 7.575318 1.428909 12 6 0 4.726980 6.045071 2.832389 13 6 0 4.435467 7.514579 4.850584 14 6 0 2.939382 7.292768 5.172211 15 6 0 2.056320 8.057342 4.144981 16 6 0 1.276529 7.346218 3.234038 17 6 0 0.555207 8.056971 2.292410 18 6 0 0.538609 9.448533 2.268166 19 6 0 1.343703 10.156679 3.144529 20 6 0 2.093886 9.443107 4.035537 21 6 0 2.584488 7.821475 6.499726 22 6 0 2.229460 7.105357 7.620680 23 6 0 1.796140 5.502946 9.373468 24 6 0 1.660155 6.848508 9.749189 25 6 0 1.279215 7.323970 11.084328 26 6 0 1.084766 6.438184 12.147100 27 6 0 0.722492 6.908537 13.395472 28 6 0 0.550639 8.280948 13.594284 29 6 0 0.744741 9.175762 12.537563 30 6 0 1.106443 8.695411 11.294122 31 6 0 0.175626 8.770769 14.882171 32 1 0 5.055435 8.089297 0.490469 33 1 0 4.634148 5.108337 3.353490 34 1 0 1.258236 6.267582 3.202121 35 1 0 -0.146246 9.934216 1.579213 36 1 0 2.591987 8.895555 6.618910 37 1 0 1.648478 4.628802 9.985844 38 1 0 1.218043 5.374860 12.012048 39 1 0 0.573598 6.221121 14.214779 40 1 0 0.611043 10.235612 12.696341 41 1 0 1.258138 9.376593 10.470323 42 1 0 4.713451 8.545368 5.033837 43 1 0 5.020830 6.851094 5.483633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094461 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778792 4.936829 4.214966 0.000000 5 H 2.801022 4.446997 4.551375 0.965027 0.000000 6 N 6.822267 5.200673 5.440440 4.153937 4.669837 7 N 6.484099 5.219815 3.475098 4.011212 4.631707 8 N 5.302504 5.311675 3.618901 2.865075 3.618257 9 N 2.598338 7.657696 4.713121 4.189886 4.254701 10 N 9.320710 14.630207 11.545491 11.681203 11.608721 11 C 7.235834 5.126954 4.674499 4.576518 5.108203 12 C 5.568768 5.288829 4.852259 3.001831 3.659864 13 C 4.246916 5.769676 2.963815 2.344073 3.191017 14 C 3.316986 4.896829 2.827362 1.407883 1.951848 15 C 4.524954 3.609041 2.354482 2.456259 2.517829 16 C 5.042434 2.343233 3.623847 2.777727 2.479385 17 C 6.331806 1.348976 4.079335 4.160384 3.809972 18 C 7.063969 2.369917 3.618503 5.045656 4.812864 19 C 6.728447 3.629000 2.369991 4.887896 4.849000 20 C 5.541357 4.055750 1.377237 3.755169 3.872093 21 C 2.802354 5.817184 2.843059 2.389684 2.694988 22 C 1.766720 6.672478 4.150846 2.852211 2.984229 23 C 1.677169 8.417682 6.559730 4.407528 4.361110 24 C 2.557299 8.559313 6.029032 4.879374 4.869720 25 C 3.983313 9.786950 7.035962 6.335608 6.300969 26 C 4.663071 10.853638 8.384115 7.272157 7.203764 27 C 6.038596 12.030216 9.399859 8.609982 8.533396 28 C 6.743145 12.242493 9.258689 9.102423 9.042740 29 C 6.300892 11.314105 8.061841 8.381000 8.349502 30 C 4.997513 10.058774 6.859178 7.001856 6.986968 31 C 8.165205 13.551571 10.503888 10.525429 10.457911 32 H 8.268947 5.377029 5.227180 5.589718 6.057420 33 H 5.025460 5.671999 5.465884 2.679086 3.332071 34 H 4.753560 2.554367 4.517325 2.435673 1.977887 35 H 8.059608 2.575746 4.533453 6.083285 5.788438 36 H 3.747908 6.102809 2.177335 3.367554 3.651759 37 H 2.408144 9.189138 7.623825 5.177875 5.087108 38 H 4.369672 10.880175 8.761939 7.110183 7.027763 39 H 6.720188 12.879750 10.420684 9.387538 9.294476 40 H 7.134681 11.674670 8.199950 9.014103 8.994642 41 H 4.954285 9.394938 5.925371 6.578602 6.595273 42 H 4.882736 6.213410 2.330154 3.293170 4.059347 43 H 3.902809 6.636998 3.885239 2.490451 3.439741 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874911 6.016727 0.000000 10 N 15.520256 14.280271 13.505505 7.582377 0.000000 11 C 1.357248 1.317074 2.077959 7.940326 15.437967 12 C 1.317790 2.204852 1.343997 6.782994 14.311243 13 C 3.585208 2.425809 1.439048 4.670140 12.093883 14 C 4.258259 3.349956 2.454880 3.766018 11.340365 15 C 4.259482 3.190237 2.854674 4.636947 12.034593 16 C 4.138508 3.715710 3.435966 5.579990 12.900124 17 C 4.757632 4.279893 4.388759 6.621101 13.697135 18 C 5.457363 4.463582 4.867598 6.861532 13.678204 19 C 5.528357 4.018051 4.466453 6.153813 12.905108 20 C 4.937308 3.327873 3.468027 5.039977 12.100757 21 C 5.697703 4.544687 3.747444 2.370650 9.902290 22 C 6.695429 5.791884 4.837240 1.340469 8.877947 23 C 8.453261 7.934171 6.807158 2.298117 7.752101 24 C 8.844081 7.969738 6.992056 1.332971 6.837548 25 C 10.264083 9.270734 8.353261 2.431061 5.370233 26 C 11.271626 10.439879 9.438688 3.704819 4.818496 27 C 12.585956 11.655272 10.702888 4.843904 3.498978 28 C 12.976306 11.827158 10.997153 5.043951 2.586979 29 C 12.118432 10.814728 10.087313 4.204674 3.500452 30 C 10.750626 9.497911 8.738885 2.823653 4.818273 31 C 14.378689 13.174989 12.377786 6.440422 1.158970 32 H 2.146068 2.093152 3.116481 8.865520 16.319815 33 H 2.146564 3.226630 2.126120 6.602224 14.045362 34 H 3.986581 4.119285 3.586216 5.785950 13.125103 35 H 6.247543 5.344468 5.863537 7.794874 14.368406 36 H 6.181741 4.673878 4.143969 2.545961 9.701690 37 H 9.186282 8.838220 7.655893 3.329687 7.685666 38 H 11.130198 10.506543 9.414399 4.059814 5.615681 39 H 13.390356 12.561731 11.559285 5.803114 3.480518 40 H 12.604786 11.152713 10.534851 4.841862 3.482035 41 H 10.143317 8.746399 8.095679 2.463100 5.634269 42 H 4.202074 2.490321 2.046746 4.747716 11.937482 43 H 4.000113 3.234043 2.078033 4.612336 11.872668 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513473 0.000000 14 C 4.248985 3.197971 1.546258 0.000000 15 C 3.983244 3.592291 2.540238 1.555498 0.000000 16 C 4.081336 3.709436 3.552528 2.554301 1.394126 17 C 4.484933 4.662940 4.679195 3.815961 2.384400 18 C 4.847244 5.426265 5.059107 4.341026 2.785909 19 C 4.739917 5.333790 4.410252 3.854824 2.432271 20 C 4.280831 4.464012 3.141102 2.575043 1.390588 21 C 5.592336 4.603828 2.497994 1.472337 2.424751 22 C 6.771313 5.503593 3.564739 2.556191 3.607871 23 C 8.788089 7.188146 5.609741 4.707550 5.824921 24 C 8.969160 7.608748 5.669421 4.773103 5.746770 25 C 10.325551 9.034222 6.989837 6.140868 7.021130 26 C 11.443641 10.009201 8.100924 7.267668 8.221891 27 C 12.702150 11.329617 9.336412 8.525507 9.416498 28 C 12.948793 11.758374 9.598516 8.809876 9.571123 29 C 11.978241 10.947596 8.687383 7.912681 8.567761 30 C 10.639315 9.577762 7.348194 6.542543 7.240139 31 C 14.318570 13.165922 10.970733 10.203243 10.923975 32 H 1.077326 3.125913 4.441313 5.199119 4.727702 33 H 3.142835 1.075934 2.840910 3.309338 3.996034 34 H 4.281913 3.495483 3.790413 2.785411 2.174664 35 H 5.599389 6.359578 6.127692 5.422913 3.867444 36 H 5.843326 5.198191 2.903875 2.186903 2.666432 37 H 9.626531 7.915485 6.516587 5.651036 6.785050 38 H 11.428994 9.850277 8.137369 7.309223 8.353990 39 H 13.575299 12.117771 10.211524 9.408156 10.342679 40 H 12.356527 11.480379 9.142545 8.407974 8.942004 41 H 9.923346 9.026070 6.718927 5.936236 6.510566 42 H 3.739425 3.331372 1.083228 2.176114 2.844043 43 H 4.119900 2.786596 1.087940 2.150462 3.469200 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428408 1.391872 0.000000 19 C 2.812689 2.399293 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549837 4.677066 4.973835 4.272010 2.990419 22 C 4.495410 5.665612 6.082668 5.489176 4.282138 23 C 6.431194 7.629178 8.224011 7.788556 6.641313 24 C 6.545386 7.634452 7.998981 7.393623 6.290142 25 C 7.850322 8.852080 9.098735 8.430232 7.405396 26 C 8.961249 10.000791 10.341848 9.743743 8.708923 27 C 10.185935 11.163552 11.415005 10.771173 9.793526 28 C 10.427624 11.304095 11.386147 10.646347 9.752019 29 C 9.496611 10.307802 10.275087 9.463088 8.612556 30 C 8.173996 9.041145 9.075104 8.282962 7.363501 31 C 11.786447 12.615692 12.637414 11.876758 11.035453 32 H 4.728579 4.847689 5.040778 5.009497 4.813635 33 H 4.036828 5.143744 6.065366 6.029631 5.070340 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385332 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842635 3.901277 2.687328 37 H 7.287632 8.493322 9.166469 8.800789 7.666947 38 H 8.996840 10.104674 10.582990 10.075439 8.996803 39 H 11.060589 12.062901 12.374933 11.774214 10.784685 40 H 9.915979 10.629740 10.458086 9.580194 8.822495 41 H 7.515756 8.313470 8.233971 7.367708 6.489174 42 H 4.060747 5.004493 5.088609 4.185810 2.943580 43 H 4.396091 5.619595 6.097231 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792685 3.598280 2.551545 1.467575 0.000000 26 C 6.004623 4.716347 3.012268 2.499884 1.397108 27 C 7.200820 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204215 4.250608 2.783255 29 C 6.455559 5.537753 4.960495 3.745548 2.413854 30 C 5.092605 4.157357 3.788988 2.470722 1.398111 31 C 8.773208 7.727942 6.606855 5.678593 4.211264 32 H 6.502958 7.732669 9.809173 9.939385 11.272773 33 H 4.632604 5.289567 6.667094 7.264832 8.713809 34 H 3.879139 4.600957 6.241757 6.585067 7.952709 35 H 6.010992 7.081366 9.173845 8.918138 9.959545 36 H 1.080699 2.083213 4.441932 3.854525 4.912557 37 H 4.818952 3.473451 1.077467 2.232316 2.933761 38 H 6.183752 4.827183 2.704201 2.736354 2.159499 39 H 8.131843 6.856085 5.044668 4.638504 3.393213 40 H 6.936900 6.179005 5.902886 4.610728 3.394510 41 H 4.465786 3.771266 4.061733 2.659486 2.142594 42 H 2.684275 3.864661 6.049747 5.868262 7.063586 43 H 2.812445 3.524680 5.229431 5.430387 6.752117 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424549 13.664103 13.857846 12.841143 11.518717 33 H 9.575708 10.926261 11.472331 10.771194 9.400290 34 H 8.948287 10.227524 10.609024 9.791408 8.449727 35 H 11.199012 12.228386 12.148287 11.020642 9.873365 36 H 6.234684 7.305139 7.293881 6.206552 4.909635 37 H 2.874485 4.204784 5.250168 5.291772 4.306124 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387608 3.864546 3.385281 2.139484 1.079659 42 H 8.258698 9.408716 9.522615 8.511990 7.226631 43 H 7.750154 9.004233 9.370686 8.570119 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211772 0.000000 33 H 12.891947 4.154575 0.000000 34 H 11.994230 5.009034 3.572610 0.000000 35 H 13.357616 5.625529 7.020636 4.248600 0.000000 36 H 8.610218 6.654052 5.401519 4.512159 5.828831 37 H 6.580213 10.665107 7.289190 6.989763 10.101480 38 H 4.566885 12.443493 9.311897 8.855133 11.467042 39 H 2.665427 14.557940 11.648775 11.034016 13.189495 40 H 2.667060 13.165963 11.391364 10.310399 11.146966 41 H 4.582931 10.755189 8.959060 7.905233 9.018596 42 H 10.845845 4.578989 3.826622 4.525705 6.122090 43 H 10.746798 5.144514 2.779251 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516487 0.000000 38 H 6.585511 2.201676 0.000000 39 H 8.302031 4.644861 2.446118 0.000000 40 H 6.531084 6.313428 4.946071 4.292225 0.000000 41 H 4.104137 4.788382 4.288635 4.944345 2.472206 42 H 2.671273 7.018257 8.424098 10.335870 8.854414 43 H 3.371640 6.048243 7.698094 9.818740 9.106280 41 42 43 41 H 0.000000 42 H 6.495037 0.000000 43 H 6.738180 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0417243768 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0065333738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000094 0.000053 -0.000030 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2897 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 933 569. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001198 -0.000000329 -0.000000430 2 9 -0.000001780 0.000002782 0.000000620 3 9 0.000001076 0.000000055 0.000000486 4 8 -0.000001700 0.000000069 -0.000000452 5 1 -0.000001620 0.000000673 -0.000000418 6 7 -0.000002395 -0.000000553 -0.000001045 7 7 -0.000001062 -0.000000820 -0.000000872 8 7 -0.000000821 -0.000000689 -0.000000547 9 7 0.000000613 -0.000000355 -0.000000055 10 7 0.000003681 -0.000000722 0.000001122 11 6 -0.000001676 0.000000012 -0.000000828 12 6 -0.000002452 -0.000000599 -0.000001329 13 6 -0.000000871 -0.000000858 -0.000000885 14 6 -0.000000711 -0.000000049 -0.000000108 15 6 -0.000000479 0.000000874 0.000000166 16 6 -0.000001220 0.000001547 0.000000211 17 6 -0.000001224 0.000002058 0.000000484 18 6 -0.000000142 0.000002092 0.000001024 19 6 0.000000523 0.000001568 0.000000895 20 6 0.000000062 0.000000413 0.000000367 21 6 0.000000057 -0.000000331 -0.000000189 22 6 -0.000000133 -0.000000006 -0.000000061 23 6 -0.000000427 -0.000000263 -0.000000584 24 6 0.000000305 -0.000000396 0.000000115 25 6 0.000001090 -0.000000456 0.000000245 26 6 0.000000848 -0.000000629 -0.000000145 27 6 0.000001461 -0.000000514 0.000000400 28 6 0.000002445 -0.000000624 0.000000701 29 6 0.000002655 -0.000000453 0.000000869 30 6 0.000002071 -0.000000482 0.000000561 31 6 0.000003106 -0.000000811 0.000000746 32 1 -0.000001596 -0.000000255 -0.000000777 33 1 -0.000002528 -0.000000661 -0.000001260 34 1 -0.000001924 0.000001462 0.000000010 35 1 -0.000000186 0.000002670 0.000001217 36 1 0.000000780 -0.000000168 0.000000164 37 1 -0.000000893 -0.000000491 -0.000000566 38 1 0.000000133 -0.000000660 -0.000000242 39 1 0.000001335 -0.000000776 0.000000118 40 1 0.000003388 -0.000000465 0.000001098 41 1 0.000002184 -0.000000289 0.000000686 42 1 0.000000133 -0.000001119 -0.000000489 43 1 -0.000000907 -0.000001449 -0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000057 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 DE= -9.55D-12 DEPred=-3.31D-11 R= 2.89D-01 Trust test= 2.89D-01 RLast= 2.04D-04 DXMaxT set to 1.55D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00318 0.00519 0.00617 0.01101 Eigenvalues --- 0.01168 0.01371 0.01508 0.01614 0.01839 Eigenvalues --- 0.01857 0.01875 0.01923 0.02069 0.02118 Eigenvalues --- 0.02124 0.02182 0.02186 0.02190 0.02223 Eigenvalues --- 0.02226 0.02237 0.02242 0.02254 0.02258 Eigenvalues --- 0.02282 0.02353 0.02480 0.02484 0.02504 Eigenvalues --- 0.02619 0.03607 0.04594 0.05184 0.05420 Eigenvalues --- 0.05578 0.06263 0.06452 0.07077 0.07423 Eigenvalues --- 0.07947 0.08358 0.09171 0.12057 0.12773 Eigenvalues --- 0.15403 0.15742 0.15924 0.15968 0.15997 Eigenvalues --- 0.16002 0.16007 0.16009 0.16048 0.16090 Eigenvalues --- 0.16109 0.16534 0.19886 0.22011 0.22117 Eigenvalues --- 0.22920 0.23010 0.23364 0.23654 0.23823 Eigenvalues --- 0.23907 0.24162 0.24452 0.24889 0.25008 Eigenvalues --- 0.25069 0.25527 0.25742 0.25886 0.26272 Eigenvalues --- 0.28352 0.28441 0.32982 0.34019 0.34886 Eigenvalues --- 0.34975 0.35365 0.35512 0.35771 0.35824 Eigenvalues --- 0.35877 0.35927 0.35953 0.36059 0.36202 Eigenvalues --- 0.36318 0.36456 0.36883 0.38156 0.40455 Eigenvalues --- 0.41081 0.41408 0.42078 0.42326 0.42963 Eigenvalues --- 0.43790 0.45391 0.45667 0.46218 0.46713 Eigenvalues --- 0.46990 0.47275 0.47415 0.48682 0.49734 Eigenvalues --- 0.50293 0.52208 0.52306 0.52527 0.53179 Eigenvalues --- 0.54194 0.54786 0.55890 0.56575 0.57624 Eigenvalues --- 0.60931 0.67505 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.58665361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28824 0.71176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 -0.00000 0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 -0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 -0.00000 0.00000 -0.00000 2.66051 R7 2.56483 0.00000 -0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 -0.00000 0.00000 -0.00000 2.49026 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 -0.00000 0.00000 2.53979 R12 2.71941 -0.00000 -0.00000 0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 -0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 -0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93946 -0.00000 0.00000 -0.00000 0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 0.00000 -0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 0.00000 2.63452 R24 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 -0.00000 0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 -0.00000 0.00000 -0.00000 2.61688 R29 2.05240 0.00000 -0.00000 0.00000 0.00000 2.05240 R30 2.58130 0.00000 0.00000 -0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 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1.78507 0.00000 -0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 0.00000 2.10712 A7 2.25349 -0.00000 -0.00000 0.00000 -0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 -0.00000 0.00000 0.00000 2.12190 A12 1.92448 0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 -0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 -0.00000 0.00000 1.87873 A17 1.91742 0.00000 -0.00000 0.00000 -0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 -0.00000 0.00000 -0.00000 1.88817 A20 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A21 1.83135 0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 -0.00000 0.00000 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0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05172 -0.00000 -0.00000 -0.00000 -0.00000 -0.05172 D61 0.05265 -0.00000 0.00000 -0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 -0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 -0.00000 -0.00000 0.00000 0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 -0.00000 0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 -0.00000 0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 -0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00001 -0.00000 0.00001 0.08588 D72 -3.11531 0.00000 0.00001 -0.00000 0.00001 -3.11530 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00001 -0.00000 0.00000 0.01692 D75 0.00190 -0.00000 -0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 0.00000 3.13371 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-0.00383 D95 -0.00096 0.00000 -0.00000 0.00000 0.00000 -0.00096 D96 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 -0.00000 0.00000 -0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 -0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.364981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233344 5.344308 7.762074 2 9 0 -0.192804 7.364502 1.408824 3 9 0 2.988635 10.101256 4.849797 4 8 0 2.753305 5.899695 5.089460 5 1 0 1.810216 5.708271 5.017223 6 7 0 4.879513 6.223225 1.535624 7 7 0 4.822766 8.231664 2.565764 8 7 0 4.702743 7.230418 3.465414 9 7 0 1.899193 7.717134 8.766761 10 7 0 -0.129061 9.168656 15.927187 11 6 0 4.929768 7.575336 1.428896 12 6 0 4.726992 6.045088 2.832379 13 6 0 4.435480 7.514593 4.850576 14 6 0 2.939400 7.292769 5.172213 15 6 0 2.056322 8.057333 4.144989 16 6 0 1.276529 7.346200 3.234054 17 6 0 0.555192 8.056946 2.292430 18 6 0 0.538583 9.448507 2.268184 19 6 0 1.343679 10.156662 3.144538 20 6 0 2.093876 9.443098 4.035540 21 6 0 2.584506 7.821475 6.499728 22 6 0 2.229479 7.105357 7.620682 23 6 0 1.796162 5.502945 9.373472 24 6 0 1.660166 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084686 6.438179 12.147080 27 6 0 0.722405 6.908534 13.395449 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744811 9.175771 12.537576 30 6 0 1.106519 8.695418 11.294138 31 6 0 0.175605 8.770774 14.882161 32 1 0 5.055393 8.089316 0.490454 33 1 0 4.634179 5.108353 3.353482 34 1 0 1.258244 6.267564 3.202139 35 1 0 -0.146283 9.934183 1.579237 36 1 0 2.592001 8.895555 6.618911 37 1 0 1.648508 4.628801 9.985848 38 1 0 1.217900 5.374849 12.012014 39 1 0 0.573446 6.221113 14.214740 40 1 0 0.611170 10.235626 12.696366 41 1 0 1.258277 9.376604 10.470354 42 1 0 4.713457 8.545384 5.033828 43 1 0 5.020853 6.851112 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094446 0.000000 3 F 5.628533 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801020 4.446991 4.551375 0.965027 0.000000 6 N 6.822272 5.200672 5.440431 4.153936 4.669829 7 N 6.484102 5.219810 3.475085 4.011208 4.631697 8 N 5.302512 5.311678 3.618894 2.865075 3.618253 9 N 2.598337 7.657679 4.713123 4.189885 4.254701 10 N 9.320712 14.630171 11.545490 11.681202 11.608720 11 C 7.235837 5.126947 4.674487 4.576515 5.108192 12 C 5.568776 5.288832 4.852253 3.001831 3.659859 13 C 4.246924 5.769679 2.963812 2.344073 3.191015 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524948 3.609041 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079335 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045657 4.812861 19 C 6.728440 3.629001 2.369991 4.887897 4.848999 20 C 5.541352 4.055750 1.377237 3.755170 3.872092 21 C 2.802354 5.817180 2.843061 2.389684 2.694991 22 C 1.766720 6.672465 4.150848 2.852210 2.984230 23 C 1.677169 8.417660 6.559732 4.407527 4.361108 24 C 2.557299 8.559291 6.029034 4.879373 4.869719 25 C 3.983313 9.786923 7.035964 6.335608 6.300968 26 C 4.663072 10.853580 8.384121 7.272156 7.203750 27 C 6.038597 12.030158 9.399864 8.609981 8.533384 28 C 6.743146 12.242461 9.258689 9.102423 9.042738 29 C 6.300894 11.314104 8.061836 8.381000 8.349512 30 C 4.997514 10.058778 6.859174 7.001857 6.986980 31 C 8.165207 13.551537 10.503887 10.525428 10.457910 32 H 8.268947 5.377019 5.227166 5.589714 6.057408 33 H 5.025472 5.672007 5.465881 2.679091 3.332072 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102808 2.177337 3.367554 3.651763 37 H 2.408143 9.189115 7.623826 5.177873 5.087105 38 H 4.369674 10.880094 8.761950 7.110182 7.027739 39 H 6.720190 12.879673 10.420691 9.387536 9.294457 40 H 7.134682 11.674688 8.199941 9.014104 8.994659 41 H 4.954286 9.394973 5.925362 6.578603 6.595296 42 H 4.882743 6.213416 2.330153 3.293169 4.059346 43 H 3.902822 6.636998 3.885238 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016732 0.000000 10 N 15.520260 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317074 2.077959 7.940324 15.437968 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258257 3.349951 2.454879 3.766018 11.340365 15 C 4.259477 3.190228 2.854673 4.636939 12.034581 16 C 4.138506 3.715704 3.435968 5.579978 12.900103 17 C 4.757630 4.279886 4.388760 6.621085 13.697106 18 C 5.457359 4.463573 4.867598 6.861517 13.678173 19 C 5.528351 4.018039 4.466450 6.153802 12.905085 20 C 4.937301 3.327860 3.468023 5.039971 12.100745 21 C 5.697701 4.544682 3.747444 2.370650 9.902289 22 C 6.695430 5.791883 4.837244 1.340469 8.877947 23 C 8.453267 7.934175 6.807167 2.298117 7.752103 24 C 8.844085 7.969741 6.992064 1.332971 6.837549 25 C 10.264088 9.270737 8.353269 2.431061 5.370234 26 C 11.271642 10.439897 9.438712 3.704821 4.818496 27 C 12.585971 11.655287 10.702911 4.843905 3.498977 28 C 12.976311 11.827160 10.997162 5.043951 2.586979 29 C 12.118426 10.814716 10.087306 4.204672 3.500452 30 C 10.750620 9.497898 8.738876 2.823651 4.818274 31 C 14.378693 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116481 8.865516 16.319812 33 H 2.146564 3.226630 2.126120 6.602232 14.045375 34 H 3.986581 4.119281 3.586220 5.785939 13.125083 35 H 6.247539 5.344460 5.863537 7.794856 14.368368 36 H 6.181737 4.673871 4.143966 2.545962 9.701689 37 H 9.186287 8.838223 7.655901 3.329687 7.685672 38 H 11.130225 10.506574 9.414437 4.059818 5.615680 39 H 13.390378 12.561755 11.559316 5.803116 3.480517 40 H 12.604773 11.152691 10.534834 4.841859 3.482035 41 H 10.143301 8.746371 8.095655 2.463096 5.634268 42 H 4.202075 2.490323 2.046747 4.747723 11.937492 43 H 4.000112 3.234045 2.078033 4.612350 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248980 3.197970 1.546257 0.000000 15 C 3.983236 3.592290 2.540238 1.555498 0.000000 16 C 4.081329 3.709438 3.552530 2.554301 1.394127 17 C 4.484924 4.662942 4.679197 3.815961 2.384400 18 C 4.847234 5.426264 5.059108 4.341026 2.785909 19 C 4.739905 5.333787 4.410252 3.854825 2.432271 20 C 4.280819 4.464008 3.141102 2.575044 1.390588 21 C 5.592331 4.603829 2.497995 1.472337 2.424748 22 C 6.771311 5.503597 3.564745 2.556191 3.607865 23 C 8.788093 7.188155 5.609752 4.707551 5.824913 24 C 8.969162 7.608756 5.669431 4.773104 5.746762 25 C 10.325553 9.034231 6.989848 6.140869 7.021120 26 C 11.443655 10.009223 8.100954 7.267671 8.221873 27 C 12.702162 11.329638 9.336439 8.525510 9.416480 28 C 12.948794 11.758383 9.598526 8.809876 9.571112 29 C 11.978231 10.947592 8.687377 7.912679 8.567758 30 C 10.639304 9.577757 7.348184 6.542540 7.240139 31 C 14.318571 13.165930 10.970744 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199114 4.727692 33 H 3.142835 1.075934 2.840909 3.309340 3.996037 34 H 4.281909 3.495487 3.790416 2.785412 2.174665 35 H 5.599379 6.359578 6.127693 5.422913 3.867443 36 H 5.843320 5.198189 2.903873 2.186903 2.666432 37 H 9.626534 7.915494 6.516596 5.651036 6.785041 38 H 11.429020 9.850311 8.137415 7.309231 8.353967 39 H 13.575318 12.117799 10.211560 9.408160 10.342655 40 H 12.356509 11.480367 9.142526 8.407969 8.942007 41 H 9.923324 9.026053 6.718898 5.936230 6.510575 42 H 3.739427 3.331372 1.083228 2.176115 2.844046 43 H 4.119901 2.786594 1.087940 2.150461 3.469200 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973831 4.272008 2.990418 22 C 4.495401 5.665600 6.082657 5.489169 4.282133 23 C 6.431179 7.629159 8.223994 7.788545 6.641306 24 C 6.545370 7.634432 7.998962 7.393611 6.290135 25 C 7.850305 8.852057 9.098712 8.430216 7.405388 26 C 8.961213 10.000744 10.341802 9.743713 8.708907 27 C 10.185900 11.163505 11.414958 10.771142 9.793510 28 C 10.427604 11.304068 11.386120 10.646327 9.752008 29 C 9.496608 10.307800 10.275082 9.463083 8.612552 30 C 8.173998 9.041147 9.075105 8.282961 7.363500 31 C 11.786426 12.615664 12.637384 11.876737 11.035441 32 H 4.728570 4.847677 5.040764 5.009481 4.813621 33 H 4.036835 5.143750 6.065370 6.029633 5.070341 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842634 3.901277 2.687329 37 H 7.287616 8.493303 9.166451 8.800778 7.666940 38 H 8.996791 10.104610 10.582929 10.075400 8.996784 39 H 11.060543 12.062839 12.374873 11.774174 10.784665 40 H 9.915989 10.629754 10.458097 9.580199 8.822495 41 H 7.515777 8.313498 8.233997 7.367724 6.489181 42 H 4.060751 5.004498 5.088613 4.185814 2.943582 43 H 4.396091 5.619595 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775642 2.414075 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467576 0.000000 26 C 6.004627 4.716349 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315411 5.204218 4.250609 2.783256 29 C 6.455556 5.537752 4.960498 3.745548 2.413854 30 C 5.092601 4.157356 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678594 4.211264 32 H 6.502952 7.732666 9.809174 9.939384 11.272772 33 H 4.632607 5.289575 6.667107 7.264844 8.713821 34 H 3.879137 4.600948 6.241742 6.585052 7.952693 35 H 6.010988 7.081353 9.173825 8.918116 9.959518 36 H 1.080699 2.083214 4.441933 3.854526 4.912557 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827188 2.704201 2.736355 2.159499 39 H 8.131847 6.856087 5.044668 4.638504 3.393213 40 H 6.936895 6.179003 5.902889 4.610728 3.394510 41 H 4.465778 3.771263 4.061736 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868272 7.063596 43 H 2.812448 3.524691 5.229448 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424559 13.664111 13.857844 12.841131 11.518704 33 H 9.575734 10.926286 11.472344 10.771195 9.400289 34 H 8.948251 10.227490 10.609006 9.791408 8.449730 35 H 11.198957 12.228330 12.148254 11.020637 9.873366 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291779 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258731 9.408745 9.522625 8.511978 7.226616 43 H 7.750201 9.004276 9.370706 8.570115 7.244694 31 32 33 34 35 31 C 0.000000 32 H 15.211770 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994211 5.009027 3.572620 0.000000 35 H 13.357580 5.625515 7.020641 4.248600 0.000000 36 H 8.610217 6.654044 5.401520 4.512158 5.828830 37 H 6.580218 10.665108 7.289202 6.989747 10.101458 38 H 4.566884 12.443513 9.311936 8.855082 11.466969 39 H 2.665426 14.557955 11.648807 11.033970 13.189422 40 H 2.667060 13.165943 11.391357 10.310411 11.146980 41 H 4.582931 10.755166 8.959048 7.905256 9.018628 42 H 10.845855 4.578991 3.826621 4.525709 6.122094 43 H 10.746818 5.144516 2.779246 4.438796 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585521 2.201672 0.000000 39 H 8.302037 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788388 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424149 10.335912 8.854387 43 H 3.371640 6.048259 7.698164 9.818797 9.106259 41 42 43 41 H 0.000000 42 H 6.494998 0.000000 43 H 6.738145 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356111 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0423502730 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0071592569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000067 -0.000037 0.000021 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3201. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2674 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3201. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2674 236. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001214 -0.000000380 -0.000000468 2 9 -0.000001764 0.000002790 0.000000637 3 9 0.000001068 0.000000018 0.000000455 4 8 -0.000001724 0.000000077 -0.000000590 5 1 -0.000001730 0.000000636 -0.000000367 6 7 -0.000002582 -0.000000541 -0.000001206 7 7 -0.000000788 -0.000000770 -0.000000766 8 7 -0.000001160 -0.000000684 -0.000000688 9 7 0.000000614 -0.000000305 0.000000000 10 7 0.000003697 -0.000000748 0.000001068 11 6 -0.000001682 -0.000000129 -0.000000777 12 6 -0.000002055 -0.000000553 -0.000001248 13 6 -0.000000833 -0.000000843 -0.000000788 14 6 -0.000000748 0.000000002 -0.000000007 15 6 -0.000000452 0.000000776 0.000000116 16 6 -0.000001208 0.000001521 0.000000173 17 6 -0.000001197 0.000002139 0.000000532 18 6 -0.000000129 0.000002059 0.000000964 19 6 0.000000484 0.000001443 0.000000873 20 6 0.000000062 0.000000587 0.000000497 21 6 0.000000050 -0.000000347 -0.000000273 22 6 -0.000000066 -0.000000043 0.000000159 23 6 -0.000000478 -0.000000269 -0.000000606 24 6 0.000000291 -0.000000383 0.000000062 25 6 0.000001130 -0.000000435 0.000000182 26 6 0.000000895 -0.000000619 -0.000000131 27 6 0.000001500 -0.000000599 0.000000337 28 6 0.000002461 -0.000000655 0.000000613 29 6 0.000002651 -0.000000426 0.000000808 30 6 0.000002033 -0.000000494 0.000000526 31 6 0.000003049 -0.000000707 0.000000959 32 1 -0.000001606 -0.000000272 -0.000000776 33 1 -0.000002551 -0.000000649 -0.000001296 34 1 -0.000001943 0.000001429 0.000000036 35 1 -0.000000182 0.000002692 0.000001243 36 1 0.000000725 -0.000000123 0.000000169 37 1 -0.000000890 -0.000000464 -0.000000561 38 1 0.000000158 -0.000000668 -0.000000257 39 1 0.000001340 -0.000000790 0.000000142 40 1 0.000003370 -0.000000439 0.000001104 41 1 0.000002166 -0.000000289 0.000000692 42 1 0.000000111 -0.000001116 -0.000000529 43 1 -0.000000871 -0.000001430 -0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001158 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 0.000000052 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 DE= -3.59D-11 DEPred=-3.36D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.47D-04 DXMaxT set to 1.55D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00089 0.00348 0.00518 0.00613 0.01089 Eigenvalues --- 0.01170 0.01371 0.01506 0.01616 0.01839 Eigenvalues --- 0.01849 0.01872 0.01927 0.02066 0.02118 Eigenvalues --- 0.02124 0.02172 0.02183 0.02187 0.02223 Eigenvalues --- 0.02225 0.02234 0.02241 0.02254 0.02258 Eigenvalues --- 0.02277 0.02354 0.02480 0.02485 0.02501 Eigenvalues --- 0.02619 0.03600 0.04628 0.05147 0.05440 Eigenvalues --- 0.05575 0.06301 0.06439 0.07068 0.07372 Eigenvalues --- 0.07942 0.08355 0.09180 0.12019 0.12759 Eigenvalues --- 0.15208 0.15732 0.15906 0.15967 0.15985 Eigenvalues --- 0.16002 0.16006 0.16007 0.16044 0.16090 Eigenvalues --- 0.16114 0.16523 0.19859 0.21989 0.22111 Eigenvalues --- 0.22925 0.23000 0.23332 0.23625 0.23801 Eigenvalues --- 0.23896 0.24213 0.24375 0.24873 0.25008 Eigenvalues --- 0.25066 0.25489 0.25734 0.25861 0.26295 Eigenvalues --- 0.28355 0.28439 0.32944 0.33831 0.34818 Eigenvalues --- 0.34894 0.35373 0.35516 0.35771 0.35827 Eigenvalues --- 0.35876 0.35913 0.35956 0.36070 0.36231 Eigenvalues --- 0.36321 0.36442 0.36866 0.38177 0.40444 Eigenvalues --- 0.41011 0.41460 0.41888 0.42346 0.42963 Eigenvalues --- 0.43795 0.45385 0.45564 0.46210 0.46682 Eigenvalues --- 0.46988 0.47273 0.47418 0.48730 0.49710 Eigenvalues --- 0.50331 0.52034 0.52219 0.52514 0.53235 Eigenvalues --- 0.54188 0.54859 0.55856 0.56625 0.57575 Eigenvalues --- 0.60756 0.67444 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.24357024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.93243216D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19332 -0.00000 0.00000 -0.00000 -0.00000 2.19332 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 -0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08064 D3 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12778 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 -0.00000 0.00000 -0.00000 -0.00000 3.03192 D19 -0.11254 -0.00000 0.00000 -0.00000 -0.00000 -0.11254 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00000 -0.00000 -0.34793 D22 -2.44058 0.00000 0.00000 -0.00000 -0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 0.00000 0.00000 0.00000 0.00000 1.23470 D39 -0.06885 -0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 -0.00000 -0.00000 -3.12383 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09616 -0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02626 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05172 -0.00000 0.00000 0.00000 0.00000 -0.05172 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 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0.00000 0.00000 0.06368 D82 -3.07686 -0.00000 0.00000 0.00000 0.00000 -3.07685 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.124928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233343 5.344308 7.762074 2 9 0 -0.192802 7.364502 1.408825 3 9 0 2.988637 10.101256 4.849800 4 8 0 2.753305 5.899695 5.089460 5 1 0 1.810217 5.708272 5.017222 6 7 0 4.879509 6.223224 1.535622 7 7 0 4.822763 8.231664 2.565762 8 7 0 4.702745 7.230417 3.465413 9 7 0 1.899194 7.717134 8.766761 10 7 0 -0.129063 9.168656 15.927186 11 6 0 4.929761 7.575336 1.428894 12 6 0 4.726993 6.045088 2.832378 13 6 0 4.435482 7.514593 4.850575 14 6 0 2.939402 7.292769 5.172214 15 6 0 2.056324 8.057333 4.144991 16 6 0 1.276530 7.346200 3.234056 17 6 0 0.555194 8.056946 2.292432 18 6 0 0.538585 9.448507 2.268187 19 6 0 1.343680 10.156662 3.144541 20 6 0 2.093876 9.443098 4.035544 21 6 0 2.584510 7.821475 6.499729 22 6 0 2.229481 7.105357 7.620683 23 6 0 1.796160 5.502946 9.373471 24 6 0 1.660166 6.848508 9.749189 25 6 0 1.279217 7.323970 11.084326 26 6 0 1.084687 6.438180 12.147079 27 6 0 0.722405 6.908534 13.395448 28 6 0 0.550625 8.280952 13.594277 29 6 0 0.744809 9.175771 12.537575 30 6 0 1.106518 8.695418 11.294137 31 6 0 0.175603 8.770774 14.882160 32 1 0 5.055383 8.089316 0.490452 33 1 0 4.634184 5.108353 3.353482 34 1 0 1.258245 6.267565 3.202141 35 1 0 -0.146282 9.934183 1.579239 36 1 0 2.592005 8.895555 6.618912 37 1 0 1.648505 4.628801 9.985847 38 1 0 1.217902 5.374849 12.012013 39 1 0 0.573447 6.221114 14.214740 40 1 0 0.611167 10.235626 12.696365 41 1 0 1.258275 9.376604 10.470352 42 1 0 4.713460 8.545383 5.033827 43 1 0 5.020855 6.851111 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801021 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200666 5.440432 4.153936 4.669825 7 N 6.484102 5.219805 3.475086 4.011208 4.631695 8 N 5.302513 5.311677 3.618895 2.865077 3.618253 9 N 2.598338 7.657677 4.713121 4.189885 4.254702 10 N 9.320712 14.630169 11.545487 11.681201 11.608720 11 C 7.235836 5.126939 4.674487 4.576514 5.108188 12 C 5.568777 5.288831 4.852254 3.001833 3.659859 13 C 4.246926 5.769678 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456259 2.517825 16 C 5.042421 2.343233 3.623847 2.777727 2.479377 17 C 6.331790 1.348976 4.079336 4.160384 3.809965 18 C 7.063955 2.369917 3.618503 5.045656 4.812858 19 C 6.728437 3.629001 2.369992 4.887896 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817180 2.843059 2.389684 2.694992 22 C 1.766720 6.672464 4.150846 2.852210 2.984231 23 C 1.677169 8.417657 6.559730 4.407526 4.361108 24 C 2.557299 8.559288 6.029032 4.879372 4.869720 25 C 3.983313 9.786920 7.035961 6.335607 6.300968 26 C 4.663072 10.853577 8.384118 7.272155 7.203750 27 C 6.038597 12.030156 9.399861 8.609980 8.533384 28 C 6.743146 12.242459 9.258687 9.102422 9.042739 29 C 6.300893 11.314101 8.061834 8.380999 8.349512 30 C 4.997514 10.058775 6.859171 7.001856 6.986981 31 C 8.165206 13.551534 10.503885 10.525427 10.457910 32 H 8.268946 5.377007 5.227165 5.589712 6.057402 33 H 5.025475 5.672009 5.465883 2.679095 3.332075 34 H 4.753547 2.554367 4.517325 2.435674 1.977878 35 H 8.059592 2.575746 4.533453 6.083285 5.788431 36 H 3.747908 6.102809 2.177335 3.367554 3.651764 37 H 2.408143 9.189111 7.623824 5.177871 5.087105 38 H 4.369673 10.880092 8.761947 7.110181 7.027739 39 H 6.720189 12.879671 10.420688 9.387535 9.294457 40 H 7.134681 11.674685 8.199939 9.014103 8.994659 41 H 4.954286 9.394969 5.925359 6.578603 6.595296 42 H 4.882744 6.213415 2.330155 3.293170 4.059347 43 H 3.902824 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016733 0.000000 10 N 15.520261 14.280273 13.505514 7.582376 0.000000 11 C 1.357248 1.317074 2.077960 7.940324 15.437968 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670149 12.093895 14 C 4.258256 3.349950 2.454880 3.766018 11.340364 15 C 4.259476 3.190226 2.854673 4.636937 12.034579 16 C 4.138503 3.715700 3.435968 5.579976 12.900100 17 C 4.757625 4.279881 4.388760 6.621083 13.697103 18 C 5.457355 4.463568 4.867597 6.861514 13.678170 19 C 5.528349 4.018037 4.466451 6.153800 12.905082 20 C 4.937301 3.327860 3.468025 5.039967 12.100741 21 C 5.697700 4.544682 3.747444 2.370650 9.902289 22 C 6.695430 5.791883 4.837245 1.340469 8.877946 23 C 8.453267 7.934175 6.807168 2.298117 7.752103 24 C 8.844085 7.969741 6.992066 1.332971 6.837549 25 C 10.264088 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439897 9.438713 3.704820 4.818496 27 C 12.585971 11.655287 10.702911 4.843905 3.498978 28 C 12.976311 11.827161 10.997163 5.043950 2.586979 29 C 12.118426 10.814717 10.087307 4.204671 3.500453 30 C 10.750620 9.497899 8.738878 2.823651 4.818274 31 C 14.378694 13.174992 12.377795 6.440421 1.158970 32 H 2.146068 2.093152 3.116481 8.865515 16.319811 33 H 2.146564 3.226629 2.126120 6.602235 14.045377 34 H 3.986578 4.119278 3.586220 5.785937 13.125080 35 H 6.247534 5.344455 5.863536 7.794854 14.368365 36 H 6.181736 4.673869 4.143966 2.545962 9.701689 37 H 9.186287 8.838223 7.655902 3.329687 7.685672 38 H 11.130224 10.506574 9.414438 4.059818 5.615680 39 H 13.390377 12.561755 11.559317 5.803116 3.480517 40 H 12.604773 11.152691 10.534835 4.841859 3.482035 41 H 10.143301 8.746372 8.095657 2.463096 5.634269 42 H 4.202076 2.490324 2.046747 4.747724 11.937494 43 H 4.000112 3.234046 2.078033 4.612352 11.872691 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248979 3.197971 1.546258 0.000000 15 C 3.983233 3.592291 2.540238 1.555498 0.000000 16 C 4.081324 3.709438 3.552529 2.554301 1.394127 17 C 4.484918 4.662941 4.679196 3.815961 2.384400 18 C 4.847227 5.426264 5.059107 4.341026 2.785909 19 C 4.739902 5.333788 4.410252 3.854825 2.432271 20 C 4.280818 4.464010 3.141102 2.575044 1.390587 21 C 5.592330 4.603829 2.497996 1.472336 2.424748 22 C 6.771310 5.503599 3.564746 2.556191 3.607864 23 C 8.788092 7.188156 5.609753 4.707550 5.824911 24 C 8.969161 7.608757 5.669433 4.773103 5.746759 25 C 10.325552 9.034232 6.989849 6.140868 7.021118 26 C 11.443654 10.009224 8.100954 7.267670 8.221870 27 C 12.702161 11.329639 9.336440 8.525508 9.416477 28 C 12.948794 11.758384 9.598528 8.809875 9.571110 29 C 11.978230 10.947594 8.687378 7.912678 8.567756 30 C 10.639304 9.577758 7.348186 6.542540 7.240136 31 C 14.318570 13.165932 10.970745 10.203242 10.923961 32 H 1.077326 3.125913 4.441313 5.199112 4.727688 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281904 3.495487 3.790415 2.785412 2.174664 35 H 5.599373 6.359577 6.127692 5.422913 3.867443 36 H 5.843318 5.198189 2.903872 2.186903 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429018 9.850312 8.137415 7.309229 8.353964 39 H 13.575317 12.117800 10.211561 9.408159 10.342653 40 H 12.356508 11.480369 9.142528 8.407968 8.942004 41 H 9.923323 9.026054 6.718901 5.936230 6.510573 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677062 4.973831 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489167 4.282131 23 C 6.431176 7.629156 8.223990 7.788542 6.641303 24 C 6.545368 7.634429 7.998959 7.393607 6.290131 25 C 7.850302 8.852054 9.098709 8.430213 7.405384 26 C 8.961210 10.000741 10.341799 9.743709 8.708904 27 C 10.185897 11.163502 11.414955 10.771138 9.793506 28 C 10.427602 11.304065 11.386116 10.646323 9.752004 29 C 9.496606 10.307796 10.275079 9.463079 8.612548 30 C 8.173995 9.041144 9.075101 8.282957 7.363496 31 C 11.786424 12.615661 12.637381 11.876733 11.035438 32 H 4.728563 4.847668 5.040755 5.009476 4.813619 33 H 4.036838 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842634 3.901276 2.687327 37 H 7.287613 8.493299 9.166448 8.800774 7.666937 38 H 8.996788 10.104607 10.582926 10.075397 8.996780 39 H 11.060541 12.062837 12.374870 11.774171 10.784661 40 H 9.915986 10.629750 10.458094 9.580195 8.822491 41 H 7.515774 8.313495 8.233993 7.367720 6.489177 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727941 6.606857 5.678593 4.211264 32 H 6.502951 7.732664 9.809173 9.939383 11.272771 33 H 4.632609 5.289577 6.667110 7.264847 8.713823 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173821 8.918113 9.959515 36 H 1.080699 2.083214 4.441932 3.854526 4.912557 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183759 4.827187 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936895 6.179003 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864667 6.049758 5.868273 7.063597 43 H 2.812449 3.524693 5.229451 5.430409 6.752139 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857842 12.841130 11.518702 33 H 9.575736 10.926288 11.472346 10.771197 9.400291 34 H 8.948248 10.227487 10.609003 9.791405 8.449727 35 H 11.198953 12.228326 12.148250 11.020633 9.873362 36 H 6.234688 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250173 5.291779 4.306130 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258732 9.408746 9.522626 8.511980 7.226618 43 H 7.750203 9.004278 9.370709 8.570118 7.244697 31 32 33 34 35 31 C 0.000000 32 H 15.211769 0.000000 33 H 12.891962 4.154575 0.000000 34 H 11.994208 5.009021 3.572624 0.000000 35 H 13.357576 5.625505 7.020643 4.248599 0.000000 36 H 8.610218 6.654042 5.401521 4.512158 5.828830 37 H 6.580218 10.665107 7.289205 6.989743 10.101455 38 H 4.566884 12.443511 9.311937 8.855079 11.466966 39 H 2.665426 14.557953 11.648809 11.033967 13.189419 40 H 2.667060 13.165942 11.391359 10.310408 11.146976 41 H 4.582931 10.755164 8.959050 7.905253 9.018623 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746821 5.144517 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585520 2.201672 0.000000 39 H 8.302037 4.644862 2.446117 0.000000 40 H 6.531076 6.313436 4.946071 4.292225 0.000000 41 H 4.104125 4.788388 4.288635 4.944345 2.472205 42 H 2.671270 7.018266 8.424149 10.335912 8.854389 43 H 3.371640 6.048261 7.698165 9.818799 9.106262 41 42 43 41 H 0.000000 42 H 6.495001 0.000000 43 H 6.738148 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425849904 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073939695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000002 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2414 2020. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3196 1001. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 2 cycles NFock= 2 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001140 -0.000000326 -0.000000488 2 9 -0.000001766 0.000002811 0.000000673 3 9 0.000001016 0.000000053 0.000000472 4 8 -0.000001505 0.000000037 -0.000000580 5 1 -0.000001725 0.000000693 -0.000000322 6 7 -0.000002427 -0.000000474 -0.000001098 7 7 -0.000000944 -0.000000650 -0.000000684 8 7 -0.000001159 -0.000000784 -0.000000837 9 7 0.000000680 -0.000000390 0.000000049 10 7 0.000003686 -0.000000767 0.000001049 11 6 -0.000001639 -0.000000197 -0.000000800 12 6 -0.000002276 -0.000000583 -0.000001126 13 6 -0.000000745 -0.000000955 -0.000000784 14 6 -0.000000702 0.000000018 -0.000000272 15 6 -0.000000556 0.000000697 0.000000197 16 6 -0.000001249 0.000001470 0.000000161 17 6 -0.000001093 0.000002102 0.000000532 18 6 -0.000000252 0.000002095 0.000001016 19 6 0.000000473 0.000001478 0.000000865 20 6 0.000000216 0.000000648 0.000000265 21 6 0.000000030 -0.000000229 -0.000000188 22 6 -0.000000171 -0.000000035 -0.000000053 23 6 -0.000000531 -0.000000325 -0.000000451 24 6 0.000000383 -0.000000414 0.000000072 25 6 0.000001067 -0.000000462 0.000000190 26 6 0.000000871 -0.000000589 -0.000000032 27 6 0.000001511 -0.000000689 0.000000290 28 6 0.000002448 -0.000000660 0.000000605 29 6 0.000002679 -0.000000434 0.000000765 30 6 0.000002001 -0.000000459 0.000000563 31 6 0.000003075 -0.000000660 0.000000991 32 1 -0.000001600 -0.000000249 -0.000000762 33 1 -0.000002589 -0.000000678 -0.000001322 34 1 -0.000001932 0.000001476 -0.000000034 35 1 -0.000000147 0.000002710 0.000001244 36 1 0.000000730 -0.000000183 0.000000189 37 1 -0.000000913 -0.000000406 -0.000000577 38 1 0.000000150 -0.000000640 -0.000000240 39 1 0.000001334 -0.000000785 0.000000158 40 1 0.000003370 -0.000000429 0.000001115 41 1 0.000002174 -0.000000297 0.000000714 42 1 0.000000039 -0.000001106 -0.000000506 43 1 -0.000000870 -0.000001431 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000027 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 29 DE= 5.00D-12 DEPred=-2.12D-12 R=-2.35D+00 Trust test=-2.35D+00 RLast= 1.41D-05 DXMaxT set to 7.75D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00089 0.00341 0.00514 0.00612 0.01082 Eigenvalues --- 0.01167 0.01360 0.01512 0.01618 0.01839 Eigenvalues --- 0.01846 0.01874 0.01937 0.02069 0.02118 Eigenvalues --- 0.02124 0.02178 0.02183 0.02187 0.02223 Eigenvalues --- 0.02225 0.02229 0.02243 0.02254 0.02258 Eigenvalues --- 0.02281 0.02353 0.02480 0.02485 0.02500 Eigenvalues --- 0.02623 0.03592 0.04612 0.05146 0.05451 Eigenvalues --- 0.05571 0.06323 0.06445 0.07093 0.07392 Eigenvalues --- 0.07944 0.08354 0.09171 0.12037 0.12756 Eigenvalues --- 0.15208 0.15728 0.15901 0.15966 0.15987 Eigenvalues --- 0.16002 0.16006 0.16009 0.16047 0.16091 Eigenvalues --- 0.16114 0.16590 0.19813 0.22001 0.22159 Eigenvalues --- 0.22938 0.23000 0.23285 0.23605 0.23791 Eigenvalues --- 0.23918 0.24229 0.24417 0.24864 0.25011 Eigenvalues --- 0.25073 0.25531 0.25719 0.25858 0.26305 Eigenvalues --- 0.28379 0.28489 0.32879 0.33817 0.34740 Eigenvalues --- 0.34898 0.35374 0.35518 0.35775 0.35828 Eigenvalues --- 0.35875 0.35909 0.35957 0.36077 0.36244 Eigenvalues --- 0.36319 0.36449 0.36846 0.38246 0.40397 Eigenvalues --- 0.41095 0.41501 0.42016 0.42361 0.42964 Eigenvalues --- 0.43817 0.45385 0.45598 0.46210 0.46685 Eigenvalues --- 0.47016 0.47276 0.47428 0.48816 0.49716 Eigenvalues --- 0.50330 0.52110 0.52217 0.52512 0.53241 Eigenvalues --- 0.54193 0.54914 0.55904 0.56675 0.57552 Eigenvalues --- 0.60714 0.67409 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.50301507D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.93839005D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19332 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 -0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 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D45 0.10582 -0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05172 -0.00000 0.00000 -0.00000 -0.00000 -0.05172 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08825 -0.00000 0.00000 -0.00002 -0.00002 -3.08827 D80 0.05441 -0.00000 0.00000 -0.00002 -0.00002 0.05439 D81 0.06368 -0.00000 0.00000 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0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.104449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192799 7.364494 1.408821 3 9 0 2.988629 10.101257 4.849799 4 8 0 2.753307 5.899695 5.089461 5 1 0 1.810219 5.708270 5.017224 6 7 0 4.879512 6.223228 1.535624 7 7 0 4.822762 8.231668 2.565763 8 7 0 4.702744 7.230421 3.465415 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129060 9.168657 15.927188 11 6 0 4.929763 7.575340 1.428896 12 6 0 4.726994 6.045091 2.832380 13 6 0 4.435479 7.514597 4.850576 14 6 0 2.939399 7.292770 5.172214 15 6 0 2.056321 8.057332 4.144989 16 6 0 1.276531 7.346197 3.234053 17 6 0 0.555194 8.056940 2.292428 18 6 0 0.538582 9.448502 2.268182 19 6 0 1.343674 10.156659 3.144537 20 6 0 2.093871 9.443096 4.035541 21 6 0 2.584505 7.821475 6.499728 22 6 0 2.229479 7.105357 7.620683 23 6 0 1.796165 5.502946 9.373472 24 6 0 1.660166 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084672 6.438178 12.147076 27 6 0 0.722391 6.908533 13.395446 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744826 9.175773 12.537580 30 6 0 1.106534 8.695419 11.294142 31 6 0 0.175606 8.770774 14.882162 32 1 0 5.055385 8.089319 0.490453 33 1 0 4.634186 5.108357 3.353484 34 1 0 1.258248 6.267561 3.202139 35 1 0 -0.146285 9.934175 1.579233 36 1 0 2.591998 8.895556 6.618910 37 1 0 1.648515 4.628800 9.985849 38 1 0 1.217873 5.374847 12.012007 39 1 0 0.573421 6.221111 14.214734 40 1 0 0.611197 10.235628 12.696373 41 1 0 1.258303 9.376606 10.470360 42 1 0 4.713455 8.545388 5.033828 43 1 0 5.020853 6.851116 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801020 4.446991 4.551375 0.965027 0.000000 6 N 6.822271 5.200665 5.440432 4.153935 4.669827 7 N 6.484102 5.219805 3.475087 4.011208 4.631697 8 N 5.302512 5.311676 3.618896 2.865077 3.618254 9 N 2.598337 7.657680 4.713121 4.189885 4.254701 10 N 9.320712 14.630176 11.545487 11.681202 11.608721 11 C 7.235836 5.126939 4.674488 4.576514 5.108190 12 C 5.568776 5.288829 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160384 3.809967 18 C 7.063958 2.369917 3.618503 5.045656 4.812860 19 C 6.728440 3.629001 2.369992 4.887897 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150846 2.852210 2.984231 23 C 1.677169 8.417661 6.559730 4.407526 4.361108 24 C 2.557299 8.559292 6.029032 4.879373 4.869719 25 C 3.983313 9.786925 7.035961 6.335607 6.300968 26 C 4.663072 10.853576 8.384119 7.272155 7.203747 27 C 6.038597 12.030156 9.399862 8.609980 8.533382 28 C 6.743146 12.242465 9.258687 9.102423 9.042739 29 C 6.300894 11.314113 8.061833 8.381000 8.349515 30 C 4.997514 10.058787 6.859170 7.001857 6.986983 31 C 8.165207 13.551541 10.503885 10.525428 10.457911 32 H 8.268946 5.377008 5.227166 5.589713 6.057405 33 H 5.025473 5.672007 5.465882 2.679093 3.332074 34 H 4.753549 2.554367 4.517325 2.435674 1.977880 35 H 8.059595 2.575745 4.533453 6.083285 5.788434 36 H 3.747908 6.102809 2.177335 3.367554 3.651763 37 H 2.408142 9.189117 7.623824 5.177871 5.087105 38 H 4.369673 10.880086 8.761950 7.110181 7.027734 39 H 6.720189 12.879667 10.420689 9.387535 9.294454 40 H 7.134682 11.674702 8.199937 9.014104 8.994663 41 H 4.954286 9.394988 5.925357 6.578604 6.595301 42 H 4.882743 6.213415 2.330155 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016733 0.000000 10 N 15.520260 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317074 2.077959 7.940324 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258256 3.349951 2.454880 3.766018 11.340364 15 C 4.259476 3.190226 2.854673 4.636939 12.034581 16 C 4.138502 3.715700 3.435967 5.579978 12.900105 17 C 4.757624 4.279881 4.388759 6.621087 13.697109 18 C 5.457354 4.463568 4.867596 6.861518 13.678176 19 C 5.528348 4.018037 4.466450 6.153803 12.905086 20 C 4.937300 3.327860 3.468024 5.039970 12.100744 21 C 5.697700 4.544682 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837245 1.340469 8.877946 23 C 8.453266 7.934174 6.807167 2.298117 7.752104 24 C 8.844085 7.969741 6.992065 1.332971 6.837549 25 C 10.264087 9.270736 8.353269 2.431061 5.370234 26 C 11.271643 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702913 4.843905 3.498978 28 C 12.976310 11.827160 10.997161 5.043950 2.586979 29 C 12.118423 10.814713 10.087303 4.204671 3.500453 30 C 10.750617 9.497895 8.738873 2.823650 4.818274 31 C 14.378693 13.174990 12.377794 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865515 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986577 4.119278 3.586220 5.785939 13.125084 35 H 6.247533 5.344455 5.863535 7.794858 14.368372 36 H 6.181736 4.673870 4.143966 2.545962 9.701689 37 H 9.186286 8.838222 7.655900 3.329687 7.685673 38 H 11.130227 10.506578 9.414443 4.059819 5.615680 39 H 13.390379 12.561758 11.559320 5.803116 3.480517 40 H 12.604769 11.152686 10.534829 4.841858 3.482036 41 H 10.143297 8.746366 8.095650 2.463095 5.634269 42 H 4.202075 2.490324 2.046747 4.747723 11.937491 43 H 4.000112 3.234046 2.078033 4.612350 11.872687 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248979 3.197971 1.546258 0.000000 15 C 3.983233 3.592290 2.540238 1.555498 0.000000 16 C 4.081324 3.709436 3.552529 2.554301 1.394127 17 C 4.484917 4.662940 4.679196 3.815961 2.384400 18 C 4.847227 5.426262 5.059106 4.341026 2.785909 19 C 4.739902 5.333787 4.410252 3.854825 2.432271 20 C 4.280817 4.464008 3.141102 2.575044 1.390587 21 C 5.592330 4.603829 2.497996 1.472336 2.424748 22 C 6.771311 5.503598 3.564745 2.556191 3.607865 23 C 8.788091 7.188155 5.609751 4.707550 5.824913 24 C 8.969161 7.608756 5.669432 4.773104 5.746762 25 C 10.325552 9.034231 6.989848 6.140868 7.021120 26 C 11.443655 10.009225 8.100956 7.267671 8.221871 27 C 12.702162 11.329640 9.336441 8.525509 9.416478 28 C 12.948793 11.758383 9.598526 8.809875 9.571112 29 C 11.978228 10.947590 8.687373 7.912678 8.567760 30 C 10.639301 9.577754 7.348180 6.542539 7.240141 31 C 14.318570 13.165930 10.970743 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199112 4.727689 33 H 3.142835 1.075934 2.840909 3.309341 3.996039 34 H 4.281904 3.495486 3.790415 2.785412 2.174664 35 H 5.599372 6.359576 6.127692 5.422913 3.867443 36 H 5.843318 5.198189 2.903873 2.186902 2.666432 37 H 9.626532 7.915493 6.516595 5.651035 6.785041 38 H 11.429022 9.850315 8.137421 7.309231 8.353963 39 H 13.575320 12.117802 10.211564 9.408160 10.342653 40 H 12.356504 11.480364 9.142520 8.407968 8.942010 41 H 9.923319 9.026048 6.718891 5.936229 6.510579 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272008 2.990418 22 C 4.495401 5.665601 6.082658 5.489169 4.282133 23 C 6.431179 7.629160 8.223994 7.788545 6.641305 24 C 6.545371 7.634434 7.998963 7.393611 6.290134 25 C 7.850306 8.852059 9.098714 8.430216 7.405387 26 C 8.961210 10.000741 10.341799 9.743710 8.708905 27 C 10.185898 11.163503 11.414956 10.771139 9.793508 28 C 10.427606 11.304071 11.386122 10.646327 9.752007 29 C 9.496613 10.307807 10.275089 9.463087 8.612552 30 C 8.174003 9.041155 9.075111 8.282965 7.363501 31 C 11.786428 12.615666 12.637387 11.876738 11.035441 32 H 4.728564 4.847668 5.040755 5.009476 4.813618 33 H 4.036836 5.143750 6.065370 6.029634 5.070342 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687328 37 H 7.287617 8.493304 9.166452 8.800778 7.666939 38 H 8.996785 10.104602 10.582922 10.075395 8.996780 39 H 11.060539 12.062834 12.374868 11.774170 10.784662 40 H 9.915996 10.629764 10.458107 9.580205 8.822497 41 H 7.515786 8.313510 8.234009 7.367731 6.489183 42 H 4.060751 5.004497 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716349 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455555 5.537751 4.960498 3.745548 2.413854 30 C 5.092600 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211265 32 H 6.502951 7.732665 9.809173 9.939383 11.272771 33 H 4.632608 5.289576 6.667108 7.264845 8.713822 34 H 3.879137 4.600948 6.241742 6.585052 7.952693 35 H 6.010989 7.081355 9.173826 8.918117 9.959520 36 H 1.080699 2.083214 4.441933 3.854526 4.912557 37 H 4.818951 3.473451 1.077467 2.232317 2.933765 38 H 6.183761 4.827188 2.704200 2.736355 2.159499 39 H 8.131847 6.856087 5.044668 4.638504 3.393213 40 H 6.936893 6.179002 5.902889 4.610728 3.394510 41 H 4.465777 3.771262 4.061736 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868272 7.063596 43 H 2.812448 3.524691 5.229448 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446447 3.707586 32 H 12.424560 13.664111 13.857842 12.841128 11.518701 33 H 9.575737 10.926288 11.472344 10.771193 9.400287 34 H 8.948247 10.227487 10.609006 9.791412 8.449735 35 H 11.198953 12.228327 12.148257 11.020645 9.873374 36 H 6.234689 7.305143 7.293880 6.206546 4.909628 37 H 2.874486 4.204787 5.250175 5.291780 4.306131 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258734 9.408748 9.522624 8.511973 7.226611 43 H 7.750205 9.004280 9.370705 8.570110 7.244688 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994212 5.009022 3.572621 0.000000 35 H 13.357583 5.625505 7.020641 4.248599 0.000000 36 H 8.610217 6.654042 5.401520 4.512158 5.828831 37 H 6.580219 10.665106 7.289202 6.989746 10.101460 38 H 4.566884 12.443515 9.311941 8.855074 11.466961 39 H 2.665426 14.557956 11.648810 11.033965 13.189416 40 H 2.667060 13.165938 11.391354 10.310418 11.146993 41 H 4.582931 10.755161 8.959044 7.905264 9.018642 42 H 10.845854 4.578992 3.826621 4.525709 6.122094 43 H 10.746818 5.144517 2.779245 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585523 2.201671 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531073 6.313437 4.946070 4.292225 0.000000 41 H 4.104122 4.788389 4.288635 4.944345 2.472205 42 H 2.671270 7.018263 8.424156 10.335917 8.854379 43 H 3.371640 6.048257 7.698173 9.818804 9.106250 41 42 43 41 H 0.000000 42 H 6.494989 0.000000 43 H 6.738135 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0424796689 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0072886480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000013 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3437 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2392 1944. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001159 -0.000000226 -0.000000545 2 9 -0.000001770 0.000002789 0.000000636 3 9 0.000000937 -0.000000028 0.000000341 4 8 -0.000001653 0.000000054 -0.000000595 5 1 -0.000001707 0.000000677 -0.000000355 6 7 -0.000002481 -0.000000395 -0.000001130 7 7 -0.000000870 -0.000000583 -0.000000722 8 7 -0.000001237 -0.000000712 -0.000000775 9 7 0.000000663 -0.000000356 -0.000000048 10 7 0.000003669 -0.000000749 0.000001092 11 6 -0.000001671 -0.000000350 -0.000000798 12 6 -0.000002144 -0.000000651 -0.000001211 13 6 -0.000000704 -0.000000872 -0.000000650 14 6 -0.000000734 -0.000000053 -0.000000147 15 6 -0.000000457 0.000000713 0.000000168 16 6 -0.000001244 0.000001451 0.000000190 17 6 -0.000001172 0.000002033 0.000000580 18 6 -0.000000287 0.000001965 0.000000838 19 6 0.000000504 0.000001793 0.000000901 20 6 0.000000336 0.000000598 0.000000589 21 6 0.000000004 -0.000000236 -0.000000030 22 6 -0.000000033 -0.000000073 -0.000000127 23 6 -0.000000532 -0.000000382 -0.000000486 24 6 0.000000369 -0.000000338 -0.000000006 25 6 0.000001099 -0.000000451 0.000000197 26 6 0.000000854 -0.000000609 0.000000070 27 6 0.000001512 -0.000000568 0.000000300 28 6 0.000002423 -0.000000611 0.000000671 29 6 0.000002639 -0.000000534 0.000000879 30 6 0.000001987 -0.000000383 0.000000609 31 6 0.000003151 -0.000000757 0.000000734 32 1 -0.000001618 -0.000000250 -0.000000742 33 1 -0.000002592 -0.000000667 -0.000001326 34 1 -0.000001934 0.000001445 -0.000000039 35 1 -0.000000164 0.000002739 0.000001240 36 1 0.000000722 -0.000000236 0.000000176 37 1 -0.000000920 -0.000000439 -0.000000544 38 1 0.000000169 -0.000000660 -0.000000257 39 1 0.000001352 -0.000000779 0.000000131 40 1 0.000003361 -0.000000456 0.000001090 41 1 0.000002159 -0.000000298 0.000000688 42 1 0.000000048 -0.000001138 -0.000000550 43 1 -0.000000879 -0.000001420 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003669 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000040 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 30 DE= 1.05D-11 DEPred=-1.10D-12 R=-9.47D+00 Trust test=-9.47D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00095 0.00345 0.00515 0.00611 0.01056 Eigenvalues --- 0.01169 0.01357 0.01511 0.01616 0.01839 Eigenvalues --- 0.01842 0.01873 0.01939 0.02063 0.02118 Eigenvalues --- 0.02124 0.02165 0.02183 0.02188 0.02223 Eigenvalues --- 0.02225 0.02228 0.02243 0.02254 0.02258 Eigenvalues --- 0.02281 0.02354 0.02481 0.02485 0.02499 Eigenvalues --- 0.02627 0.03580 0.04609 0.05160 0.05451 Eigenvalues --- 0.05573 0.06330 0.06439 0.07101 0.07393 Eigenvalues --- 0.07943 0.08353 0.09174 0.12025 0.12749 Eigenvalues --- 0.15053 0.15717 0.15900 0.15966 0.15989 Eigenvalues --- 0.16002 0.16006 0.16010 0.16049 0.16097 Eigenvalues --- 0.16116 0.16593 0.19827 0.21992 0.22161 Eigenvalues --- 0.22914 0.23001 0.23236 0.23617 0.23795 Eigenvalues --- 0.23910 0.24237 0.24433 0.24861 0.25015 Eigenvalues --- 0.25082 0.25556 0.25693 0.25855 0.26280 Eigenvalues --- 0.28393 0.28508 0.32857 0.33767 0.34714 Eigenvalues --- 0.34902 0.35400 0.35520 0.35778 0.35831 Eigenvalues --- 0.35875 0.35912 0.35957 0.36080 0.36250 Eigenvalues --- 0.36322 0.36450 0.36823 0.38285 0.40439 Eigenvalues --- 0.41128 0.41438 0.41995 0.42362 0.42964 Eigenvalues --- 0.43841 0.45413 0.45548 0.46212 0.46687 Eigenvalues --- 0.47005 0.47273 0.47422 0.48888 0.49753 Eigenvalues --- 0.50270 0.51981 0.52236 0.52519 0.53267 Eigenvalues --- 0.54190 0.54963 0.55961 0.56776 0.57579 Eigenvalues --- 0.60654 0.67437 1.28824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.40531315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.49224975D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61689 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 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2.04278 A45 2.01414 0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08355 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13770 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84923 D6 -0.76893 -0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31533 D8 0.00318 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0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 -0.00000 -0.00000 -2.94792 D33 -2.99364 -0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23470 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02626 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94372 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 0.00000 0.00000 -0.00000 -0.00000 2.24536 D50 -0.88673 0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05172 0.00000 0.00000 0.00000 0.00000 -0.05172 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08827 0.00000 0.00000 0.00006 0.00006 -3.08820 D80 0.05439 0.00000 0.00000 0.00006 0.00006 0.05445 D81 0.06366 0.00000 0.00000 0.00006 0.00006 0.06372 D82 -3.07687 0.00000 0.00000 0.00006 0.00006 -3.07681 D83 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13496 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.262764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233327 5.344308 7.762071 2 9 0 -0.192796 7.364522 1.408818 3 9 0 2.988649 10.101255 4.849804 4 8 0 2.753295 5.899695 5.089459 5 1 0 1.810205 5.708277 5.017217 6 7 0 4.879502 6.223213 1.535624 7 7 0 4.822767 8.231653 2.565765 8 7 0 4.702744 7.230407 3.465416 9 7 0 1.899192 7.717135 8.766761 10 7 0 -0.129056 9.168652 15.927190 11 6 0 4.929762 7.575325 1.428897 12 6 0 4.726985 6.045077 2.832381 13 6 0 4.435480 7.514584 4.850578 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056327 8.057338 4.144990 16 6 0 1.276532 7.346211 3.234052 17 6 0 0.555201 8.056961 2.292428 18 6 0 0.538601 9.448523 2.268183 19 6 0 1.343697 10.156673 3.144541 20 6 0 2.093887 9.443103 4.035544 21 6 0 2.584508 7.821474 6.499729 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796147 5.502947 9.373468 24 6 0 1.660161 6.848509 9.749188 25 6 0 1.279215 7.323971 11.084326 26 6 0 1.084733 6.438183 12.147090 27 6 0 0.722453 6.908537 13.395461 28 6 0 0.550628 8.280950 13.594279 29 6 0 0.744763 9.175766 12.537565 30 6 0 1.106471 8.695415 11.294126 31 6 0 0.175608 8.770771 14.882163 32 1 0 5.055386 8.089304 0.490454 33 1 0 4.634171 5.108343 3.353485 34 1 0 1.258241 6.267575 3.202136 35 1 0 -0.146261 9.934203 1.579234 36 1 0 2.592010 8.895554 6.618913 37 1 0 1.648484 4.628803 9.985843 38 1 0 1.217987 5.374857 12.012033 39 1 0 0.573533 6.221119 14.214761 40 1 0 0.611086 10.235618 12.696347 41 1 0 1.258191 9.376598 10.470333 42 1 0 4.713464 8.545373 5.033831 43 1 0 5.020849 6.851098 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094446 0.000000 3 F 5.628530 5.426940 0.000000 4 O 2.778790 4.936830 4.214965 0.000000 5 H 2.801023 4.446988 4.551374 0.965027 0.000000 6 N 6.822269 5.200661 5.440433 4.153933 4.669821 7 N 6.484101 5.219800 3.475088 4.011207 4.631692 8 N 5.302512 5.311675 3.618897 2.865076 3.618251 9 N 2.598338 7.657681 4.713120 4.189884 4.254705 10 N 9.320710 14.630177 11.545489 11.681201 11.608723 11 C 7.235833 5.126933 4.674489 4.576512 5.108183 12 C 5.568774 5.288829 4.852255 3.001831 3.659856 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517825 16 C 5.042422 2.343233 3.623847 2.777728 2.479377 17 C 6.331792 1.348976 4.079336 4.160384 3.809964 18 C 7.063956 2.369917 3.618503 5.045656 4.812858 19 C 6.728439 3.629001 2.369992 4.887897 4.848997 20 C 5.541351 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817181 2.843058 2.389683 2.694993 22 C 1.766720 6.672467 4.150845 2.852209 2.984234 23 C 1.677169 8.417661 6.559728 4.407525 4.361111 24 C 2.557299 8.559293 6.029030 4.879372 4.869723 25 C 3.983313 9.786926 7.035960 6.335606 6.300971 26 C 4.663071 10.853602 8.384115 7.272154 7.203761 27 C 6.038596 12.030179 9.399859 8.609979 8.533393 28 C 6.743145 12.242466 9.258688 9.102422 9.042742 29 C 6.300893 11.314090 8.061838 8.380998 8.349509 30 C 4.997514 10.058762 6.859174 7.001855 6.986976 31 C 8.165205 13.551542 10.503886 10.525427 10.457913 32 H 8.268943 5.376999 5.227167 5.589710 6.057398 33 H 5.025471 5.672009 5.465883 2.679093 3.332072 34 H 4.753548 2.554367 4.517325 2.435675 1.977877 35 H 8.059594 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102810 2.177334 3.367554 3.651765 37 H 2.408143 9.189115 7.623823 5.177871 5.087108 38 H 4.369672 10.880131 8.761941 7.110180 7.027756 39 H 6.720188 12.879706 10.420684 9.387535 9.294471 40 H 7.134681 11.674662 8.199946 9.014102 8.994651 41 H 4.954285 9.394938 5.925366 6.578602 6.595284 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885238 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962624 6.874910 6.016732 0.000000 10 N 15.520259 14.280274 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766017 11.340365 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715697 3.435967 5.579978 12.900105 17 C 4.757621 4.279877 4.388758 6.621086 13.697110 18 C 5.457352 4.463565 4.867596 6.861518 13.678178 19 C 5.528348 4.018036 4.466451 6.153802 12.905089 20 C 4.937300 3.327859 3.468025 5.039969 12.100746 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695427 5.791882 4.837244 1.340469 8.877946 23 C 8.453263 7.934173 6.807166 2.298117 7.752101 24 C 8.844082 7.969740 6.992064 1.332971 6.837548 25 C 10.264085 9.270736 8.353269 2.431061 5.370233 26 C 11.271632 10.439887 9.438702 3.704819 4.818496 27 C 12.585962 11.655279 10.702902 4.843904 3.498978 28 C 12.976308 11.827161 10.997162 5.043951 2.586979 29 C 12.118430 10.814725 10.087315 4.204673 3.500452 30 C 10.750623 9.497907 8.738886 2.823652 4.818273 31 C 14.378691 13.174992 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319811 33 H 2.146564 3.226629 2.126120 6.602232 14.045373 34 H 3.986573 4.119275 3.586219 5.785939 13.125085 35 H 6.247530 5.344451 5.863535 7.794858 14.368376 36 H 6.181735 4.673869 4.143966 2.545962 9.701691 37 H 9.186284 8.838222 7.655901 3.329687 7.685668 38 H 11.130208 10.506556 9.414418 4.059815 5.615680 39 H 13.390365 12.561742 11.559302 5.803115 3.480517 40 H 12.604781 11.152706 10.534849 4.841861 3.482035 41 H 10.143311 8.746388 8.095674 2.463099 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937494 43 H 4.000112 3.234047 2.078033 4.612350 11.872687 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197970 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484912 4.662939 4.679195 3.815961 2.384400 18 C 4.847223 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333788 4.410252 3.854825 2.432272 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503597 3.564745 2.556190 3.607864 23 C 8.788089 7.188153 5.609751 4.707549 5.824912 24 C 8.969159 7.608754 5.669431 4.773103 5.746761 25 C 10.325550 9.034229 6.989847 6.140868 7.021120 26 C 11.443645 10.009213 8.100941 7.267668 8.221878 27 C 12.702154 11.329629 9.336428 8.525507 9.416485 28 C 12.948793 11.758381 9.598526 8.809875 9.571113 29 C 11.978236 10.947598 8.687387 7.912680 8.567754 30 C 10.639310 9.577763 7.348196 6.542542 7.240133 31 C 14.318570 13.165929 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727685 33 H 3.142835 1.075934 2.840908 3.309341 3.996040 34 H 4.281899 3.495484 3.790415 2.785412 2.174664 35 H 5.599367 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626531 7.915493 6.516597 5.651035 6.785039 38 H 11.429003 9.850293 8.137392 7.309225 8.353975 39 H 13.575306 12.117786 10.211543 9.408156 10.342663 40 H 12.356519 11.480379 9.142545 8.407972 8.941999 41 H 9.923336 9.026066 6.718922 5.936234 6.510564 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812690 2.399295 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973832 4.272008 2.990417 22 C 4.495401 5.665601 6.082657 5.489168 4.282132 23 C 6.431178 7.629159 8.223993 7.788544 6.641304 24 C 6.545371 7.634433 7.998963 7.393610 6.290133 25 C 7.850306 8.852059 9.098715 8.430217 7.405386 26 C 8.961225 10.000761 10.341818 9.743723 8.708910 27 C 10.185911 11.163521 11.414974 10.771151 9.793513 28 C 10.427606 11.304071 11.386123 10.646329 9.752008 29 C 9.496600 10.307789 10.275072 9.463076 8.612547 30 C 8.173987 9.041134 9.075092 8.282952 7.363494 31 C 11.786429 12.615667 12.637389 11.876740 11.035442 32 H 4.728558 4.847661 5.040749 5.009473 4.813617 33 H 4.036837 5.143752 6.065372 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890464 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842635 3.901277 2.687328 37 H 7.287615 8.493302 9.166451 8.800777 7.666938 38 H 8.996811 10.104638 10.582955 10.075416 8.996789 39 H 11.060561 12.062864 12.374897 11.774189 10.784671 40 H 9.915973 10.629733 10.458077 9.580186 8.822488 41 H 7.515755 8.313470 8.233969 7.367704 6.489170 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775640 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792685 3.598280 2.551545 1.467575 0.000000 26 C 6.004624 4.716347 3.012267 2.499883 1.397108 27 C 7.200821 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250608 2.783255 29 C 6.455559 5.537753 4.960496 3.745548 2.413854 30 C 5.092604 4.157357 3.788988 2.470722 1.398111 31 C 8.773207 7.727942 6.606856 5.678593 4.211264 32 H 6.502950 7.732663 9.809170 9.939381 11.272769 33 H 4.632608 5.289575 6.667106 7.264843 8.713819 34 H 3.879137 4.600948 6.241742 6.585053 7.952694 35 H 6.010989 7.081354 9.173825 8.918118 9.959522 36 H 1.080699 2.083214 4.441932 3.854525 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183754 4.827184 2.704200 2.736354 2.159499 39 H 8.131844 6.856085 5.044668 4.638504 3.393213 40 H 6.936899 6.179004 5.902887 4.610728 3.394510 41 H 4.465784 3.771265 4.061734 2.659486 2.142594 42 H 2.684277 3.864667 6.049756 5.868271 7.063596 43 H 2.812448 3.524691 5.229448 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424550 13.664103 13.857842 12.841135 11.518708 33 H 9.575724 10.926277 11.472342 10.771201 9.400295 34 H 8.948263 10.227501 10.609007 9.791398 8.449719 35 H 11.198977 12.228350 12.148259 11.020625 9.873352 36 H 6.234686 7.305141 7.293882 6.206552 4.909634 37 H 2.874485 4.204785 5.250169 5.291775 4.306126 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258717 9.408733 9.522625 8.511992 7.226632 43 H 7.750182 9.004261 9.370705 8.570129 7.244710 31 32 33 34 35 31 C 0.000000 32 H 15.211769 0.000000 33 H 12.891958 4.154575 0.000000 34 H 11.994212 5.009015 3.572623 0.000000 35 H 13.357586 5.625498 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401519 4.512159 5.828832 37 H 6.580214 10.665105 7.289202 6.989746 10.101459 38 H 4.566885 12.443498 9.311917 8.855103 11.467001 39 H 2.665426 14.557943 11.648793 11.033988 13.189452 40 H 2.667060 13.165952 11.391367 10.310394 11.146957 41 H 4.582931 10.755175 8.959061 7.905233 9.018595 42 H 10.845856 4.578993 3.826620 4.525708 6.122092 43 H 10.746818 5.144518 2.779244 4.438795 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516487 0.000000 38 H 6.585514 2.201674 0.000000 39 H 8.302034 4.644861 2.446117 0.000000 40 H 6.531083 6.313431 4.946071 4.292225 0.000000 41 H 4.104134 4.788384 4.288635 4.944345 2.472206 42 H 2.671269 7.018265 8.424123 10.335892 8.854411 43 H 3.371639 6.048260 7.698130 9.818772 9.106284 41 42 43 41 H 0.000000 42 H 6.495029 0.000000 43 H 6.738178 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427017218 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075106948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000054 0.000030 -0.000016 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2336 1483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3315 2648. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001121 -0.000000309 -0.000000588 2 9 -0.000001765 0.000002805 0.000000674 3 9 0.000000938 -0.000000044 0.000000366 4 8 -0.000001549 0.000000005 -0.000000604 5 1 -0.000001740 0.000000685 -0.000000310 6 7 -0.000002444 -0.000000405 -0.000001151 7 7 -0.000000924 -0.000000612 -0.000000679 8 7 -0.000001204 -0.000000779 -0.000000868 9 7 0.000000675 -0.000000262 0.000000035 10 7 0.000003678 -0.000000756 0.000001072 11 6 -0.000001646 -0.000000316 -0.000000806 12 6 -0.000002199 -0.000000596 -0.000001136 13 6 -0.000000723 -0.000000947 -0.000000694 14 6 -0.000000646 0.000000055 -0.000000351 15 6 -0.000000551 0.000000735 0.000000174 16 6 -0.000001260 0.000001466 0.000000172 17 6 -0.000001086 0.000002190 0.000000545 18 6 -0.000000166 0.000002213 0.000001050 19 6 0.000000458 0.000001094 0.000000875 20 6 0.000000206 0.000000894 0.000000350 21 6 0.000000022 -0.000000154 -0.000000211 22 6 -0.000000171 -0.000000184 0.000000005 23 6 -0.000000528 -0.000000358 -0.000000416 24 6 0.000000364 -0.000000434 0.000000125 25 6 0.000001068 -0.000000444 0.000000175 26 6 0.000000855 -0.000000615 0.000000035 27 6 0.000001491 -0.000000661 0.000000281 28 6 0.000002431 -0.000000622 0.000000657 29 6 0.000002684 -0.000000469 0.000000816 30 6 0.000001997 -0.000000409 0.000000570 31 6 0.000003112 -0.000000702 0.000000887 32 1 -0.000001605 -0.000000244 -0.000000752 33 1 -0.000002597 -0.000000669 -0.000001327 34 1 -0.000001923 0.000001448 -0.000000029 35 1 -0.000000143 0.000002697 0.000001268 36 1 0.000000712 -0.000000149 0.000000194 37 1 -0.000000914 -0.000000453 -0.000000551 38 1 0.000000139 -0.000000649 -0.000000249 39 1 0.000001330 -0.000000788 0.000000138 40 1 0.000003383 -0.000000434 0.000001103 41 1 0.000002192 -0.000000294 0.000000706 42 1 0.000000037 -0.000001106 -0.000000520 43 1 -0.000000866 -0.000001422 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001156 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 0.000000035 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 DE= -1.14D-11 DEPred=-8.26D-12 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00092 0.00324 0.00516 0.00614 0.01054 Eigenvalues --- 0.01168 0.01355 0.01517 0.01617 0.01839 Eigenvalues --- 0.01851 0.01877 0.01932 0.02069 0.02118 Eigenvalues --- 0.02124 0.02179 0.02183 0.02187 0.02222 Eigenvalues --- 0.02225 0.02226 0.02243 0.02254 0.02258 Eigenvalues --- 0.02282 0.02354 0.02480 0.02486 0.02499 Eigenvalues --- 0.02630 0.03583 0.04616 0.05154 0.05462 Eigenvalues --- 0.05572 0.06342 0.06456 0.07121 0.07392 Eigenvalues --- 0.07947 0.08354 0.09176 0.12008 0.12746 Eigenvalues --- 0.15021 0.15715 0.15901 0.15966 0.15991 Eigenvalues --- 0.16002 0.16006 0.16010 0.16051 0.16096 Eigenvalues --- 0.16115 0.16572 0.19807 0.21993 0.22169 Eigenvalues --- 0.22942 0.23008 0.23191 0.23624 0.23795 Eigenvalues --- 0.23908 0.24256 0.24439 0.24873 0.25017 Eigenvalues --- 0.25081 0.25579 0.25696 0.25851 0.26293 Eigenvalues --- 0.28414 0.28520 0.32836 0.33828 0.34690 Eigenvalues --- 0.34903 0.35396 0.35522 0.35777 0.35833 Eigenvalues --- 0.35875 0.35913 0.35959 0.36085 0.36257 Eigenvalues --- 0.36326 0.36458 0.36818 0.38279 0.40493 Eigenvalues --- 0.41117 0.41478 0.42101 0.42355 0.42965 Eigenvalues --- 0.43838 0.45403 0.45584 0.46207 0.46691 Eigenvalues --- 0.47008 0.47275 0.47435 0.48894 0.49763 Eigenvalues --- 0.50294 0.52131 0.52221 0.52525 0.53275 Eigenvalues --- 0.54201 0.54992 0.55985 0.56788 0.57627 Eigenvalues --- 0.60618 0.67620 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.64789947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41575 0.58425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 0.00000 3.16939 R3 2.54920 -0.00000 -0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 -0.00000 -0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 0.00000 2.49026 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 -0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 -0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 -0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 -0.00000 0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 -0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 -0.00000 -0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 -0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 0.00000 0.00000 2.63026 R28 2.61689 -0.00000 -0.00000 0.00000 -0.00000 2.61689 R29 2.05240 -0.00000 -0.00000 0.00000 -0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 -0.00000 0.00000 0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 -0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 -0.00000 0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 0.00000 1.55283 A2 1.90694 -0.00000 -0.00000 0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 -0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 0.00000 1.91587 A6 2.10712 -0.00000 -0.00000 0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 -0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 -0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 -0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.021087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233341 5.344308 7.762073 2 9 0 -0.192800 7.364506 1.408824 3 9 0 2.988640 10.101255 4.849801 4 8 0 2.753305 5.899694 5.089460 5 1 0 1.810216 5.708272 5.017222 6 7 0 4.879505 6.223222 1.535622 7 7 0 4.822762 8.231662 2.565761 8 7 0 4.702745 7.230415 3.465413 9 7 0 1.899194 7.717134 8.766761 10 7 0 -0.129063 9.168656 15.927186 11 6 0 4.929758 7.575334 1.428894 12 6 0 4.726991 6.045086 2.832378 13 6 0 4.435482 7.514591 4.850575 14 6 0 2.939402 7.292768 5.172214 15 6 0 2.056325 8.057334 4.144991 16 6 0 1.276531 7.346202 3.234056 17 6 0 0.555196 8.056949 2.292432 18 6 0 0.538588 9.448511 2.268187 19 6 0 1.343684 10.156665 3.144542 20 6 0 2.093879 9.443099 4.035544 21 6 0 2.584510 7.821474 6.499729 22 6 0 2.229480 7.105357 7.620683 23 6 0 1.796158 5.502946 9.373471 24 6 0 1.660165 6.848508 9.749189 25 6 0 1.279217 7.323970 11.084326 26 6 0 1.084695 6.438180 12.147081 27 6 0 0.722414 6.908535 13.395451 28 6 0 0.550625 8.280952 13.594277 29 6 0 0.744799 9.175770 12.537573 30 6 0 1.106508 8.695418 11.294135 31 6 0 0.175603 8.770773 14.882160 32 1 0 5.055379 8.089313 0.490451 33 1 0 4.634182 5.108351 3.353483 34 1 0 1.258245 6.267567 3.202141 35 1 0 -0.146277 9.934187 1.579239 36 1 0 2.592008 8.895555 6.618912 37 1 0 1.648501 4.628801 9.985846 38 1 0 1.217918 5.374851 12.012018 39 1 0 0.573463 6.221115 14.214744 40 1 0 0.611150 10.235624 12.696361 41 1 0 1.258258 9.376603 10.470348 42 1 0 4.713462 8.545381 5.033828 43 1 0 5.020855 6.851108 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801021 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200662 5.440432 4.153934 4.669823 7 N 6.484102 5.219801 3.475086 4.011207 4.631693 8 N 5.302513 5.311676 3.618895 2.865076 3.618252 9 N 2.598338 7.657677 4.713120 4.189885 4.254702 10 N 9.320711 14.630169 11.545487 11.681201 11.608720 11 C 7.235835 5.126934 4.674487 4.576512 5.108185 12 C 5.568776 5.288830 4.852254 3.001832 3.659857 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479378 17 C 6.331791 1.348976 4.079336 4.160384 3.809965 18 C 7.063955 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817180 2.843059 2.389684 2.694992 22 C 1.766720 6.672465 4.150845 2.852210 2.984232 23 C 1.677169 8.417657 6.559729 4.407526 4.361108 24 C 2.557299 8.559289 6.029031 4.879372 4.869720 25 C 3.983313 9.786921 7.035961 6.335607 6.300968 26 C 4.663071 10.853582 8.384117 7.272155 7.203752 27 C 6.038597 12.030160 9.399860 8.609980 8.533386 28 C 6.743145 12.242459 9.258686 9.102422 9.042739 29 C 6.300893 11.314098 8.061834 8.380999 8.349511 30 C 4.997514 10.058771 6.859171 7.001856 6.986979 31 C 8.165206 13.551535 10.503885 10.525427 10.457910 32 H 8.268945 5.377001 5.227165 5.589710 6.057399 33 H 5.025474 5.672009 5.465882 2.679094 3.332074 34 H 4.753547 2.554367 4.517325 2.435675 1.977878 35 H 8.059592 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651764 37 H 2.408143 9.189112 7.623823 5.177871 5.087105 38 H 4.369673 10.880099 8.761946 7.110181 7.027742 39 H 6.720189 12.879677 10.420687 9.387535 9.294460 40 H 7.134681 11.674679 8.199940 9.014103 8.994657 41 H 4.954285 9.394962 5.925360 6.578603 6.595294 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902825 6.636997 3.885238 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016733 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940323 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311252 13 C 3.585207 2.425809 1.439048 4.670149 12.093896 14 C 4.258255 3.349950 2.454880 3.766017 11.340364 15 C 4.259474 3.190224 2.854673 4.636937 12.034579 16 C 4.138500 3.715697 3.435967 5.579976 12.900101 17 C 4.757622 4.279878 4.388759 6.621083 13.697103 18 C 5.457353 4.463566 4.867596 6.861514 13.678170 19 C 5.528348 4.018036 4.466451 6.153800 12.905082 20 C 4.937300 3.327858 3.468024 5.039968 12.100742 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837245 1.340469 8.877946 23 C 8.453266 7.934174 6.807168 2.298117 7.752103 24 C 8.844084 7.969741 6.992066 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271639 10.439895 9.438711 3.704820 4.818496 27 C 12.585969 11.655286 10.702910 4.843905 3.498978 28 C 12.976310 11.827161 10.997163 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500452 30 C 10.750620 9.497900 8.738880 2.823651 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045377 34 H 3.986575 4.119276 3.586219 5.785937 13.125080 35 H 6.247532 5.344453 5.863535 7.794854 14.368365 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685671 38 H 11.130221 10.506570 9.414434 4.059817 5.615680 39 H 13.390375 12.561753 11.559315 5.803116 3.480517 40 H 12.604774 11.152694 10.534838 4.841860 3.482035 41 H 10.143302 8.746375 8.095661 2.463096 5.634269 42 H 4.202076 2.490325 2.046747 4.747724 11.937495 43 H 4.000112 3.234047 2.078033 4.612352 11.872691 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709436 3.552529 2.554301 1.394127 17 C 4.484913 4.662940 4.679196 3.815961 2.384400 18 C 4.847224 5.426263 5.059106 4.341026 2.785909 19 C 4.739900 5.333788 4.410252 3.854825 2.432272 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564746 2.556191 3.607863 23 C 8.788091 7.188156 5.609753 4.707550 5.824911 24 C 8.969160 7.608757 5.669433 4.773103 5.746759 25 C 10.325551 9.034231 6.989850 6.140868 7.021118 26 C 11.443652 10.009222 8.100952 7.267670 8.221871 27 C 12.702159 11.329637 9.336438 8.525508 9.416478 28 C 12.948793 11.758384 9.598528 8.809875 9.571110 29 C 11.978231 10.947595 8.687381 7.912679 8.567755 30 C 10.639305 9.577759 7.348188 6.542540 7.240135 31 C 14.318570 13.165931 10.970746 10.203242 10.923961 32 H 1.077326 3.125913 4.441313 5.199110 4.727685 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281900 3.495486 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429015 9.850308 8.137411 7.309229 8.353966 39 H 13.575315 12.117797 10.211558 9.408159 10.342655 40 H 12.356510 11.480371 9.142532 8.407969 8.942003 41 H 9.923325 9.026057 6.718905 5.936231 6.510571 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812690 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973831 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489167 4.282131 23 C 6.431176 7.629156 8.223990 7.788542 6.641303 24 C 6.545368 7.634430 7.998959 7.393607 6.290132 25 C 7.850303 8.852055 9.098709 8.430213 7.405384 26 C 8.961212 10.000745 10.341802 9.743712 8.708905 27 C 10.185900 11.163505 11.414958 10.771140 9.793507 28 C 10.427602 11.304066 11.386116 10.646323 9.752005 29 C 9.496604 10.307794 10.275076 9.463078 8.612547 30 C 8.173993 9.041141 9.075098 8.282956 7.363496 31 C 11.786424 12.615661 12.637381 11.876733 11.035438 32 H 4.728559 4.847662 5.040750 5.009473 4.813616 33 H 4.036838 5.143752 6.065372 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166448 8.800775 7.666937 38 H 8.996793 10.104613 10.582931 10.075400 8.996782 39 H 11.060544 12.062841 12.374874 11.774174 10.784663 40 H 9.915983 10.629746 10.458089 9.580192 8.822490 41 H 7.515770 8.313489 8.233987 7.367716 6.489175 42 H 4.060751 5.004497 5.088613 4.185814 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455556 5.537752 4.960498 3.745548 2.413854 30 C 5.092602 4.157356 3.788990 2.470722 1.398111 31 C 8.773207 7.727941 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289577 6.667109 7.264846 8.713823 34 H 3.879136 4.600946 6.241739 6.585050 7.952690 35 H 6.010988 7.081352 9.173821 8.918113 9.959515 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049758 5.868274 7.063598 43 H 2.812449 3.524693 5.229451 5.430409 6.752139 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424556 13.664108 13.857842 12.841130 11.518703 33 H 9.575734 10.926286 11.472345 10.771198 9.400292 34 H 8.948251 10.227489 10.609003 9.791403 8.449725 35 H 11.198957 12.228330 12.148250 11.020630 9.873359 36 H 6.234688 7.305142 7.293881 6.206548 4.909630 37 H 2.874486 4.204787 5.250173 5.291778 4.306129 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258729 9.408744 9.522627 8.511983 7.226622 43 H 7.750200 9.004276 9.370709 8.570121 7.244701 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891962 4.154575 0.000000 34 H 11.994208 5.009017 3.572623 0.000000 35 H 13.357577 5.625500 7.020643 4.248599 0.000000 36 H 8.610218 6.654041 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289204 6.989743 10.101455 38 H 4.566884 12.443508 9.311934 8.855083 11.466972 39 H 2.665426 14.557951 11.648806 11.033971 13.189424 40 H 2.667060 13.165943 11.391361 10.310404 11.146971 41 H 4.582931 10.755166 8.959052 7.905248 9.018617 42 H 10.845857 4.578993 3.826620 4.525709 6.122093 43 H 10.746822 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516487 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302037 4.644862 2.446117 0.000000 40 H 6.531077 6.313435 4.946071 4.292225 0.000000 41 H 4.104127 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018267 8.424145 10.335909 8.854394 43 H 3.371640 6.048262 7.698159 9.818795 9.106267 41 42 43 41 H 0.000000 42 H 6.495007 0.000000 43 H 6.738155 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427133411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075223151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000033 -0.000018 0.000010 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3265. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2958 2929. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3265. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2713 1645. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001119 -0.000000281 -0.000000604 2 9 -0.000001774 0.000002805 0.000000668 3 9 0.000000919 -0.000000045 0.000000343 4 8 -0.000001566 0.000000049 -0.000000587 5 1 -0.000001741 0.000000686 -0.000000337 6 7 -0.000002456 -0.000000408 -0.000001131 7 7 -0.000000907 -0.000000592 -0.000000667 8 7 -0.000001215 -0.000000759 -0.000000840 9 7 0.000000647 -0.000000261 0.000000089 10 7 0.000003676 -0.000000761 0.000001069 11 6 -0.000001653 -0.000000347 -0.000000806 12 6 -0.000002189 -0.000000604 -0.000001158 13 6 -0.000000680 -0.000000921 -0.000000706 14 6 -0.000000683 -0.000000052 -0.000000324 15 6 -0.000000566 0.000000804 0.000000130 16 6 -0.000001269 0.000001432 0.000000183 17 6 -0.000001082 0.000002131 0.000000577 18 6 -0.000000182 0.000002211 0.000000999 19 6 0.000000481 0.000001153 0.000000900 20 6 0.000000250 0.000000872 0.000000409 21 6 0.000000031 -0.000000159 -0.000000141 22 6 -0.000000115 -0.000000197 -0.000000079 23 6 -0.000000567 -0.000000362 -0.000000370 24 6 0.000000370 -0.000000409 0.000000049 25 6 0.000001088 -0.000000458 0.000000192 26 6 0.000000858 -0.000000600 0.000000038 27 6 0.000001521 -0.000000669 0.000000267 28 6 0.000002430 -0.000000618 0.000000643 29 6 0.000002662 -0.000000483 0.000000807 30 6 0.000001992 -0.000000406 0.000000582 31 6 0.000003110 -0.000000690 0.000000895 32 1 -0.000001607 -0.000000241 -0.000000749 33 1 -0.000002593 -0.000000668 -0.000001335 34 1 -0.000001924 0.000001453 -0.000000040 35 1 -0.000000149 0.000002709 0.000001257 36 1 0.000000722 -0.000000162 0.000000191 37 1 -0.000000912 -0.000000440 -0.000000548 38 1 0.000000158 -0.000000653 -0.000000256 39 1 0.000001338 -0.000000785 0.000000147 40 1 0.000003370 -0.000000437 0.000001103 41 1 0.000002173 -0.000000298 0.000000699 42 1 0.000000031 -0.000001110 -0.000000523 43 1 -0.000000880 -0.000001426 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003676 RMS 0.000001155 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 0.000000021 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 DE= -1.32D-11 DEPred=-1.02D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00092 0.00347 0.00519 0.00610 0.01044 Eigenvalues --- 0.01169 0.01357 0.01513 0.01617 0.01839 Eigenvalues --- 0.01850 0.01875 0.01936 0.02067 0.02118 Eigenvalues --- 0.02124 0.02174 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02227 0.02243 0.02254 0.02258 Eigenvalues --- 0.02282 0.02356 0.02480 0.02485 0.02499 Eigenvalues --- 0.02633 0.03579 0.04611 0.05162 0.05460 Eigenvalues --- 0.05574 0.06352 0.06454 0.07128 0.07378 Eigenvalues --- 0.07946 0.08352 0.09171 0.11968 0.12734 Eigenvalues --- 0.14765 0.15716 0.15899 0.15968 0.15991 Eigenvalues --- 0.16002 0.16006 0.16011 0.16051 0.16093 Eigenvalues --- 0.16117 0.16560 0.19832 0.21965 0.22136 Eigenvalues --- 0.22926 0.23009 0.23158 0.23622 0.23796 Eigenvalues --- 0.23904 0.24246 0.24449 0.24873 0.25019 Eigenvalues --- 0.25087 0.25588 0.25698 0.25850 0.26285 Eigenvalues --- 0.28418 0.28528 0.32814 0.33785 0.34685 Eigenvalues --- 0.34904 0.35398 0.35521 0.35777 0.35835 Eigenvalues --- 0.35875 0.35912 0.35960 0.36088 0.36267 Eigenvalues --- 0.36330 0.36457 0.36815 0.38339 0.40499 Eigenvalues --- 0.41072 0.41500 0.41999 0.42364 0.42965 Eigenvalues --- 0.43817 0.45401 0.45609 0.46210 0.46685 Eigenvalues --- 0.47015 0.47275 0.47439 0.48910 0.49730 Eigenvalues --- 0.50251 0.51950 0.52232 0.52527 0.53314 Eigenvalues --- 0.54188 0.55017 0.55921 0.56786 0.57671 Eigenvalues --- 0.60584 0.67661 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.14243328D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.23216606D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04105 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 -0.00000 0.00000 -0.00000 -0.00000 3.03192 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44058 D23 -1.24438 -0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 -0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 -0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05172 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08824 0.00000 0.00000 0.00001 0.00001 -3.08823 D80 0.05441 0.00000 0.00000 0.00001 0.00001 0.05442 D81 0.06369 0.00000 0.00000 0.00001 0.00001 0.06369 D82 -3.07684 0.00000 0.00000 0.00001 0.00001 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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=-2.974522D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233338 5.344307 7.762073 2 9 0 -0.192798 7.364509 1.408821 3 9 0 2.988641 10.101255 4.849801 4 8 0 2.753302 5.899694 5.089460 5 1 0 1.810213 5.708273 5.017222 6 7 0 4.879505 6.223221 1.535623 7 7 0 4.822763 8.231661 2.565763 8 7 0 4.702744 7.230414 3.465414 9 7 0 1.899193 7.717134 8.766761 10 7 0 -0.129060 9.168655 15.927188 11 6 0 4.929759 7.575333 1.428895 12 6 0 4.726989 6.045085 2.832379 13 6 0 4.435481 7.514590 4.850576 14 6 0 2.939401 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144990 16 6 0 1.276532 7.346204 3.234054 17 6 0 0.555198 8.056951 2.292429 18 6 0 0.538591 9.448512 2.268185 19 6 0 1.343687 10.156666 3.144540 20 6 0 2.093881 9.443099 4.035543 21 6 0 2.584508 7.821474 6.499729 22 6 0 2.229478 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373471 24 6 0 1.660164 6.848507 9.749190 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084701 6.438181 12.147083 27 6 0 0.722421 6.908535 13.395453 28 6 0 0.550626 8.280952 13.594278 29 6 0 0.744794 9.175770 12.537572 30 6 0 1.106502 8.695417 11.294134 31 6 0 0.175605 8.770773 14.882162 32 1 0 5.055381 8.089312 0.490452 33 1 0 4.634180 5.108350 3.353483 34 1 0 1.258245 6.267568 3.202139 35 1 0 -0.146273 9.934190 1.579236 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648499 4.628801 9.985846 38 1 0 1.217929 5.374852 12.012021 39 1 0 0.573475 6.221115 14.214747 40 1 0 0.611141 10.235623 12.696359 41 1 0 1.258247 9.376602 10.470346 42 1 0 4.713461 8.545380 5.033829 43 1 0 5.020853 6.851107 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094446 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801020 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669823 7 N 6.484101 5.219800 3.475086 4.011207 4.631694 8 N 5.302513 5.311675 3.618896 2.865076 3.618253 9 N 2.598338 7.657680 4.713121 4.189885 4.254702 10 N 9.320711 14.630174 11.545488 11.681201 11.608720 11 C 7.235835 5.126932 4.674487 4.576512 5.108186 12 C 5.568776 5.288828 4.852254 3.001832 3.659858 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331792 1.348976 4.079336 4.160385 3.809967 18 C 7.063956 2.369917 3.618503 5.045656 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672466 4.150846 2.852210 2.984231 23 C 1.677169 8.417660 6.559730 4.407526 4.361108 24 C 2.557299 8.559292 6.029032 4.879373 4.869720 25 C 3.983313 9.786924 7.035961 6.335607 6.300968 26 C 4.663072 10.853588 8.384117 7.272155 7.203753 27 C 6.038597 12.030166 9.399860 8.609980 8.533386 28 C 6.743145 12.242463 9.258687 9.102422 9.042739 29 C 6.300893 11.314099 8.061835 8.380999 8.349510 30 C 4.997514 10.058773 6.859172 7.001856 6.986978 31 C 8.165206 13.551539 10.503885 10.525427 10.457910 32 H 8.268945 5.376999 5.227165 5.589710 6.057400 33 H 5.025473 5.672008 5.465883 2.679094 3.332075 34 H 4.753548 2.554367 4.517325 2.435674 1.977879 35 H 8.059593 2.575746 4.533453 6.083285 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189115 7.623824 5.177872 5.087105 38 H 4.369673 10.880107 8.761946 7.110181 7.027744 39 H 6.720189 12.879685 10.420687 9.387536 9.294461 40 H 7.134681 11.674679 8.199941 9.014103 8.994656 41 H 4.954285 9.394961 5.925361 6.578602 6.595291 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902824 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505514 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940323 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311252 13 C 3.585207 2.425809 1.439048 4.670149 12.093895 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190224 2.854673 4.636938 12.034580 16 C 4.138499 3.715697 3.435967 5.579978 12.900104 17 C 4.757620 4.279877 4.388758 6.621086 13.697107 18 C 5.457351 4.463564 4.867596 6.861516 13.678174 19 C 5.528346 4.018034 4.466450 6.153801 12.905085 20 C 4.937299 3.327858 3.468024 5.039969 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807168 2.298117 7.752103 24 C 8.844084 7.969741 6.992065 1.332971 6.837549 25 C 10.264087 9.270737 8.353270 2.431061 5.370234 26 C 11.271638 10.439893 9.438710 3.704820 4.818496 27 C 12.585968 11.655285 10.702908 4.843904 3.498978 28 C 12.976309 11.827161 10.997163 5.043950 2.586979 29 C 12.118427 10.814719 10.087310 4.204672 3.500453 30 C 10.750620 9.497901 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377795 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986573 4.119275 3.586219 5.785938 13.125083 35 H 6.247530 5.344451 5.863535 7.794856 14.368370 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685671 38 H 11.130219 10.506568 9.414432 4.059817 5.615680 39 H 13.390373 12.561751 11.559312 5.803115 3.480517 40 H 12.604775 11.152696 10.534840 4.841860 3.482035 41 H 10.143303 8.746377 8.095662 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747724 11.937493 43 H 4.000113 3.234047 2.078033 4.612352 11.872689 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709435 3.552529 2.554301 1.394127 17 C 4.484912 4.662939 4.679196 3.815961 2.384400 18 C 4.847222 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464008 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564746 2.556191 3.607864 23 C 8.788091 7.188155 5.609752 4.707550 5.824912 24 C 8.969160 7.608756 5.669432 4.773104 5.746761 25 C 10.325551 9.034231 6.989849 6.140868 7.021119 26 C 11.443651 10.009220 8.100950 7.267670 8.221874 27 C 12.702158 11.329636 9.336436 8.525508 9.416481 28 C 12.948793 11.758383 9.598527 8.809875 9.571111 29 C 11.978232 10.947595 8.687381 7.912679 8.567756 30 C 10.639305 9.577759 7.348189 6.542541 7.240136 31 C 14.318570 13.165931 10.970745 10.203242 10.923962 32 H 1.077326 3.125913 4.441313 5.199110 4.727685 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495485 3.790415 2.785412 2.174664 35 H 5.599367 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516597 5.651035 6.785040 38 H 11.429013 9.850306 8.137408 7.309228 8.353969 39 H 13.575313 12.117796 10.211555 9.408159 10.342657 40 H 12.356511 11.480372 9.142533 8.407969 8.942003 41 H 9.923326 9.026058 6.718907 5.936231 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489168 4.282132 23 C 6.431178 7.629159 8.223993 7.788543 6.641304 24 C 6.545370 7.634433 7.998962 7.393609 6.290133 25 C 7.850305 8.852058 9.098712 8.430215 7.405385 26 C 8.961216 10.000750 10.341807 9.743715 8.708907 27 C 10.185903 11.163510 11.414963 10.771143 9.793509 28 C 10.427604 11.304069 11.386120 10.646326 9.752006 29 C 9.496605 10.307796 10.275078 9.463079 8.612548 30 C 8.173994 9.041143 9.075100 8.282957 7.363496 31 C 11.786427 12.615665 12.637385 11.876736 11.035440 32 H 4.728558 4.847660 5.040748 5.009471 4.813615 33 H 4.036837 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287615 8.493302 9.166450 8.800776 7.666938 38 H 8.996798 10.104619 10.582937 10.075404 8.996784 39 H 11.060549 12.062848 12.374881 11.774178 10.784665 40 H 9.915983 10.629746 10.458090 9.580193 8.822491 41 H 7.515769 8.313488 8.233986 7.367715 6.489175 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289577 6.667108 7.264846 8.713822 34 H 3.879136 4.600947 6.241741 6.585052 7.952692 35 H 6.010989 7.081354 9.173824 8.918116 9.959519 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868273 7.063597 43 H 2.812449 3.524693 5.229450 5.430408 6.752138 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664107 13.857842 12.841131 11.518703 33 H 9.575732 10.926284 11.472345 10.771198 9.400292 34 H 8.948254 10.227492 10.609005 9.791403 8.449725 35 H 11.198963 12.228336 12.148255 11.020632 9.873360 36 H 6.234688 7.305142 7.293881 6.206549 4.909631 37 H 2.874486 4.204787 5.250172 5.291778 4.306129 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258727 9.408742 9.522626 8.511984 7.226623 43 H 7.750196 9.004273 9.370708 8.570122 7.244701 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994210 5.009016 3.572622 0.000000 35 H 13.357581 5.625498 7.020642 4.248599 0.000000 36 H 8.610218 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665106 7.289204 6.989745 10.101458 38 H 4.566884 12.443507 9.311931 8.855088 11.466979 39 H 2.665426 14.557950 11.648804 11.033975 13.189432 40 H 2.667060 13.165944 11.391361 10.310404 11.146971 41 H 4.582931 10.755167 8.959053 7.905247 9.018615 42 H 10.845856 4.578993 3.826620 4.525709 6.122093 43 H 10.746820 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018266 8.424141 10.335906 8.854396 43 H 3.371640 6.048261 7.698154 9.818791 9.106269 41 42 43 41 H 0.000000 42 H 6.495010 0.000000 43 H 6.738158 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426711041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074800770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000005 0.000003 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3192 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 846. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2144 1811. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001125 -0.000000238 -0.000000595 2 9 -0.000001792 0.000002781 0.000000646 3 9 0.000000918 -0.000000057 0.000000337 4 8 -0.000001590 0.000000068 -0.000000592 5 1 -0.000001734 0.000000682 -0.000000345 6 7 -0.000002456 -0.000000395 -0.000001149 7 7 -0.000000904 -0.000000580 -0.000000656 8 7 -0.000001242 -0.000000738 -0.000000846 9 7 0.000000626 -0.000000239 0.000000098 10 7 0.000003661 -0.000000744 0.000001107 11 6 -0.000001651 -0.000000377 -0.000000815 12 6 -0.000002174 -0.000000608 -0.000001147 13 6 -0.000000671 -0.000000903 -0.000000682 14 6 -0.000000682 -0.000000103 -0.000000313 15 6 -0.000000515 0.000000823 0.000000171 16 6 -0.000001271 0.000001377 0.000000182 17 6 -0.000001099 0.000002145 0.000000577 18 6 -0.000000173 0.000002252 0.000000999 19 6 0.000000487 0.000001151 0.000000909 20 6 0.000000244 0.000000907 0.000000408 21 6 0.000000027 -0.000000134 -0.000000088 22 6 -0.000000081 -0.000000248 -0.000000138 23 6 -0.000000552 -0.000000376 -0.000000393 24 6 0.000000386 -0.000000400 0.000000028 25 6 0.000001086 -0.000000455 0.000000185 26 6 0.000000841 -0.000000608 0.000000069 27 6 0.000001493 -0.000000590 0.000000287 28 6 0.000002414 -0.000000596 0.000000692 29 6 0.000002664 -0.000000531 0.000000882 30 6 0.000001999 -0.000000382 0.000000609 31 6 0.000003166 -0.000000762 0.000000716 32 1 -0.000001613 -0.000000241 -0.000000745 33 1 -0.000002595 -0.000000670 -0.000001336 34 1 -0.000001926 0.000001443 -0.000000043 35 1 -0.000000157 0.000002704 0.000001254 36 1 0.000000718 -0.000000181 0.000000187 37 1 -0.000000916 -0.000000442 -0.000000550 38 1 0.000000145 -0.000000658 -0.000000261 39 1 0.000001330 -0.000000784 0.000000127 40 1 0.000003385 -0.000000450 0.000001094 41 1 0.000002186 -0.000000295 0.000000696 42 1 0.000000030 -0.000001121 -0.000000533 43 1 -0.000000885 -0.000001427 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000028 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 33 Trust test= 0.00D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00089 0.00324 0.00513 0.00615 0.01043 Eigenvalues --- 0.01168 0.01356 0.01518 0.01616 0.01839 Eigenvalues --- 0.01856 0.01882 0.01932 0.02071 0.02118 Eigenvalues --- 0.02124 0.02180 0.02184 0.02188 0.02221 Eigenvalues --- 0.02224 0.02227 0.02246 0.02254 0.02259 Eigenvalues --- 0.02283 0.02356 0.02480 0.02486 0.02499 Eigenvalues --- 0.02637 0.03580 0.04624 0.05171 0.05470 Eigenvalues --- 0.05576 0.06358 0.06456 0.07142 0.07406 Eigenvalues --- 0.07948 0.08355 0.09172 0.11988 0.12742 Eigenvalues --- 0.14821 0.15730 0.15902 0.15968 0.15992 Eigenvalues --- 0.16002 0.16006 0.16011 0.16053 0.16091 Eigenvalues --- 0.16120 0.16570 0.19808 0.21971 0.22153 Eigenvalues --- 0.22921 0.23019 0.23143 0.23628 0.23794 Eigenvalues --- 0.23922 0.24264 0.24478 0.24880 0.25024 Eigenvalues --- 0.25089 0.25603 0.25712 0.25852 0.26302 Eigenvalues --- 0.28434 0.28559 0.32823 0.33854 0.34684 Eigenvalues --- 0.34904 0.35394 0.35521 0.35776 0.35836 Eigenvalues --- 0.35876 0.35914 0.35960 0.36095 0.36274 Eigenvalues --- 0.36335 0.36465 0.36826 0.38323 0.40536 Eigenvalues --- 0.41106 0.41492 0.42111 0.42374 0.42966 Eigenvalues --- 0.43798 0.45409 0.45694 0.46215 0.46700 Eigenvalues --- 0.47014 0.47277 0.47454 0.48930 0.49753 Eigenvalues --- 0.50234 0.52040 0.52231 0.52533 0.53329 Eigenvalues --- 0.54195 0.55026 0.55911 0.56787 0.57716 Eigenvalues --- 0.60577 0.67825 1.28828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.17845417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.90191059D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58129 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07683 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 -0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 -0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84923 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00001 -0.00001 1.75960 D21 -0.34794 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01158 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00001 0.00001 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01693 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00008 -0.00008 -3.08831 D80 0.05442 -0.00000 0.00000 -0.00007 -0.00007 0.05435 D81 0.06369 -0.00000 0.00000 -0.00008 -0.00008 0.06361 D82 -3.07684 -0.00000 0.00000 -0.00008 -0.00008 -3.07692 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00207 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.238371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233371 5.344307 7.762079 2 9 0 -0.192819 7.364472 1.408855 3 9 0 2.988632 10.101255 4.849794 4 8 0 2.753334 5.899693 5.089465 5 1 0 1.810247 5.708262 5.017231 6 7 0 4.879502 6.223241 1.535609 7 7 0 4.822744 8.231680 2.565749 8 7 0 4.702750 7.230433 3.465403 9 7 0 1.899208 7.717133 8.766762 10 7 0 -0.129092 9.168663 15.927173 11 6 0 4.929737 7.575354 1.428881 12 6 0 4.727004 6.045103 2.832367 13 6 0 4.435495 7.514605 4.850567 14 6 0 2.939419 7.292768 5.172216 15 6 0 2.056326 8.057325 4.144998 16 6 0 1.276530 7.346184 3.234072 17 6 0 0.555180 8.056923 2.292454 18 6 0 0.538560 9.448484 2.268206 19 6 0 1.343659 10.156646 3.144552 20 6 0 2.093869 9.443090 4.035548 21 6 0 2.584528 7.821474 6.499731 22 6 0 2.229501 7.105356 7.620686 23 6 0 1.796179 5.502945 9.373474 24 6 0 1.660177 6.848506 9.749191 25 6 0 1.279220 7.323971 11.084325 26 6 0 1.084614 6.438176 12.147060 27 6 0 0.722324 6.908532 13.395427 28 6 0 0.550613 8.280956 13.594270 29 6 0 0.744871 9.175780 12.537585 30 6 0 1.106587 8.695425 11.294150 31 6 0 0.175582 8.770780 14.882150 32 1 0 5.055341 8.089335 0.490436 33 1 0 4.634214 5.108367 3.353473 34 1 0 1.258252 6.267548 3.202159 35 1 0 -0.146317 9.934154 1.579265 36 1 0 2.592021 8.895555 6.618913 37 1 0 1.648530 4.628799 9.985850 38 1 0 1.217772 5.374840 12.011983 39 1 0 0.573307 6.221108 14.214704 40 1 0 0.611282 10.235639 12.696387 41 1 0 1.258402 9.376614 10.470379 42 1 0 4.713467 8.545397 5.033818 43 1 0 5.020878 6.851127 5.483605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094429 0.000000 3 F 5.628533 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801015 4.446986 4.551375 0.965027 0.000000 6 N 6.822277 5.200666 5.440423 4.153934 4.669821 7 N 6.484106 5.219802 3.475074 4.011205 4.631689 8 N 5.302521 5.311681 3.618890 2.865077 3.618252 9 N 2.598337 7.657659 4.713123 4.189885 4.254698 10 N 9.320713 14.630130 11.545486 11.681201 11.608714 11 C 7.235839 5.126934 4.674475 4.576510 5.108181 12 C 5.568786 5.288836 4.852249 3.001834 3.659858 13 C 4.246934 5.769680 2.963810 2.344073 3.191015 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524940 3.609041 2.354482 2.456260 2.517825 16 C 5.042410 2.343233 3.623847 2.777727 2.479375 17 C 6.331778 1.348976 4.079336 4.160384 3.809962 18 C 7.063943 2.369917 3.618502 5.045656 4.812857 19 C 6.728429 3.629000 2.369991 4.887896 4.848995 20 C 5.541346 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817175 2.843061 2.389684 2.694992 22 C 1.766720 6.672452 4.150848 2.852211 2.984229 23 C 1.677169 8.417634 6.559732 4.407527 4.361101 24 C 2.557299 8.559264 6.029034 4.879373 4.869714 25 C 3.983314 9.786892 7.035963 6.335608 6.300962 26 C 4.663073 10.853520 8.384124 7.272155 7.203733 27 C 6.038598 12.030098 9.399865 8.609980 8.533369 28 C 6.743147 12.242424 9.258687 9.102423 9.042733 29 C 6.300895 11.314094 8.061830 8.381000 8.349516 30 C 4.997515 10.058774 6.859167 7.001858 6.986987 31 C 8.165208 13.551497 10.503884 10.525427 10.457904 32 H 8.268947 5.376998 5.227151 5.589707 6.057393 33 H 5.025487 5.672018 5.465880 2.679099 3.332080 34 H 4.753535 2.554367 4.517325 2.435674 1.977874 35 H 8.059578 2.575746 4.533453 6.083285 5.788429 36 H 3.747909 6.102807 2.177337 3.367554 3.651765 37 H 2.408142 9.189087 7.623826 5.177871 5.087098 38 H 4.369675 10.880015 8.761958 7.110182 7.027713 39 H 6.720190 12.879596 10.420694 9.387535 9.294435 40 H 7.134683 11.674697 8.199931 9.014104 8.994670 41 H 4.954286 9.394997 5.925350 6.578605 6.595313 42 H 4.882751 6.213420 2.330153 3.293170 4.059347 43 H 3.902838 6.636998 3.885238 2.490447 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962628 6.874910 6.016738 0.000000 10 N 15.520265 14.280275 13.505523 7.582375 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437968 12 C 1.317790 2.204852 1.343997 6.783005 14.311262 13 C 3.585207 2.425809 1.439048 4.670156 12.093906 14 C 4.258253 3.349946 2.454879 3.766018 11.340363 15 C 4.259471 3.190219 2.854673 4.636930 12.034565 16 C 4.138501 3.715696 3.435971 5.579963 12.900078 17 C 4.757622 4.279876 4.388762 6.621068 13.697071 18 C 5.457350 4.463561 4.867598 6.861499 13.678137 19 C 5.528342 4.018028 4.466449 6.153789 12.905057 20 C 4.937294 3.327850 3.468022 5.039961 12.100727 21 C 5.697698 4.544678 3.747445 2.370650 9.902288 22 C 6.695431 5.791883 4.837250 1.340468 8.877946 23 C 8.453274 7.934180 6.807178 2.298117 7.752105 24 C 8.844090 7.969745 6.992075 1.332971 6.837549 25 C 10.264093 9.270741 8.353280 2.431061 5.370234 26 C 11.271658 10.439914 9.438737 3.704822 4.818496 27 C 12.585985 11.655303 10.702933 4.843906 3.498977 28 C 12.976316 11.827164 10.997172 5.043950 2.586979 29 C 12.118421 10.814707 10.087303 4.204670 3.500452 30 C 10.750614 9.497887 8.738871 2.823648 4.818273 31 C 14.378698 13.174994 12.377804 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865511 16.319808 33 H 2.146564 3.226629 2.126120 6.602244 14.045392 34 H 3.986578 4.119276 3.586225 5.785925 13.125058 35 H 6.247531 5.344450 5.863538 7.794836 14.368324 36 H 6.181732 4.673863 4.143964 2.545963 9.701688 37 H 9.186294 8.838229 7.655912 3.329688 7.685677 38 H 11.130250 10.506603 9.414475 4.059821 5.615679 39 H 13.390398 12.561778 11.559347 5.803117 3.480517 40 H 12.604761 11.152671 10.534820 4.841856 3.482035 41 H 10.143286 8.746347 8.095636 2.463091 5.634268 42 H 4.202076 2.490326 2.046747 4.747731 11.937504 43 H 4.000112 3.234048 2.078032 4.612366 11.872712 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248974 3.197971 1.546257 0.000000 15 C 3.983225 3.592291 2.540239 1.555499 0.000000 16 C 4.081318 3.709441 3.552531 2.554301 1.394127 17 C 4.484910 4.662943 4.679198 3.815962 2.384400 18 C 4.847218 5.426264 5.059108 4.341026 2.785909 19 C 4.739890 5.333786 4.410252 3.854825 2.432271 20 C 4.280806 4.464007 3.141102 2.575044 1.390587 21 C 5.592326 4.603830 2.497997 1.472336 2.424745 22 C 6.771309 5.503604 3.564752 2.556191 3.607858 23 C 8.788096 7.188167 5.609765 4.707551 5.824903 24 C 8.969163 7.608766 5.669444 4.773104 5.746751 25 C 10.325554 9.034241 6.989861 6.140868 7.021108 26 C 11.443667 10.009246 8.100983 7.267674 8.221853 27 C 12.702173 11.329660 9.336466 8.525511 9.416459 28 C 12.948795 11.758394 9.598539 8.809875 9.571098 29 C 11.978221 10.947592 8.687373 7.912676 8.567752 30 C 10.639294 9.577755 7.348179 6.542537 7.240134 31 C 14.318571 13.165941 10.970756 10.203241 10.923948 32 H 1.077326 3.125912 4.441313 5.199106 4.727678 33 H 3.142835 1.075934 2.840909 3.309345 3.996044 34 H 4.281900 3.495492 3.790418 2.785412 2.174665 35 H 5.599364 6.359579 6.127694 5.422913 3.867443 36 H 5.843311 5.198188 2.903871 2.186902 2.666430 37 H 9.626538 7.915506 6.516608 5.651035 6.785030 38 H 11.429042 9.850346 8.137458 7.309236 8.353942 39 H 13.575336 12.117828 10.211596 9.408163 10.342631 40 H 12.356491 11.480359 9.142512 8.407964 8.942005 41 H 9.923303 9.026039 6.718876 5.936225 6.510580 42 H 3.739430 3.331372 1.083228 2.176115 2.844048 43 H 4.119903 2.786592 1.087940 2.150460 3.469200 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812688 2.399294 1.384795 0.000000 20 C 2.389020 2.706917 2.354254 1.365962 0.000000 21 C 3.549829 4.677059 4.973827 4.272004 2.990415 22 C 4.495390 5.665588 6.082645 5.489159 4.282127 23 C 6.431160 7.629137 8.223972 7.788529 6.641296 24 C 6.545352 7.634410 7.998940 7.393594 6.290124 25 C 7.850285 8.852031 9.098686 8.430196 7.405374 26 C 8.961175 10.000696 10.341755 9.743679 8.708888 27 C 10.185863 11.163456 11.414909 10.771107 9.793490 28 C 10.427581 11.304037 11.386087 10.646302 9.751992 29 C 9.496601 10.307790 10.275070 9.463071 8.612542 30 C 8.173994 9.041143 9.075098 8.282954 7.363493 31 C 11.786402 12.615631 12.637350 11.876710 11.035424 32 H 4.728554 4.847656 5.040740 5.009460 4.813604 33 H 4.036845 5.143759 6.065377 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890462 3.387751 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948191 4.854923 4.842632 3.901275 2.687327 37 H 7.287597 8.493279 9.166429 8.800762 7.666930 38 H 8.996742 10.104546 10.582868 10.075359 8.996762 39 H 11.060497 12.062777 12.374812 11.774131 10.784641 40 H 9.915992 10.629759 10.458099 9.580196 8.822490 41 H 7.515791 8.313517 8.234013 7.367731 6.489181 42 H 4.060755 5.004502 5.088617 4.185816 2.943584 43 H 4.396092 5.619595 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376739 0.000000 23 C 3.775642 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551547 1.467576 0.000000 26 C 6.004630 4.716350 3.012268 2.499884 1.397108 27 C 7.200825 5.971428 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788992 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211264 32 H 6.502945 7.732661 9.809175 9.939382 11.272770 33 H 4.632613 5.289586 6.667125 7.264860 8.713837 34 H 3.879133 4.600937 6.241724 6.585034 7.952673 35 H 6.010983 7.081340 9.173800 8.918090 9.959487 36 H 1.080699 2.083214 4.441933 3.854527 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933767 38 H 6.183766 4.827191 2.704200 2.736356 2.159499 39 H 8.131850 6.856088 5.044668 4.638505 3.393213 40 H 6.936889 6.179000 5.902891 4.610728 3.394510 41 H 4.465772 3.771259 4.061738 2.659486 2.142594 42 H 2.684277 3.864672 6.049768 5.868284 7.063608 43 H 2.812452 3.524704 5.229470 5.430427 6.752159 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397344 0.000000 29 C 2.786110 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424567 13.664117 13.857840 12.841118 11.518690 33 H 9.575763 10.926313 11.472360 10.771200 9.400292 34 H 8.948213 10.227452 10.608983 9.791401 8.449728 35 H 11.198899 12.228270 12.148214 11.020623 9.873358 36 H 6.234693 7.305146 7.293880 6.206542 4.909624 37 H 2.874487 4.204790 5.250178 5.291785 4.306135 38 H 1.080120 2.124052 3.375536 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258763 9.408775 9.522637 8.511971 7.226606 43 H 7.750247 9.004320 9.370729 8.570116 7.244691 31 32 33 34 35 31 C 0.000000 32 H 15.211766 0.000000 33 H 12.891976 4.154575 0.000000 34 H 11.994187 5.009015 3.572634 0.000000 35 H 13.357537 5.625492 7.020648 4.248599 0.000000 36 H 8.610216 6.654034 5.401522 4.512157 5.828828 37 H 6.580223 10.665109 7.289219 6.989726 10.101432 38 H 4.566883 12.443531 9.311976 8.855030 11.466895 39 H 2.665426 14.557967 11.648841 11.033922 13.189347 40 H 2.667060 13.165922 11.391354 10.310415 11.146983 41 H 4.582931 10.755143 8.959040 7.905271 9.018647 42 H 10.845867 4.578994 3.826620 4.525713 6.122098 43 H 10.746842 5.144519 2.779242 4.438796 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585530 2.201669 0.000000 39 H 8.302042 4.644864 2.446116 0.000000 40 H 6.531067 6.313442 4.946070 4.292225 0.000000 41 H 4.104114 4.788394 4.288635 4.944344 2.472205 42 H 2.671267 7.018276 8.424198 10.335952 8.854366 43 H 3.371640 6.048279 7.698231 9.818854 9.106244 41 42 43 41 H 0.000000 42 H 6.494966 0.000000 43 H 6.738118 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356109 0.0584202 0.0556194 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0431472865 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0079562547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000076 -0.000042 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2273 1522. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2482 2404. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 6 cycles NFock= 6 Conv=0.10D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001212 -0.000000212 -0.000000431 2 9 -0.000001770 0.000002776 0.000000618 3 9 0.000001014 0.000000037 0.000000436 4 8 -0.000001567 0.000000038 -0.000000583 5 1 -0.000001731 0.000000684 -0.000000333 6 7 -0.000002457 -0.000000344 -0.000001224 7 7 -0.000000834 -0.000000681 -0.000000638 8 7 -0.000001337 -0.000000835 -0.000000927 9 7 0.000000657 -0.000000351 0.000000033 10 7 0.000003711 -0.000000776 0.000001017 11 6 -0.000001657 -0.000000310 -0.000000894 12 6 -0.000002112 -0.000000533 -0.000000975 13 6 -0.000000743 -0.000000939 -0.000000606 14 6 -0.000000765 0.000000057 -0.000000202 15 6 -0.000000434 0.000000527 0.000000226 16 6 -0.000001243 0.000001497 0.000000149 17 6 -0.000001129 0.000002192 0.000000583 18 6 -0.000000289 0.000001955 0.000000910 19 6 0.000000438 0.000001678 0.000000830 20 6 0.000000270 0.000000653 0.000000430 21 6 0.000000012 -0.000000309 -0.000000140 22 6 -0.000000034 -0.000000128 -0.000000082 23 6 -0.000000493 -0.000000374 -0.000000540 24 6 0.000000310 -0.000000354 0.000000020 25 6 0.000001108 -0.000000419 0.000000190 26 6 0.000000866 -0.000000625 -0.000000041 27 6 0.000001535 -0.000000701 0.000000297 28 6 0.000002471 -0.000000700 0.000000564 29 6 0.000002653 -0.000000402 0.000000760 30 6 0.000002034 -0.000000488 0.000000507 31 6 0.000003007 -0.000000611 0.000001115 32 1 -0.000001603 -0.000000246 -0.000000765 33 1 -0.000002624 -0.000000681 -0.000001318 34 1 -0.000001941 0.000001481 -0.000000021 35 1 -0.000000149 0.000002718 0.000001250 36 1 0.000000722 -0.000000188 0.000000190 37 1 -0.000000908 -0.000000408 -0.000000559 38 1 0.000000175 -0.000000645 -0.000000258 39 1 0.000001341 -0.000000785 0.000000166 40 1 0.000003359 -0.000000421 0.000001116 41 1 0.000002154 -0.000000299 0.000000707 42 1 0.000000049 -0.000001118 -0.000000541 43 1 -0.000000854 -0.000001411 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000042 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 34 DE= 3.27D-11 DEPred=-1.24D-11 R=-2.64D+00 Trust test=-2.64D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00350 0.00515 0.00609 0.01037 Eigenvalues --- 0.01169 0.01356 0.01513 0.01618 0.01839 Eigenvalues --- 0.01855 0.01877 0.01937 0.02069 0.02118 Eigenvalues --- 0.02123 0.02174 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02227 0.02245 0.02254 0.02258 Eigenvalues --- 0.02283 0.02357 0.02480 0.02485 0.02499 Eigenvalues --- 0.02639 0.03579 0.04621 0.05168 0.05470 Eigenvalues --- 0.05575 0.06371 0.06453 0.07151 0.07387 Eigenvalues --- 0.07948 0.08352 0.09168 0.11973 0.12736 Eigenvalues --- 0.14648 0.15727 0.15896 0.15969 0.15991 Eigenvalues --- 0.16002 0.16006 0.16010 0.16052 0.16091 Eigenvalues --- 0.16122 0.16574 0.19835 0.21940 0.22132 Eigenvalues --- 0.22927 0.23018 0.23129 0.23632 0.23794 Eigenvalues --- 0.23910 0.24250 0.24486 0.24872 0.25026 Eigenvalues --- 0.25094 0.25592 0.25725 0.25851 0.26300 Eigenvalues --- 0.28438 0.28573 0.32837 0.33829 0.34706 Eigenvalues --- 0.34903 0.35402 0.35526 0.35778 0.35837 Eigenvalues --- 0.35875 0.35911 0.35961 0.36096 0.36283 Eigenvalues --- 0.36335 0.36462 0.36814 0.38370 0.40510 Eigenvalues --- 0.41026 0.41510 0.41991 0.42390 0.42966 Eigenvalues --- 0.43802 0.45398 0.45663 0.46221 0.46690 Eigenvalues --- 0.47028 0.47269 0.47450 0.48933 0.49761 Eigenvalues --- 0.50180 0.51926 0.52218 0.52528 0.53357 Eigenvalues --- 0.54173 0.55042 0.55835 0.56813 0.57724 Eigenvalues --- 0.60549 0.67818 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.81951060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.75291312D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07683 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 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2.09479 A64 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84923 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06884 -0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09616 -0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21106 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10581 0.00000 0.00000 0.00001 0.00001 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94374 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00001 0.00001 1.20737 D49 2.24534 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00001 0.00001 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01158 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00001 -0.00001 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01693 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13309 D78 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00127 D79 -3.08831 0.00000 0.00000 0.00007 0.00007 -3.08825 D80 0.05435 0.00000 0.00000 0.00006 0.00006 0.05441 D81 0.06361 0.00000 0.00000 0.00007 0.00007 0.06368 D82 -3.07692 0.00000 0.00000 0.00006 0.00006 -3.07685 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.041216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233341 5.344308 7.762074 2 9 0 -0.192797 7.364503 1.408820 3 9 0 2.988636 10.101256 4.849801 4 8 0 2.753305 5.899695 5.089460 5 1 0 1.810216 5.708272 5.017222 6 7 0 4.879506 6.223223 1.535623 7 7 0 4.822761 8.231663 2.565762 8 7 0 4.702744 7.230417 3.465414 9 7 0 1.899193 7.717134 8.766761 10 7 0 -0.129061 9.168655 15.927188 11 6 0 4.929758 7.575335 1.428895 12 6 0 4.726992 6.045087 2.832380 13 6 0 4.435481 7.514593 4.850576 14 6 0 2.939401 7.292769 5.172214 15 6 0 2.056324 8.057333 4.144990 16 6 0 1.276532 7.346201 3.234054 17 6 0 0.555197 8.056947 2.292429 18 6 0 0.538588 9.448508 2.268184 19 6 0 1.343682 10.156663 3.144540 20 6 0 2.093877 9.443098 4.035543 21 6 0 2.584508 7.821475 6.499729 22 6 0 2.229479 7.105357 7.620683 23 6 0 1.796158 5.502946 9.373471 24 6 0 1.660164 6.848508 9.749190 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084690 6.438180 12.147080 27 6 0 0.722409 6.908534 13.395450 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744806 9.175771 12.537575 30 6 0 1.106515 8.695418 11.294137 31 6 0 0.175605 8.770773 14.882162 32 1 0 5.055379 8.089315 0.490452 33 1 0 4.634184 5.108352 3.353484 34 1 0 1.258247 6.267565 3.202139 35 1 0 -0.146277 9.934184 1.579235 36 1 0 2.592004 8.895555 6.618911 37 1 0 1.648503 4.628801 9.985847 38 1 0 1.217908 5.374850 12.012015 39 1 0 0.573454 6.221114 14.214742 40 1 0 0.611162 10.235625 12.696365 41 1 0 1.258269 9.376604 10.470352 42 1 0 4.713459 8.545383 5.033828 43 1 0 5.020854 6.851111 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094446 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801020 4.446991 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440432 4.153934 4.669823 7 N 6.484102 5.219800 3.475086 4.011207 4.631694 8 N 5.302513 5.311674 3.618896 2.865076 3.618253 9 N 2.598338 7.657680 4.713120 4.189885 4.254702 10 N 9.320711 14.630175 11.545488 11.681202 11.608721 11 C 7.235835 5.126931 4.674487 4.576512 5.108186 12 C 5.568777 5.288828 4.852255 3.001832 3.659858 13 C 4.246926 5.769677 2.963813 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331792 1.348976 4.079336 4.160385 3.809967 18 C 7.063956 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694992 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417660 6.559729 4.407526 4.361108 24 C 2.557299 8.559292 6.029031 4.879373 4.869720 25 C 3.983313 9.786925 7.035961 6.335607 6.300968 26 C 4.663071 10.853583 8.384117 7.272155 7.203751 27 C 6.038596 12.030162 9.399861 8.609980 8.533385 28 C 6.743145 12.242464 9.258687 9.102423 9.042739 29 C 6.300893 11.314105 8.061834 8.381000 8.349512 30 C 4.997514 10.058779 6.859171 7.001857 6.986981 31 C 8.165206 13.551540 10.503885 10.525428 10.457911 32 H 8.268945 5.376998 5.227165 5.589710 6.057400 33 H 5.025474 5.672009 5.465883 2.679094 3.332075 34 H 4.753548 2.554367 4.517325 2.435674 1.977879 35 H 8.059593 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189115 7.623824 5.177872 5.087105 38 H 4.369672 10.880099 8.761947 7.110181 7.027740 39 H 6.720189 12.879678 10.420688 9.387535 9.294458 40 H 7.134681 11.674689 8.199940 9.014104 8.994659 41 H 4.954286 9.394972 5.925360 6.578603 6.595296 42 H 4.882745 6.213414 2.330155 3.293170 4.059347 43 H 3.902824 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520260 14.280273 13.505514 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940323 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311252 13 C 3.585207 2.425809 1.439048 4.670149 12.093895 14 C 4.258255 3.349949 2.454880 3.766018 11.340364 15 C 4.259474 3.190224 2.854673 4.636939 12.034581 16 C 4.138498 3.715696 3.435966 5.579978 12.900104 17 C 4.757620 4.279876 4.388758 6.621086 13.697108 18 C 5.457351 4.463564 4.867596 6.861517 13.678175 19 C 5.528347 4.018035 4.466450 6.153801 12.905085 20 C 4.937299 3.327858 3.468025 5.039969 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837245 1.340469 8.877946 23 C 8.453266 7.934174 6.807168 2.298117 7.752103 24 C 8.844084 7.969741 6.992065 1.332971 6.837549 25 C 10.264087 9.270737 8.353270 2.431061 5.370234 26 C 11.271640 10.439895 9.438712 3.704820 4.818496 27 C 12.585969 11.655286 10.702910 4.843905 3.498978 28 C 12.976310 11.827160 10.997163 5.043951 2.586979 29 C 12.118425 10.814717 10.087308 4.204672 3.500453 30 C 10.750619 9.497899 8.738878 2.823651 4.818274 31 C 14.378692 13.174991 12.377795 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986573 4.119274 3.586218 5.785939 13.125083 35 H 6.247530 5.344451 5.863535 7.794857 14.368371 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685671 38 H 11.130222 10.506571 9.414436 4.059817 5.615680 39 H 13.390375 12.561753 11.559315 5.803116 3.480517 40 H 12.604773 11.152692 10.534836 4.841860 3.482035 41 H 10.143301 8.746373 8.095658 2.463096 5.634269 42 H 4.202076 2.490325 2.046747 4.747724 11.937493 43 H 4.000113 3.234047 2.078033 4.612352 11.872689 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709435 3.552529 2.554301 1.394127 17 C 4.484911 4.662939 4.679196 3.815961 2.384400 18 C 4.847222 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564746 2.556191 3.607864 23 C 8.788091 7.188155 5.609753 4.707550 5.824912 24 C 8.969160 7.608757 5.669433 4.773104 5.746761 25 C 10.325551 9.034231 6.989849 6.140868 7.021119 26 C 11.443652 10.009222 8.100953 7.267670 8.221872 27 C 12.702160 11.329637 9.336438 8.525509 9.416479 28 C 12.948793 11.758383 9.598527 8.809875 9.571112 29 C 11.978230 10.947594 8.687379 7.912679 8.567758 30 C 10.639304 9.577758 7.348186 6.542540 7.240138 31 C 14.318570 13.165931 10.970745 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199110 4.727685 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599367 6.359575 6.127692 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516598 5.651035 6.785040 38 H 11.429016 9.850309 8.137413 7.309229 8.353966 39 H 13.575315 12.117798 10.211559 9.408159 10.342655 40 H 12.356509 11.480369 9.142529 8.407969 8.942006 41 H 9.923324 9.026055 6.718902 5.936231 6.510574 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489168 4.282132 23 C 6.431178 7.629159 8.223992 7.788543 6.641304 24 C 6.545370 7.634433 7.998961 7.393609 6.290133 25 C 7.850305 8.852058 9.098713 8.430215 7.405385 26 C 8.961214 10.000746 10.341803 9.743712 8.708905 27 C 10.185901 11.163507 11.414960 10.771141 9.793508 28 C 10.427605 11.304070 11.386120 10.646326 9.752006 29 C 9.496609 10.307800 10.275082 9.463082 8.612550 30 C 8.173998 9.041147 9.075104 8.282959 7.363498 31 C 11.786427 12.615666 12.637386 11.876736 11.035440 32 H 4.728557 4.847660 5.040748 5.009472 4.813615 33 H 4.036838 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287615 8.493302 9.166450 8.800776 7.666938 38 H 8.996792 10.104612 10.582930 10.075400 8.996782 39 H 11.060545 12.062842 12.374875 11.774174 10.784663 40 H 9.915989 10.629754 10.458096 9.580198 8.822493 41 H 7.515776 8.313497 8.233995 7.367721 6.489178 42 H 4.060751 5.004497 5.088612 4.185813 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960498 3.745548 2.413854 30 C 5.092602 4.157356 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289577 6.667109 7.264846 8.713822 34 H 3.879137 4.600948 6.241741 6.585052 7.952693 35 H 6.010989 7.081354 9.173824 8.918116 9.959519 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183759 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936895 6.179003 5.902888 4.610728 3.394510 41 H 4.465779 3.771263 4.061736 2.659486 2.142594 42 H 2.684277 3.864667 6.049758 5.868273 7.063597 43 H 2.812449 3.524693 5.229451 5.430408 6.752138 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424556 13.664108 13.857842 12.841129 11.518702 33 H 9.575734 10.926286 11.472345 10.771197 9.400291 34 H 8.948251 10.227490 10.609006 9.791407 8.449729 35 H 11.198959 12.228332 12.148255 11.020637 9.873365 36 H 6.234688 7.305143 7.293881 6.206548 4.909630 37 H 2.874485 4.204786 5.250173 5.291778 4.306129 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258730 9.408744 9.522626 8.511980 7.226619 43 H 7.750200 9.004276 9.370707 8.570118 7.244697 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994211 5.009015 3.572623 0.000000 35 H 13.357582 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401520 4.512158 5.828831 37 H 6.580217 10.665106 7.289204 6.989745 10.101457 38 H 4.566884 12.443509 9.311935 8.855083 11.466971 39 H 2.665426 14.557952 11.648806 11.033971 13.189425 40 H 2.667060 13.165942 11.391359 10.310410 11.146980 41 H 4.582931 10.755164 8.959050 7.905254 9.018625 42 H 10.845856 4.578993 3.826620 4.525708 6.122093 43 H 10.746820 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585520 2.201672 0.000000 39 H 8.302037 4.644862 2.446117 0.000000 40 H 6.531077 6.313435 4.946071 4.292225 0.000000 41 H 4.104126 4.788388 4.288635 4.944345 2.472205 42 H 2.671269 7.018266 8.424147 10.335910 8.854390 43 H 3.371639 6.048261 7.698162 9.818796 9.106263 41 42 43 41 H 0.000000 42 H 6.495002 0.000000 43 H 6.738150 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426525014 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074614746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000066 0.000037 -0.000020 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2841. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3339 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3371 2670. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001121 -0.000000261 -0.000000611 2 9 -0.000001784 0.000002791 0.000000647 3 9 0.000000912 -0.000000033 0.000000340 4 8 -0.000001598 0.000000085 -0.000000594 5 1 -0.000001734 0.000000671 -0.000000344 6 7 -0.000002456 -0.000000390 -0.000001128 7 7 -0.000000912 -0.000000545 -0.000000654 8 7 -0.000001234 -0.000000723 -0.000000851 9 7 0.000000624 -0.000000293 0.000000121 10 7 0.000003678 -0.000000765 0.000001047 11 6 -0.000001648 -0.000000415 -0.000000785 12 6 -0.000002180 -0.000000633 -0.000001174 13 6 -0.000000672 -0.000000884 -0.000000700 14 6 -0.000000706 -0.000000085 -0.000000305 15 6 -0.000000545 0.000000769 0.000000141 16 6 -0.000001235 0.000001451 0.000000235 17 6 -0.000001086 0.000002062 0.000000608 18 6 -0.000000252 0.000002115 0.000000906 19 6 0.000000473 0.000001478 0.000000880 20 6 0.000000341 0.000000687 0.000000516 21 6 0.000000037 -0.000000120 -0.000000098 22 6 -0.000000110 -0.000000225 -0.000000127 23 6 -0.000000542 -0.000000363 -0.000000368 24 6 0.000000420 -0.000000365 -0.000000009 25 6 0.000001067 -0.000000461 0.000000196 26 6 0.000000852 -0.000000567 0.000000036 27 6 0.000001520 -0.000000730 0.000000235 28 6 0.000002439 -0.000000614 0.000000615 29 6 0.000002686 -0.000000470 0.000000772 30 6 0.000001993 -0.000000432 0.000000590 31 6 0.000003098 -0.000000673 0.000000955 32 1 -0.000001613 -0.000000240 -0.000000738 33 1 -0.000002597 -0.000000670 -0.000001343 34 1 -0.000001932 0.000001443 -0.000000060 35 1 -0.000000153 0.000002733 0.000001255 36 1 0.000000717 -0.000000202 0.000000192 37 1 -0.000000919 -0.000000425 -0.000000577 38 1 0.000000138 -0.000000639 -0.000000238 39 1 0.000001332 -0.000000781 0.000000158 40 1 0.000003369 -0.000000431 0.000001115 41 1 0.000002178 -0.000000296 0.000000711 42 1 0.000000037 -0.000001122 -0.000000532 43 1 -0.000000880 -0.000001435 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000015 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 DE= -2.05D-11 DEPred=-1.04D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00089 0.00334 0.00511 0.00612 0.01035 Eigenvalues --- 0.01168 0.01355 0.01518 0.01618 0.01839 Eigenvalues --- 0.01855 0.01879 0.01937 0.02070 0.02118 Eigenvalues --- 0.02124 0.02173 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02226 0.02245 0.02254 0.02258 Eigenvalues --- 0.02283 0.02357 0.02480 0.02487 0.02499 Eigenvalues --- 0.02643 0.03582 0.04630 0.05174 0.05476 Eigenvalues --- 0.05576 0.06373 0.06462 0.07163 0.07409 Eigenvalues --- 0.07951 0.08355 0.09170 0.12001 0.12745 Eigenvalues --- 0.14709 0.15735 0.15897 0.15967 0.15991 Eigenvalues --- 0.16002 0.16006 0.16011 0.16056 0.16093 Eigenvalues --- 0.16123 0.16581 0.19804 0.21952 0.22148 Eigenvalues --- 0.22920 0.23019 0.23117 0.23635 0.23794 Eigenvalues --- 0.23917 0.24278 0.24502 0.24884 0.25029 Eigenvalues --- 0.25095 0.25612 0.25744 0.25852 0.26317 Eigenvalues --- 0.28456 0.28597 0.32838 0.33868 0.34684 Eigenvalues --- 0.34905 0.35405 0.35525 0.35781 0.35837 Eigenvalues --- 0.35875 0.35911 0.35961 0.36100 0.36289 Eigenvalues --- 0.36337 0.36468 0.36812 0.38365 0.40517 Eigenvalues --- 0.41120 0.41506 0.42057 0.42411 0.42966 Eigenvalues --- 0.43829 0.45403 0.45670 0.46222 0.46687 Eigenvalues --- 0.47026 0.47264 0.47450 0.48936 0.49808 Eigenvalues --- 0.50145 0.52018 0.52224 0.52531 0.53371 Eigenvalues --- 0.54160 0.55038 0.55852 0.56838 0.57726 Eigenvalues --- 0.60544 0.67830 1.28824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.20940070D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87962489D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 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0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 -0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 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0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.205529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192807 7.364485 1.408836 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810232 5.708267 5.017227 6 7 0 4.879505 6.223233 1.535617 7 7 0 4.822752 8.231673 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899200 7.717134 8.766762 10 7 0 -0.129076 9.168659 15.927180 11 6 0 4.929748 7.575345 1.428888 12 6 0 4.726999 6.045096 2.832375 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939409 7.292769 5.172215 15 6 0 2.056324 8.057329 4.144994 16 6 0 1.276531 7.346192 3.234062 17 6 0 0.555188 8.056933 2.292440 18 6 0 0.538573 9.448494 2.268194 19 6 0 1.343668 10.156654 3.144545 20 6 0 2.093871 9.443094 4.035545 21 6 0 2.584517 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796172 5.502946 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084647 6.438177 12.147069 27 6 0 0.722361 6.908533 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744845 9.175776 12.537582 30 6 0 1.106558 8.695422 11.294145 31 6 0 0.175594 8.770776 14.882156 32 1 0 5.055360 8.089325 0.490444 33 1 0 4.634200 5.108361 3.353480 34 1 0 1.258251 6.267556 3.202149 35 1 0 -0.146299 9.934166 1.579249 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217829 5.374844 12.011996 39 1 0 0.573370 6.221110 14.214720 40 1 0 0.611233 10.235633 12.696379 41 1 0 1.258347 9.376609 10.470368 42 1 0 4.713461 8.545392 5.033823 43 1 0 5.020866 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153933 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631692 8 N 5.302516 5.311677 3.618894 2.865077 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630155 11.545486 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568780 5.288831 4.852252 3.001832 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887896 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559280 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853551 8.384120 7.272155 7.203741 27 C 6.038597 12.030130 9.399862 8.609980 8.533376 28 C 6.743146 12.242446 9.258686 9.102422 9.042736 29 C 6.300894 11.314104 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859168 7.001857 6.986985 31 C 8.165207 13.551521 10.503883 10.525427 10.457907 32 H 8.268945 5.376996 5.227160 5.589709 6.057397 33 H 5.025479 5.672013 5.465882 2.679096 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177871 5.087101 38 H 4.369674 10.880054 8.761952 7.110181 7.027725 39 H 6.720190 12.879635 10.420691 9.387535 9.294445 40 H 7.134682 11.674698 8.199933 9.014104 8.994666 41 H 4.954286 9.394991 5.925353 6.578604 6.595306 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885238 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034573 16 C 4.138499 3.715695 3.435968 5.579971 12.900092 17 C 4.757621 4.279876 4.388760 6.621078 13.697091 18 C 5.457351 4.463563 4.867597 6.861509 13.678157 19 C 5.528345 4.018032 4.466450 6.153796 12.905072 20 C 4.937297 3.327854 3.468024 5.039965 12.100736 21 C 5.697698 4.544679 3.747444 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986575 4.119274 3.586221 5.785932 13.125072 35 H 6.247531 5.344450 5.863536 7.794847 14.368349 36 H 6.181734 4.673866 4.143965 2.545962 9.701689 37 H 9.186288 8.838225 7.655905 3.329687 7.685675 38 H 11.130237 10.506589 9.414457 4.059820 5.615680 39 H 13.390387 12.561767 11.559332 5.803117 3.480517 40 H 12.604765 11.152680 10.534826 4.841858 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607861 23 C 8.788092 7.188160 5.609758 4.707550 5.824908 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009234 8.100968 7.267672 8.221862 27 C 12.702166 11.329648 9.336453 8.525510 9.416469 28 C 12.948794 11.758387 9.598532 8.809875 9.571105 29 C 11.978224 10.947591 8.687374 7.912677 8.567755 30 C 10.639297 9.577754 7.348180 6.542538 7.240137 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790416 2.785412 2.174664 35 H 5.599366 6.359577 6.127692 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915498 6.516602 5.651035 6.785035 38 H 11.429030 9.850328 8.137438 7.309233 8.353953 39 H 13.575326 12.117813 10.211579 9.408161 10.342642 40 H 12.356498 11.480362 9.142517 8.407966 8.942007 41 H 9.923311 9.026044 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082652 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788537 6.641300 24 C 6.545362 7.634422 7.998952 7.393602 6.290129 25 C 7.850296 8.852046 9.098700 8.430206 7.405380 26 C 8.961194 10.000720 10.341778 9.743695 8.708896 27 C 10.185882 11.163481 11.414934 10.771123 9.793499 28 C 10.427594 11.304055 11.386105 10.646314 9.751999 29 C 9.496607 10.307798 10.275079 9.463078 8.612547 30 C 8.173998 9.041149 9.075104 8.282959 7.363496 31 C 11.786416 12.615649 12.637369 11.876724 11.035432 32 H 4.728555 4.847657 5.040744 5.009467 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166441 8.800769 7.666934 38 H 8.996766 10.104577 10.582897 10.075378 8.996771 39 H 11.060520 12.062808 12.374842 11.774152 10.784652 40 H 9.915993 10.629761 10.458102 9.580200 8.822492 41 H 7.515787 8.313512 8.234009 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667115 7.264851 8.713828 34 H 3.879135 4.600943 6.241733 6.585044 7.952683 35 H 6.010986 7.081348 9.173813 8.918104 9.959504 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518695 33 H 9.575748 10.926299 11.472351 10.771196 9.400289 34 H 8.948231 10.227471 10.608995 9.791406 8.449731 35 H 11.198928 12.228301 12.148236 11.020633 9.873366 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522631 8.511973 7.226610 43 H 7.750225 9.004299 9.370717 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994200 5.009014 3.572627 0.000000 35 H 13.357561 5.625494 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665106 7.289209 6.989737 10.101446 38 H 4.566884 12.443521 9.311956 8.855054 11.466931 39 H 2.665426 14.557960 11.648824 11.033945 13.189384 40 H 2.667060 13.165931 11.391354 10.310416 11.146987 41 H 4.582931 10.755152 8.959042 7.905266 9.018642 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746830 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104118 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424175 10.335933 8.854374 43 H 3.371640 6.048268 7.698200 9.818827 9.106249 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429197713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077287413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000038 -0.000021 0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3171 986. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001152 -0.000000252 -0.000000541 2 9 -0.000001773 0.000002798 0.000000653 3 9 0.000000954 -0.000000002 0.000000367 4 8 -0.000001559 0.000000062 -0.000000574 5 1 -0.000001741 0.000000683 -0.000000343 6 7 -0.000002453 -0.000000375 -0.000001172 7 7 -0.000000880 -0.000000642 -0.000000628 8 7 -0.000001276 -0.000000776 -0.000000861 9 7 0.000000648 -0.000000281 0.000000069 10 7 0.000003686 -0.000000763 0.000001064 11 6 -0.000001651 -0.000000354 -0.000000869 12 6 -0.000002156 -0.000000562 -0.000001077 13 6 -0.000000686 -0.000000934 -0.000000680 14 6 -0.000000707 -0.000000029 -0.000000289 15 6 -0.000000537 0.000000704 0.000000136 16 6 -0.000001263 0.000001471 0.000000171 17 6 -0.000001087 0.000002158 0.000000603 18 6 -0.000000229 0.000002085 0.000000953 19 6 0.000000449 0.000001381 0.000000845 20 6 0.000000271 0.000000756 0.000000461 21 6 0.000000028 -0.000000207 -0.000000116 22 6 -0.000000076 -0.000000186 -0.000000090 23 6 -0.000000555 -0.000000367 -0.000000413 24 6 0.000000349 -0.000000399 -0.000000012 25 6 0.000001104 -0.000000450 0.000000201 26 6 0.000000858 -0.000000603 0.000000045 27 6 0.000001524 -0.000000626 0.000000291 28 6 0.000002437 -0.000000641 0.000000631 29 6 0.000002641 -0.000000488 0.000000840 30 6 0.000001998 -0.000000408 0.000000576 31 6 0.000003103 -0.000000697 0.000000873 32 1 -0.000001605 -0.000000240 -0.000000756 33 1 -0.000002607 -0.000000674 -0.000001332 34 1 -0.000001933 0.000001467 -0.000000045 35 1 -0.000000138 0.000002717 0.000001260 36 1 0.000000722 -0.000000176 0.000000193 37 1 -0.000000909 -0.000000432 -0.000000547 38 1 0.000000169 -0.000000663 -0.000000263 39 1 0.000001345 -0.000000778 0.000000143 40 1 0.000003364 -0.000000443 0.000001101 41 1 0.000002162 -0.000000297 0.000000694 42 1 0.000000035 -0.000001121 -0.000000529 43 1 -0.000000874 -0.000001420 -0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000018 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 36 DE= -2.36D-11 DEPred=-3.21D-12 R= 7.38D+00 Trust test= 7.38D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00347 0.00516 0.00609 0.01026 Eigenvalues --- 0.01169 0.01355 0.01514 0.01618 0.01839 Eigenvalues --- 0.01853 0.01876 0.01941 0.02068 0.02118 Eigenvalues --- 0.02124 0.02166 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02227 0.02246 0.02254 0.02258 Eigenvalues --- 0.02284 0.02358 0.02480 0.02486 0.02500 Eigenvalues --- 0.02645 0.03580 0.04625 0.05169 0.05477 Eigenvalues --- 0.05576 0.06383 0.06467 0.07171 0.07391 Eigenvalues --- 0.07952 0.08352 0.09164 0.11966 0.12738 Eigenvalues --- 0.14610 0.15734 0.15894 0.15967 0.15990 Eigenvalues --- 0.16002 0.16006 0.16012 0.16056 0.16091 Eigenvalues --- 0.16123 0.16582 0.19831 0.21928 0.22125 Eigenvalues --- 0.22917 0.23020 0.23104 0.23639 0.23799 Eigenvalues --- 0.23902 0.24266 0.24502 0.24878 0.25030 Eigenvalues --- 0.25099 0.25615 0.25764 0.25852 0.26326 Eigenvalues --- 0.28459 0.28601 0.32830 0.33847 0.34690 Eigenvalues --- 0.34906 0.35406 0.35526 0.35779 0.35838 Eigenvalues --- 0.35875 0.35913 0.35961 0.36103 0.36293 Eigenvalues --- 0.36341 0.36466 0.36804 0.38371 0.40534 Eigenvalues --- 0.41118 0.41506 0.41987 0.42414 0.42967 Eigenvalues --- 0.43829 0.45401 0.45648 0.46222 0.46686 Eigenvalues --- 0.47032 0.47260 0.47454 0.48906 0.49793 Eigenvalues --- 0.50124 0.51970 0.52222 0.52530 0.53390 Eigenvalues --- 0.54147 0.55046 0.55827 0.56840 0.57752 Eigenvalues --- 0.60525 0.67813 1.28834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.03361394D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.13584889D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 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0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09616 -0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 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D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00005 0.00005 -3.08823 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.444799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233335 5.344308 7.762073 2 9 0 -0.192795 7.364511 1.408817 3 9 0 2.988640 10.101256 4.849802 4 8 0 2.753300 5.899695 5.089460 5 1 0 1.810211 5.708274 5.017220 6 7 0 4.879505 6.223220 1.535624 7 7 0 4.822764 8.231659 2.565764 8 7 0 4.702744 7.230413 3.465416 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129057 9.168654 15.927190 11 6 0 4.929760 7.575331 1.428896 12 6 0 4.726989 6.045084 2.832381 13 6 0 4.435480 7.514590 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555200 8.056952 2.292426 18 6 0 0.538594 9.448514 2.268182 19 6 0 1.343688 10.156667 3.144539 20 6 0 2.093880 9.443100 4.035543 21 6 0 2.584506 7.821475 6.499729 22 6 0 2.229476 7.105357 7.620682 23 6 0 1.796154 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084707 6.438181 12.147084 27 6 0 0.722427 6.908535 13.395455 28 6 0 0.550628 8.280951 13.594279 29 6 0 0.744790 9.175769 12.537572 30 6 0 1.106498 8.695417 11.294133 31 6 0 0.175608 8.770772 14.882163 32 1 0 5.055383 8.089311 0.490454 33 1 0 4.634179 5.108349 3.353485 34 1 0 1.258245 6.267569 3.202136 35 1 0 -0.146270 9.934191 1.579232 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648497 4.628801 9.985846 38 1 0 1.217938 5.374852 12.012022 39 1 0 0.573486 6.221116 14.214750 40 1 0 0.611133 10.235622 12.696359 41 1 0 1.258238 9.376601 10.470345 42 1 0 4.713460 8.545379 5.033830 43 1 0 5.020851 6.851106 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200659 5.440433 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618897 2.865076 3.618253 9 N 2.598338 7.657682 4.713120 4.189885 4.254703 10 N 9.320711 14.630180 11.545488 11.681201 11.608722 11 C 7.235834 5.126930 4.674488 4.576512 5.108186 12 C 5.568775 5.288827 4.852255 3.001831 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479379 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063958 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389683 2.694992 22 C 1.766721 6.672468 4.150845 2.852210 2.984232 23 C 1.677169 8.417663 6.559729 4.407526 4.361109 24 C 2.557299 8.559295 6.029031 4.879373 4.869721 25 C 3.983313 9.786928 7.035961 6.335607 6.300969 26 C 4.663071 10.853593 8.384117 7.272155 7.203755 27 C 6.038596 12.030172 9.399860 8.609980 8.533388 28 C 6.743145 12.242468 9.258687 9.102422 9.042740 29 C 6.300893 11.314102 8.061835 8.380999 8.349511 30 C 4.997514 10.058775 6.859172 7.001856 6.986978 31 C 8.165206 13.551545 10.503885 10.525427 10.457912 32 H 8.268944 5.376996 5.227166 5.589710 6.057400 33 H 5.025472 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435674 1.977880 35 H 8.059595 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189118 7.623824 5.177872 5.087106 38 H 4.369672 10.880114 8.761945 7.110181 7.027746 39 H 6.720189 12.879692 10.420687 9.387536 9.294463 40 H 7.134681 11.674682 8.199942 9.014103 8.994656 41 H 4.954285 9.394961 5.925362 6.578603 6.595291 42 H 4.882744 6.213413 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435966 5.579979 12.900107 17 C 4.757619 4.279876 4.388758 6.621088 13.697112 18 C 5.457351 4.463564 4.867596 6.861518 13.678179 19 C 5.528347 4.018035 4.466450 6.153803 12.905089 20 C 4.937300 3.327858 3.468025 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453264 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439892 9.438707 3.704820 4.818496 27 C 12.585966 11.655283 10.702906 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750620 9.497902 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986572 4.119274 3.586218 5.785940 13.125086 35 H 6.247529 5.344451 5.863534 7.794859 14.368376 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685670 38 H 11.130216 10.506565 9.414428 4.059817 5.615680 39 H 13.390371 12.561749 11.559310 5.803115 3.480517 40 H 12.604776 11.152697 10.534841 4.841860 3.482035 41 H 10.143304 8.746378 8.095664 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612350 11.872687 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989848 6.140868 7.021121 26 C 11.443649 10.009218 8.100948 7.267669 8.221875 27 C 12.702157 11.329634 9.336434 8.525508 9.416482 28 C 12.948793 11.758382 9.598526 8.809875 9.571113 29 C 11.978232 10.947595 8.687381 7.912679 8.567757 30 C 10.639306 9.577759 7.348189 6.542541 7.240137 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727685 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599366 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516597 5.651035 6.785041 38 H 11.429011 9.850303 8.137404 7.309228 8.353970 39 H 13.575311 12.117793 10.211552 9.408158 10.342659 40 H 12.356512 11.480372 9.142534 8.407970 8.942004 41 H 9.923328 9.026059 6.718909 5.936232 6.510571 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665602 6.082658 5.489169 4.282132 23 C 6.431180 7.629161 8.223995 7.788545 6.641305 24 C 6.545372 7.634435 7.998964 7.393611 6.290134 25 C 7.850307 8.852061 9.098716 8.430217 7.405387 26 C 8.961220 10.000754 10.341811 9.743718 8.708908 27 C 10.185907 11.163515 11.414968 10.771147 9.793511 28 C 10.427607 11.304073 11.386124 10.646329 9.752008 29 C 9.496607 10.307798 10.275081 9.463081 8.612550 30 C 8.173995 9.041145 9.075102 8.282958 7.363497 31 C 11.786430 12.615669 12.637390 11.876739 11.035442 32 H 4.728556 4.847659 5.040747 5.009472 4.813616 33 H 4.036837 5.143751 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854926 4.842635 3.901277 2.687327 37 H 7.287617 8.493304 9.166453 8.800777 7.666939 38 H 8.996801 10.104624 10.582942 10.075407 8.996785 39 H 11.060553 12.062854 12.374886 11.774182 10.784667 40 H 9.915984 10.629748 10.458092 9.580195 8.822492 41 H 7.515769 8.313489 8.233987 7.367716 6.489176 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667107 7.264844 8.713821 34 H 3.879137 4.600948 6.241743 6.585054 7.952695 35 H 6.010989 7.081355 9.173827 8.918119 9.959523 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049756 5.868272 7.063596 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857842 12.841131 11.518704 33 H 9.575730 10.926282 11.472343 10.771198 9.400292 34 H 8.948258 10.227496 10.609008 9.791405 8.449727 35 H 11.198968 12.228342 12.148260 11.020635 9.873363 36 H 6.234687 7.305142 7.293881 6.206550 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258724 9.408739 9.522624 8.511984 7.226623 43 H 7.750192 9.004269 9.370705 8.570121 7.244701 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994213 5.009014 3.572622 0.000000 35 H 13.357587 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828832 37 H 6.580216 10.665105 7.289203 6.989747 10.101460 38 H 4.566884 12.443505 9.311928 8.855092 11.466985 39 H 2.665426 14.557948 11.648801 11.033980 13.189439 40 H 2.667060 13.165946 11.391362 10.310405 11.146974 41 H 4.582931 10.755169 8.959054 7.905247 9.018616 42 H 10.845855 4.578993 3.826620 4.525708 6.122092 43 H 10.746818 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313434 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424137 10.335902 8.854397 43 H 3.371639 6.048259 7.698149 9.818786 9.106269 41 42 43 41 H 0.000000 42 H 6.495012 0.000000 43 H 6.738159 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426285814 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074375542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000053 0.000029 -0.000016 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2528. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2897 1246. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001134 -0.000000253 -0.000000564 2 9 -0.000001789 0.000002780 0.000000642 3 9 0.000000936 -0.000000021 0.000000368 4 8 -0.000001601 0.000000071 -0.000000602 5 1 -0.000001731 0.000000669 -0.000000342 6 7 -0.000002455 -0.000000386 -0.000001147 7 7 -0.000000908 -0.000000576 -0.000000635 8 7 -0.000001254 -0.000000730 -0.000000873 9 7 0.000000629 -0.000000294 0.000000119 10 7 0.000003674 -0.000000761 0.000001056 11 6 -0.000001645 -0.000000401 -0.000000806 12 6 -0.000002173 -0.000000605 -0.000001137 13 6 -0.000000670 -0.000000902 -0.000000702 14 6 -0.000000694 -0.000000046 -0.000000331 15 6 -0.000000519 0.000000705 0.000000179 16 6 -0.000001233 0.000001435 0.000000224 17 6 -0.000001095 0.000002088 0.000000591 18 6 -0.000000253 0.000002124 0.000000920 19 6 0.000000463 0.000001489 0.000000869 20 6 0.000000312 0.000000709 0.000000477 21 6 0.000000021 -0.000000127 -0.000000078 22 6 -0.000000107 -0.000000232 -0.000000116 23 6 -0.000000532 -0.000000357 -0.000000410 24 6 0.000000418 -0.000000374 -0.000000018 25 6 0.000001068 -0.000000459 0.000000185 26 6 0.000000854 -0.000000594 0.000000035 27 6 0.000001508 -0.000000707 0.000000257 28 6 0.000002432 -0.000000617 0.000000640 29 6 0.000002687 -0.000000467 0.000000789 30 6 0.000001999 -0.000000417 0.000000577 31 6 0.000003108 -0.000000685 0.000000927 32 1 -0.000001614 -0.000000240 -0.000000740 33 1 -0.000002598 -0.000000671 -0.000001341 34 1 -0.000001929 0.000001449 -0.000000047 35 1 -0.000000149 0.000002722 0.000001258 36 1 0.000000714 -0.000000196 0.000000191 37 1 -0.000000915 -0.000000419 -0.000000580 38 1 0.000000138 -0.000000638 -0.000000243 39 1 0.000001332 -0.000000784 0.000000148 40 1 0.000003372 -0.000000431 0.000001108 41 1 0.000002180 -0.000000300 0.000000711 42 1 0.000000037 -0.000001125 -0.000000532 43 1 -0.000000883 -0.000001428 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000015 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 DE= 2.27D-12 DEPred=-6.44D-12 R=-3.53D-01 Trust test=-3.53D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00330 0.00513 0.00614 0.01029 Eigenvalues --- 0.01168 0.01354 0.01518 0.01618 0.01839 Eigenvalues --- 0.01855 0.01878 0.01937 0.02070 0.02118 Eigenvalues --- 0.02124 0.02171 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02227 0.02246 0.02254 0.02259 Eigenvalues --- 0.02284 0.02358 0.02480 0.02487 0.02500 Eigenvalues --- 0.02648 0.03583 0.04631 0.05174 0.05481 Eigenvalues --- 0.05576 0.06384 0.06479 0.07182 0.07412 Eigenvalues --- 0.07955 0.08355 0.09165 0.11999 0.12747 Eigenvalues --- 0.14667 0.15741 0.15900 0.15965 0.15991 Eigenvalues --- 0.16002 0.16006 0.16012 0.16058 0.16093 Eigenvalues --- 0.16124 0.16585 0.19813 0.21939 0.22143 Eigenvalues --- 0.22912 0.23022 0.23100 0.23644 0.23799 Eigenvalues --- 0.23916 0.24288 0.24515 0.24887 0.25032 Eigenvalues --- 0.25097 0.25626 0.25787 0.25853 0.26340 Eigenvalues --- 0.28473 0.28627 0.32841 0.33885 0.34696 Eigenvalues --- 0.34906 0.35403 0.35526 0.35780 0.35838 Eigenvalues --- 0.35875 0.35914 0.35961 0.36107 0.36298 Eigenvalues --- 0.36344 0.36470 0.36805 0.38365 0.40547 Eigenvalues --- 0.41142 0.41510 0.42075 0.42419 0.42967 Eigenvalues --- 0.43848 0.45407 0.45670 0.46225 0.46692 Eigenvalues --- 0.47039 0.47254 0.47457 0.48882 0.49816 Eigenvalues --- 0.50088 0.52046 0.52216 0.52532 0.53409 Eigenvalues --- 0.54136 0.55041 0.55829 0.56863 0.57770 Eigenvalues --- 0.60531 0.67850 1.28840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.07999377D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06471550D-04 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 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 -0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 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0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 -0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05172 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00006 -0.00006 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06370 -0.00000 0.00000 -0.00006 -0.00006 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.271362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344307 7.762077 2 9 0 -0.192808 7.364485 1.408838 3 9 0 2.988632 10.101256 4.849798 4 8 0 2.753321 5.899694 5.089463 5 1 0 1.810233 5.708266 5.017227 6 7 0 4.879505 6.223233 1.535616 7 7 0 4.822752 8.231673 2.565755 8 7 0 4.702747 7.230426 3.465408 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129077 9.168660 15.927180 11 6 0 4.929747 7.575345 1.428887 12 6 0 4.726999 6.045096 2.832374 13 6 0 4.435488 7.514601 4.850571 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057329 4.144994 16 6 0 1.276531 7.346191 3.234063 17 6 0 0.555188 8.056933 2.292441 18 6 0 0.538572 9.448494 2.268195 19 6 0 1.343668 10.156654 3.144546 20 6 0 2.093871 9.443093 4.035545 21 6 0 2.584518 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796172 5.502945 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084646 6.438177 12.147068 27 6 0 0.722360 6.908533 13.395437 28 6 0 0.550619 8.280954 13.594274 29 6 0 0.744846 9.175776 12.537581 30 6 0 1.106558 8.695422 11.294145 31 6 0 0.175593 8.770777 14.882155 32 1 0 5.055359 8.089325 0.490444 33 1 0 4.634200 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202149 35 1 0 -0.146299 9.934166 1.579250 36 1 0 2.592011 8.895555 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217827 5.374844 12.011996 39 1 0 0.573368 6.221110 14.214720 40 1 0 0.611234 10.235633 12.696378 41 1 0 1.258348 9.376609 10.470368 42 1 0 4.713462 8.545392 5.033823 43 1 0 5.020866 6.851121 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153933 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631691 8 N 5.302516 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657670 4.713121 4.189885 4.254700 10 N 9.320713 14.630153 11.545486 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568780 5.288831 4.852252 3.001832 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777727 2.479377 17 C 6.331785 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887896 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417647 6.559730 4.407526 4.361104 24 C 2.557299 8.559278 6.029032 4.879373 4.869717 25 C 3.983313 9.786908 7.035961 6.335607 6.300965 26 C 4.663072 10.853549 8.384120 7.272155 7.203741 27 C 6.038598 12.030128 9.399862 8.609980 8.533375 28 C 6.743146 12.242444 9.258685 9.102423 9.042736 29 C 6.300894 11.314102 8.061830 8.381000 8.349515 30 C 4.997515 10.058779 6.859168 7.001857 6.986984 31 C 8.165207 13.551519 10.503883 10.525427 10.457907 32 H 8.268945 5.376997 5.227159 5.589708 6.057396 33 H 5.025480 5.672013 5.465882 2.679096 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189101 7.623824 5.177871 5.087101 38 H 4.369674 10.880052 8.761952 7.110181 7.027724 39 H 6.720190 12.879633 10.420691 9.387535 9.294445 40 H 7.134682 11.674697 8.199933 9.014104 8.994666 41 H 4.954286 9.394990 5.925353 6.578604 6.595306 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902831 6.636997 3.885238 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715695 3.435968 5.579971 12.900091 17 C 4.757621 4.279876 4.388760 6.621077 13.697089 18 C 5.457351 4.463562 4.867597 6.861508 13.678155 19 C 5.528345 4.018031 4.466450 6.153795 12.905071 20 C 4.937297 3.327854 3.468023 5.039965 12.100735 21 C 5.697698 4.544679 3.747444 2.370650 9.902288 22 C 6.695429 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353275 2.431061 5.370234 26 C 11.271649 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602239 14.045384 34 H 3.986575 4.119274 3.586221 5.785932 13.125071 35 H 6.247530 5.344450 5.863536 7.794847 14.368347 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506589 9.414458 4.059820 5.615680 39 H 13.390388 12.561767 11.559333 5.803117 3.480517 40 H 12.604765 11.152680 10.534826 4.841857 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937499 43 H 4.000112 3.234047 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188160 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443660 10.009235 8.100969 7.267672 8.221861 27 C 12.702167 11.329649 9.336453 8.525510 9.416468 28 C 12.948794 11.758388 9.598533 8.809875 9.571104 29 C 11.978224 10.947591 8.687374 7.912676 8.567755 30 C 10.639297 9.577755 7.348180 6.542538 7.240136 31 C 14.318570 13.165936 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281899 3.495488 3.790416 2.785412 2.174664 35 H 5.599365 6.359577 6.127692 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850329 8.137439 7.309233 8.353953 39 H 13.575327 12.117814 10.211580 9.408161 10.342642 40 H 12.356498 11.480362 9.142517 8.407966 8.942006 41 H 9.923311 9.026045 6.718885 5.936227 6.510578 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431169 7.629148 8.223983 7.788536 6.641300 24 C 6.545361 7.634421 7.998951 7.393601 6.290128 25 C 7.850295 8.852045 9.098699 8.430205 7.405380 26 C 8.961193 10.000719 10.341777 9.743694 8.708896 27 C 10.185881 11.163480 11.414933 10.771122 9.793498 28 C 10.427593 11.304053 11.386103 10.646313 9.751999 29 C 9.496606 10.307797 10.275078 9.463077 8.612546 30 C 8.173997 9.041147 9.075103 8.282958 7.363496 31 C 11.786415 12.615648 12.637367 11.876723 11.035432 32 H 4.728555 4.847657 5.040744 5.009466 4.813610 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287606 8.493291 9.166440 8.800769 7.666934 38 H 8.996765 10.104575 10.582896 10.075377 8.996771 39 H 11.060519 12.062807 12.374840 11.774151 10.784651 40 H 9.915993 10.629759 10.458101 9.580199 8.822492 41 H 7.515786 8.313511 8.234008 7.367729 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632611 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241732 6.585043 7.952683 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049763 5.868278 7.063603 43 H 2.812450 3.524698 5.229460 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472352 10.771197 9.400290 34 H 8.948231 10.227470 10.608994 9.791406 8.449730 35 H 11.198927 12.228299 12.148234 11.020632 9.873364 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408761 9.522631 8.511973 7.226610 43 H 7.750226 9.004300 9.370718 8.570114 7.244691 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891969 4.154575 0.000000 34 H 11.994199 5.009014 3.572628 0.000000 35 H 13.357559 5.625494 7.020645 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989736 10.101445 38 H 4.566884 12.443522 9.311957 8.855054 11.466929 39 H 2.665426 14.557961 11.648825 11.033944 13.189382 40 H 2.667060 13.165930 11.391354 10.310415 11.146986 41 H 4.582931 10.755152 8.959042 7.905266 9.018641 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746831 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201671 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424176 10.335934 8.854374 43 H 3.371640 6.048269 7.698201 9.818828 9.106249 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429383631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077473330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000053 -0.000030 0.000016 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3339 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001158 -0.000000232 -0.000000549 2 9 -0.000001772 0.000002793 0.000000645 3 9 0.000000931 -0.000000025 0.000000345 4 8 -0.000001559 0.000000046 -0.000000573 5 1 -0.000001734 0.000000692 -0.000000340 6 7 -0.000002454 -0.000000368 -0.000001179 7 7 -0.000000869 -0.000000630 -0.000000648 8 7 -0.000001283 -0.000000789 -0.000000873 9 7 0.000000651 -0.000000278 0.000000054 10 7 0.000003687 -0.000000759 0.000001072 11 6 -0.000001655 -0.000000341 -0.000000869 12 6 -0.000002148 -0.000000580 -0.000001060 13 6 -0.000000698 -0.000000932 -0.000000648 14 6 -0.000000728 -0.000000032 -0.000000249 15 6 -0.000000513 0.000000728 0.000000148 16 6 -0.000001275 0.000001460 0.000000153 17 6 -0.000001104 0.000002170 0.000000592 18 6 -0.000000217 0.000002091 0.000000962 19 6 0.000000465 0.000001339 0.000000871 20 6 0.000000283 0.000000810 0.000000457 21 6 0.000000030 -0.000000222 -0.000000132 22 6 -0.000000053 -0.000000184 -0.000000117 23 6 -0.000000552 -0.000000367 -0.000000414 24 6 0.000000326 -0.000000398 0.000000034 25 6 0.000001108 -0.000000443 0.000000206 26 6 0.000000860 -0.000000599 0.000000024 27 6 0.000001529 -0.000000624 0.000000291 28 6 0.000002441 -0.000000642 0.000000625 29 6 0.000002637 -0.000000485 0.000000837 30 6 0.000002003 -0.000000431 0.000000572 31 6 0.000003095 -0.000000698 0.000000874 32 1 -0.000001604 -0.000000241 -0.000000757 33 1 -0.000002610 -0.000000673 -0.000001329 34 1 -0.000001935 0.000001461 -0.000000041 35 1 -0.000000147 0.000002717 0.000001254 36 1 0.000000723 -0.000000179 0.000000193 37 1 -0.000000909 -0.000000439 -0.000000539 38 1 0.000000173 -0.000000664 -0.000000265 39 1 0.000001345 -0.000000781 0.000000147 40 1 0.000003363 -0.000000443 0.000001102 41 1 0.000002159 -0.000000295 0.000000693 42 1 0.000000037 -0.000001115 -0.000000533 43 1 -0.000000869 -0.000001418 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000022 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 38 DE= 6.37D-12 DEPred=-6.27D-12 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00092 0.00349 0.00517 0.00609 0.01019 Eigenvalues --- 0.01169 0.01355 0.01514 0.01619 0.01839 Eigenvalues --- 0.01854 0.01876 0.01942 0.02068 0.02118 Eigenvalues --- 0.02124 0.02164 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02227 0.02246 0.02254 0.02258 Eigenvalues --- 0.02284 0.02359 0.02480 0.02486 0.02500 Eigenvalues --- 0.02650 0.03580 0.04627 0.05169 0.05481 Eigenvalues --- 0.05576 0.06393 0.06477 0.07188 0.07388 Eigenvalues --- 0.07953 0.08352 0.09159 0.11962 0.12737 Eigenvalues --- 0.14556 0.15738 0.15894 0.15967 0.15989 Eigenvalues --- 0.16002 0.16006 0.16012 0.16057 0.16090 Eigenvalues --- 0.16125 0.16587 0.19837 0.21906 0.22117 Eigenvalues --- 0.22907 0.23020 0.23094 0.23647 0.23803 Eigenvalues --- 0.23898 0.24271 0.24521 0.24879 0.25032 Eigenvalues --- 0.25101 0.25626 0.25808 0.25852 0.26352 Eigenvalues --- 0.28477 0.28637 0.32836 0.33861 0.34692 Eigenvalues --- 0.34906 0.35406 0.35527 0.35779 0.35839 Eigenvalues --- 0.35875 0.35915 0.35961 0.36109 0.36301 Eigenvalues --- 0.36349 0.36467 0.36800 0.38376 0.40556 Eigenvalues --- 0.41131 0.41515 0.41985 0.42423 0.42967 Eigenvalues --- 0.43828 0.45406 0.45645 0.46224 0.46688 Eigenvalues --- 0.47039 0.47250 0.47461 0.48839 0.49815 Eigenvalues --- 0.50074 0.51972 0.52225 0.52532 0.53437 Eigenvalues --- 0.54110 0.55042 0.55806 0.56863 0.57789 Eigenvalues --- 0.60521 0.67794 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.76697334D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.24887869D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 -0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94792 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09616 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05172 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.808505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233332 5.344308 7.762072 2 9 0 -0.192793 7.364514 1.408814 3 9 0 2.988642 10.101256 4.849803 4 8 0 2.753297 5.899695 5.089459 5 1 0 1.810208 5.708275 5.017220 6 7 0 4.879504 6.223218 1.535625 7 7 0 4.822765 8.231657 2.565765 8 7 0 4.702744 7.230412 3.465417 9 7 0 1.899190 7.717135 8.766761 10 7 0 -0.129054 9.168653 15.927191 11 6 0 4.929761 7.575329 1.428897 12 6 0 4.726988 6.045082 2.832382 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057336 4.144989 16 6 0 1.276533 7.346207 3.234050 17 6 0 0.555201 8.056955 2.292425 18 6 0 0.538597 9.448517 2.268180 19 6 0 1.343691 10.156669 3.144538 20 6 0 2.093882 9.443101 4.035542 21 6 0 2.584505 7.821475 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084715 6.438181 12.147087 27 6 0 0.722436 6.908536 13.395457 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744782 9.175768 12.537570 30 6 0 1.106489 8.695416 11.294131 31 6 0 0.175610 8.770772 14.882164 32 1 0 5.055385 8.089308 0.490455 33 1 0 4.634176 5.108347 3.353486 34 1 0 1.258244 6.267571 3.202135 35 1 0 -0.146265 9.934195 1.579230 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648493 4.628802 9.985845 38 1 0 1.217954 5.374853 12.012026 39 1 0 0.573502 6.221116 14.214754 40 1 0 0.611118 10.235621 12.696356 41 1 0 1.258223 9.376600 10.470341 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020849 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094449 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801022 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200658 5.440433 4.153933 4.669823 7 N 6.484101 5.219798 3.475088 4.011207 4.631694 8 N 5.302512 5.311674 3.618897 2.865076 3.618253 9 N 2.598338 7.657683 4.713120 4.189885 4.254703 10 N 9.320711 14.630182 11.545489 11.681201 11.608722 11 C 7.235834 5.126930 4.674488 4.576512 5.108185 12 C 5.568775 5.288827 4.852255 3.001831 3.659858 13 C 4.246924 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524948 3.609041 2.354482 2.456260 2.517826 16 C 5.042425 2.343233 3.623847 2.777728 2.479379 17 C 6.331795 1.348976 4.079336 4.160385 3.809967 18 C 7.063958 2.369917 3.618503 5.045657 4.812860 19 C 6.728440 3.629001 2.369992 4.887897 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843059 2.389683 2.694992 22 C 1.766721 6.672469 4.150845 2.852210 2.984232 23 C 1.677169 8.417664 6.559729 4.407526 4.361109 24 C 2.557299 8.559296 6.029031 4.879372 4.869721 25 C 3.983313 9.786930 7.035961 6.335607 6.300970 26 C 4.663071 10.853599 8.384116 7.272155 7.203757 27 C 6.038596 12.030177 9.399860 8.609980 8.533390 28 C 6.743145 12.242471 9.258687 9.102422 9.042741 29 C 6.300893 11.314101 8.061836 8.380999 8.349510 30 C 4.997514 10.058773 6.859173 7.001856 6.986977 31 C 8.165206 13.551547 10.503886 10.525427 10.457912 32 H 8.268944 5.376995 5.227167 5.589710 6.057400 33 H 5.025472 5.672007 5.465884 2.679094 3.332074 34 H 4.753550 2.554367 4.517325 2.435674 1.977880 35 H 8.059596 2.575745 4.533453 6.083286 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623824 5.177872 5.087107 38 H 4.369672 10.880122 8.761944 7.110181 7.027749 39 H 6.720189 12.879700 10.420686 9.387536 9.294466 40 H 7.134681 11.674678 8.199943 9.014103 8.994654 41 H 4.954285 9.394956 5.925364 6.578602 6.595289 42 H 4.882743 6.213413 2.330155 3.293170 4.059347 43 H 3.902822 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520258 14.280273 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636940 12.034583 16 C 4.138497 3.715695 3.435966 5.579980 12.900109 17 C 4.757619 4.279875 4.388757 6.621089 13.697114 18 C 5.457350 4.463563 4.867595 6.861520 13.678182 19 C 5.528346 4.018034 4.466450 6.153804 12.905091 20 C 4.937300 3.327858 3.468025 5.039970 12.100747 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837244 1.340469 8.877946 23 C 8.453264 7.934173 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264085 9.270736 8.353269 2.431061 5.370234 26 C 11.271635 10.439890 9.438705 3.704820 4.818496 27 C 12.585964 11.655282 10.702904 4.843904 3.498978 28 C 12.976308 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378691 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319811 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986571 4.119273 3.586218 5.785941 13.125087 35 H 6.247529 5.344450 5.863534 7.794860 14.368380 36 H 6.181735 4.673869 4.143966 2.545962 9.701691 37 H 9.186284 8.838222 7.655900 3.329687 7.685669 38 H 11.130213 10.506562 9.414425 4.059816 5.615680 39 H 13.390369 12.561746 11.559307 5.803115 3.480517 40 H 12.604777 11.152700 10.534843 4.841861 3.482035 41 H 10.143306 8.746381 8.095667 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612349 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426261 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424749 22 C 6.771309 5.503597 3.564745 2.556191 3.607865 23 C 8.788089 7.188153 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325550 9.034229 6.989847 6.140868 7.021121 26 C 11.443647 10.009216 8.100945 7.267669 8.221877 27 C 12.702156 11.329632 9.336431 8.525508 9.416484 28 C 12.948792 11.758381 9.598525 8.809876 9.571114 29 C 11.978233 10.947596 8.687382 7.912680 8.567757 30 C 10.639307 9.577760 7.348191 6.542541 7.240136 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199110 4.727685 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281897 3.495483 3.790414 2.785412 2.174664 35 H 5.599365 6.359574 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626531 7.915493 6.516596 5.651035 6.785041 38 H 11.429008 9.850299 8.137399 7.309227 8.353973 39 H 13.575309 12.117790 10.211549 9.408158 10.342661 40 H 12.356514 11.480374 9.142537 8.407971 8.942003 41 H 9.923330 9.026061 6.718913 5.936233 6.510569 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495403 5.665603 6.082659 5.489169 4.282133 23 C 6.431181 7.629163 8.223996 7.788546 6.641305 24 C 6.545373 7.634436 7.998965 7.393612 6.290134 25 C 7.850309 8.852063 9.098717 8.430219 7.405387 26 C 8.961223 10.000759 10.341816 9.743721 8.708910 27 C 10.185910 11.163520 11.414973 10.771150 9.793513 28 C 10.427609 11.304075 11.386127 10.646331 9.752009 29 C 9.496606 10.307798 10.275080 9.463082 8.612550 30 C 8.173994 9.041143 9.075101 8.282958 7.363497 31 C 11.786432 12.615671 12.637392 11.876742 11.035443 32 H 4.728556 4.847658 5.040747 5.009471 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854926 4.842635 3.901277 2.687328 37 H 7.287618 8.493306 9.166454 8.800778 7.666939 38 H 8.996806 10.104631 10.582948 10.075411 8.996787 39 H 11.060558 12.062860 12.374892 11.774186 10.784669 40 H 9.915983 10.629746 10.458090 9.580194 8.822492 41 H 7.515766 8.313485 8.233983 7.367714 6.489175 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619593 6.097229 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012267 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250609 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667106 7.264844 8.713820 34 H 3.879137 4.600949 6.241744 6.585055 7.952696 35 H 6.010990 7.081356 9.173828 8.918121 9.959525 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902887 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684277 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524691 5.229447 5.430404 6.752134 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424552 13.664105 13.857842 12.841132 11.518705 33 H 9.575727 10.926280 11.472342 10.771198 9.400292 34 H 8.948261 10.227499 10.609009 9.791404 8.449726 35 H 11.198974 12.228348 12.148263 11.020635 9.873362 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204785 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385281 2.139483 1.079659 42 H 8.258721 9.408736 9.522624 8.511986 7.226625 43 H 7.750188 9.004265 9.370704 8.570122 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994215 5.009013 3.572622 0.000000 35 H 13.357590 5.625495 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828832 37 H 6.580216 10.665105 7.289202 6.989748 10.101462 38 H 4.566885 12.443502 9.311924 8.855097 11.466993 39 H 2.665426 14.557946 11.648798 11.033984 13.189446 40 H 2.667060 13.165948 11.391363 10.310403 11.146971 41 H 4.582931 10.755171 8.959056 7.905244 9.018612 42 H 10.845854 4.578993 3.826620 4.525708 6.122092 43 H 10.746816 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104131 4.788385 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424132 10.335898 8.854401 43 H 3.371639 6.048258 7.698142 9.818780 9.106273 41 42 43 41 H 0.000000 42 H 6.495017 0.000000 43 H 6.738164 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356118 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426196068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074285790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000061 0.000034 -0.000019 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3192 993. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1177 794. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001141 -0.000000254 -0.000000550 2 9 -0.000001786 0.000002780 0.000000644 3 9 0.000000957 -0.000000007 0.000000388 4 8 -0.000001599 0.000000073 -0.000000607 5 1 -0.000001735 0.000000665 -0.000000339 6 7 -0.000002456 -0.000000376 -0.000001157 7 7 -0.000000904 -0.000000586 -0.000000633 8 7 -0.000001263 -0.000000735 -0.000000874 9 7 0.000000632 -0.000000293 0.000000107 10 7 0.000003675 -0.000000761 0.000001053 11 6 -0.000001644 -0.000000406 -0.000000814 12 6 -0.000002165 -0.000000593 -0.000001130 13 6 -0.000000677 -0.000000906 -0.000000696 14 6 -0.000000692 -0.000000027 -0.000000330 15 6 -0.000000506 0.000000662 0.000000196 16 6 -0.000001231 0.000001442 0.000000218 17 6 -0.000001094 0.000002105 0.000000590 18 6 -0.000000255 0.000002107 0.000000926 19 6 0.000000447 0.000001521 0.000000846 20 6 0.000000292 0.000000691 0.000000464 21 6 0.000000019 -0.000000131 -0.000000083 22 6 -0.000000113 -0.000000235 -0.000000095 23 6 -0.000000519 -0.000000370 -0.000000435 24 6 0.000000420 -0.000000363 -0.000000020 25 6 0.000001064 -0.000000451 0.000000182 26 6 0.000000851 -0.000000602 0.000000042 27 6 0.000001501 -0.000000695 0.000000264 28 6 0.000002433 -0.000000623 0.000000643 29 6 0.000002689 -0.000000469 0.000000798 30 6 0.000002001 -0.000000413 0.000000573 31 6 0.000003109 -0.000000689 0.000000921 32 1 -0.000001614 -0.000000240 -0.000000741 33 1 -0.000002600 -0.000000672 -0.000001338 34 1 -0.000001929 0.000001452 -0.000000044 35 1 -0.000000147 0.000002719 0.000001261 36 1 0.000000713 -0.000000195 0.000000190 37 1 -0.000000916 -0.000000421 -0.000000581 38 1 0.000000136 -0.000000638 -0.000000242 39 1 0.000001331 -0.000000783 0.000000144 40 1 0.000003375 -0.000000431 0.000001107 41 1 0.000002183 -0.000000299 0.000000712 42 1 0.000000039 -0.000001124 -0.000000532 43 1 -0.000000880 -0.000001427 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000019 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 39 DE= 2.91D-11 DEPred=-8.81D-12 R=-3.30D+00 Trust test=-3.30D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00327 0.00512 0.00614 0.01025 Eigenvalues --- 0.01168 0.01354 0.01519 0.01618 0.01839 Eigenvalues --- 0.01856 0.01878 0.01936 0.02072 0.02118 Eigenvalues --- 0.02124 0.02171 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02227 0.02248 0.02254 0.02259 Eigenvalues --- 0.02285 0.02359 0.02481 0.02488 0.02500 Eigenvalues --- 0.02653 0.03585 0.04635 0.05173 0.05485 Eigenvalues --- 0.05577 0.06392 0.06488 0.07197 0.07415 Eigenvalues --- 0.07957 0.08355 0.09163 0.12006 0.12749 Eigenvalues --- 0.14644 0.15744 0.15901 0.15965 0.15990 Eigenvalues --- 0.16002 0.16006 0.16012 0.16060 0.16092 Eigenvalues --- 0.16126 0.16596 0.19814 0.21926 0.22139 Eigenvalues --- 0.22905 0.23020 0.23095 0.23652 0.23801 Eigenvalues --- 0.23916 0.24295 0.24533 0.24890 0.25035 Eigenvalues --- 0.25099 0.25636 0.25831 0.25854 0.26364 Eigenvalues --- 0.28491 0.28662 0.32854 0.33898 0.34699 Eigenvalues --- 0.34906 0.35404 0.35528 0.35781 0.35839 Eigenvalues --- 0.35875 0.35915 0.35960 0.36113 0.36304 Eigenvalues --- 0.36352 0.36471 0.36800 0.38378 0.40567 Eigenvalues --- 0.41155 0.41510 0.42088 0.42429 0.42968 Eigenvalues --- 0.43850 0.45412 0.45674 0.46227 0.46695 Eigenvalues --- 0.47043 0.47242 0.47465 0.48804 0.49834 Eigenvalues --- 0.50054 0.52067 0.52213 0.52534 0.53446 Eigenvalues --- 0.54105 0.55044 0.55817 0.56885 0.57797 Eigenvalues --- 0.60529 0.67816 1.28849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.82763790D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.08620416D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 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2.01414 -0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 -0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05172 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00008 -0.00008 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.103984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233363 5.344307 7.762078 2 9 0 -0.192810 7.364480 1.408842 3 9 0 2.988630 10.101256 4.849797 4 8 0 2.753325 5.899694 5.089464 5 1 0 1.810237 5.708265 5.017228 6 7 0 4.879504 6.223236 1.535614 7 7 0 4.822749 8.231676 2.565753 8 7 0 4.702748 7.230429 3.465407 9 7 0 1.899202 7.717133 8.766762 10 7 0 -0.129081 9.168661 15.927178 11 6 0 4.929743 7.575348 1.428885 12 6 0 4.727000 6.045099 2.832372 13 6 0 4.435490 7.514603 4.850570 14 6 0 2.939413 7.292769 5.172215 15 6 0 2.056325 8.057327 4.144995 16 6 0 1.276531 7.346189 3.234065 17 6 0 0.555186 8.056929 2.292444 18 6 0 0.538568 9.448491 2.268198 19 6 0 1.343664 10.156652 3.144547 20 6 0 2.093869 9.443092 4.035546 21 6 0 2.584521 7.821475 6.499730 22 6 0 2.229493 7.105356 7.620685 23 6 0 1.796175 5.502945 9.373473 24 6 0 1.660174 6.848507 9.749190 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084634 6.438176 12.147066 27 6 0 0.722347 6.908532 13.395433 28 6 0 0.550618 8.280955 13.594272 29 6 0 0.744856 9.175777 12.537583 30 6 0 1.106569 8.695423 11.294147 31 6 0 0.175590 8.770778 14.882154 32 1 0 5.055353 8.089328 0.490442 33 1 0 4.634205 5.108363 3.353477 34 1 0 1.258252 6.267553 3.202152 35 1 0 -0.146305 9.934161 1.579254 36 1 0 2.592013 8.895555 6.618912 37 1 0 1.648525 4.628799 9.985849 38 1 0 1.217807 5.374842 12.011992 39 1 0 0.573346 6.221109 14.214714 40 1 0 0.611252 10.235635 12.696382 41 1 0 1.258368 9.376611 10.470373 42 1 0 4.713463 8.545395 5.033821 43 1 0 5.020870 6.851123 5.483610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094435 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214965 0.000000 5 H 2.801017 4.446988 4.551375 0.965027 0.000000 6 N 6.822274 5.200662 5.440428 4.153933 4.669821 7 N 6.484104 5.219799 3.475080 4.011205 4.631690 8 N 5.302518 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657667 4.713121 4.189885 4.254700 10 N 9.320713 14.630147 11.545485 11.681201 11.608717 11 C 7.235837 5.126931 4.674481 4.576510 5.108182 12 C 5.568782 5.288832 4.852252 3.001833 3.659858 13 C 4.246931 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524942 3.609041 2.354482 2.456260 2.517825 16 C 5.042415 2.343233 3.623847 2.777727 2.479376 17 C 6.331783 1.348976 4.079336 4.160384 3.809964 18 C 7.063948 2.369917 3.618503 5.045656 4.812858 19 C 6.728433 3.629001 2.369992 4.887896 4.848997 20 C 5.541347 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672458 4.150846 2.852210 2.984230 23 C 1.677169 8.417644 6.559730 4.407526 4.361104 24 C 2.557299 8.559275 6.029032 4.879373 4.869716 25 C 3.983314 9.786904 7.035961 6.335607 6.300964 26 C 4.663073 10.853541 8.384121 7.272155 7.203739 27 C 6.038598 12.030119 9.399863 8.609980 8.533373 28 C 6.743147 12.242439 9.258685 9.102423 9.042735 29 C 6.300894 11.314101 8.061829 8.381000 8.349516 30 C 4.997515 10.058779 6.859166 7.001857 6.986986 31 C 8.165208 13.551514 10.503883 10.525427 10.457907 32 H 8.268945 5.376995 5.227158 5.589708 6.057395 33 H 5.025482 5.672014 5.465882 2.679097 3.332078 34 H 4.753540 2.554367 4.517325 2.435674 1.977876 35 H 8.059584 2.575745 4.533453 6.083285 5.788430 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189097 7.623824 5.177871 5.087100 38 H 4.369674 10.880040 8.761954 7.110181 7.027721 39 H 6.720190 12.879621 10.420691 9.387535 9.294442 40 H 7.134682 11.674699 8.199931 9.014104 8.994668 41 H 4.954286 9.394994 5.925351 6.578604 6.595309 42 H 4.882749 6.213417 2.330154 3.293170 4.059347 43 H 3.902833 6.636997 3.885238 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520263 14.280274 13.505519 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783003 14.311258 13 C 3.585207 2.425809 1.439048 4.670154 12.093902 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259472 3.190220 2.854673 4.636933 12.034571 16 C 4.138499 3.715695 3.435968 5.579969 12.900087 17 C 4.757620 4.279875 4.388760 6.621075 13.697085 18 C 5.457350 4.463561 4.867597 6.861506 13.678150 19 C 5.528344 4.018030 4.466450 6.153793 12.905067 20 C 4.937296 3.327853 3.468023 5.039964 12.100733 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791882 4.837248 1.340468 8.877946 23 C 8.453270 7.934178 6.807174 2.298117 7.752105 24 C 8.844087 7.969743 6.992071 1.332971 6.837549 25 C 10.264090 9.270739 8.353276 2.431061 5.370234 26 C 11.271652 10.439908 9.438729 3.704821 4.818496 27 C 12.585980 11.655298 10.702926 4.843905 3.498978 28 C 12.976313 11.827162 10.997168 5.043950 2.586979 29 C 12.118421 10.814709 10.087303 4.204670 3.500453 30 C 10.750614 9.497890 8.738872 2.823649 4.818274 31 C 14.378696 13.174993 12.377801 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319808 33 H 2.146564 3.226629 2.126120 6.602240 14.045386 34 H 3.986575 4.119274 3.586221 5.785930 13.125068 35 H 6.247530 5.344449 5.863536 7.794844 14.368341 36 H 6.181733 4.673865 4.143965 2.545962 9.701688 37 H 9.186290 8.838226 7.655907 3.329687 7.685676 38 H 11.130242 10.506594 9.414464 4.059820 5.615679 39 H 13.390391 12.561771 11.559338 5.803117 3.480517 40 H 12.604763 11.152676 10.534823 4.841857 3.482036 41 H 10.143289 8.746353 8.095641 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937500 43 H 4.000112 3.234048 2.078033 4.612360 11.872703 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983226 3.592291 2.540239 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484909 4.662941 4.679197 3.815961 2.384400 18 C 4.847218 5.426263 5.059107 4.341026 2.785909 19 C 4.739893 5.333787 4.410252 3.854825 2.432271 20 C 4.280810 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424746 22 C 6.771309 5.503601 3.564750 2.556191 3.607860 23 C 8.788093 7.188162 5.609760 4.707550 5.824906 24 C 8.969162 7.608762 5.669440 4.773104 5.746754 25 C 10.325553 9.034237 6.989856 6.140868 7.021112 26 C 11.443662 10.009238 8.100974 7.267673 8.221859 27 C 12.702169 11.329652 9.336457 8.525510 9.416466 28 C 12.948794 11.758390 9.598534 8.809875 9.571102 29 C 11.978223 10.947591 8.687373 7.912676 8.567754 30 C 10.639296 9.577754 7.348179 6.542538 7.240136 31 C 14.318570 13.165937 10.970752 10.203241 10.923953 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599364 6.359577 6.127693 5.422913 3.867443 36 H 5.843313 5.198188 2.903872 2.186902 2.666431 37 H 9.626535 7.915500 6.516604 5.651035 6.785033 38 H 11.429035 9.850335 8.137445 7.309234 8.353949 39 H 13.575330 12.117819 10.211585 9.408162 10.342638 40 H 12.356495 11.480360 9.142515 8.407965 8.942006 41 H 9.923308 9.026042 6.718881 5.936226 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549831 4.677060 4.973829 4.272005 2.990416 22 C 4.495394 5.665593 6.082649 5.489163 4.282128 23 C 6.431167 7.629145 8.223980 7.788534 6.641299 24 C 6.545359 7.634418 7.998948 7.393599 6.290127 25 C 7.850292 8.852041 9.098695 8.430203 7.405378 26 C 8.961188 10.000712 10.341770 9.743690 8.708893 27 C 10.185875 11.163472 11.414926 10.771118 9.793495 28 C 10.427590 11.304049 11.386099 10.646310 9.751997 29 C 9.496605 10.307796 10.275077 9.463076 8.612545 30 C 8.173997 9.041147 9.075103 8.282957 7.363495 31 C 11.786411 12.615643 12.637363 11.876719 11.035429 32 H 4.728554 4.847656 5.040742 5.009464 4.813608 33 H 4.036842 5.143756 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842632 3.901276 2.687327 37 H 7.287604 8.493288 9.166437 8.800767 7.666932 38 H 8.996757 10.104566 10.582887 10.075371 8.996767 39 H 11.060512 12.062797 12.374831 11.774145 10.784648 40 H 9.915994 10.629761 10.458102 9.580199 8.822491 41 H 7.515789 8.313515 8.234012 7.367731 6.489181 42 H 4.060753 5.004499 5.088615 4.185815 2.943584 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502946 7.732661 9.809173 9.939382 11.272769 33 H 4.632611 5.289582 6.667118 7.264854 8.713831 34 H 3.879135 4.600941 6.241730 6.585041 7.952680 35 H 6.010986 7.081345 9.173809 8.918099 9.959499 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638505 3.393213 40 H 6.936890 6.179001 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049764 5.868280 7.063604 43 H 2.812451 3.524699 5.229463 5.430420 6.752151 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424564 13.664114 13.857840 12.841120 11.518693 33 H 9.575753 10.926304 11.472354 10.771197 9.400290 34 H 8.948225 10.227465 10.608992 9.791405 8.449730 35 H 11.198918 12.228290 12.148229 11.020631 9.873364 36 H 6.234692 7.305145 7.293879 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291783 4.306134 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258753 9.408766 9.522633 8.511972 7.226608 43 H 7.750233 9.004306 9.370721 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891971 4.154575 0.000000 34 H 11.994196 5.009013 3.572629 0.000000 35 H 13.357554 5.625492 7.020646 4.248599 0.000000 36 H 8.610217 6.654036 5.401522 4.512158 5.828829 37 H 6.580222 10.665107 7.289213 6.989733 10.101442 38 H 4.566884 12.443525 9.311963 8.855046 11.466918 39 H 2.665426 14.557963 11.648830 11.033938 13.189372 40 H 2.667060 13.165927 11.391353 10.310417 11.146987 41 H 4.582931 10.755148 8.959041 7.905269 9.018645 42 H 10.845863 4.578994 3.826620 4.525711 6.122096 43 H 10.746834 5.144519 2.779242 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944345 2.472205 42 H 2.671268 7.018272 8.424184 10.335940 8.854370 43 H 3.371640 6.048272 7.698211 9.818837 9.106246 41 42 43 41 H 0.000000 42 H 6.494974 0.000000 43 H 6.738123 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0430126526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0078216215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000071 -0.000039 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2467 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2812 1276. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001170 -0.000000225 -0.000000548 2 9 -0.000001770 0.000002790 0.000000635 3 9 0.000000912 -0.000000043 0.000000330 4 8 -0.000001554 0.000000024 -0.000000574 5 1 -0.000001731 0.000000701 -0.000000334 6 7 -0.000002456 -0.000000364 -0.000001193 7 7 -0.000000852 -0.000000636 -0.000000650 8 7 -0.000001305 -0.000000821 -0.000000901 9 7 0.000000654 -0.000000279 0.000000037 10 7 0.000003694 -0.000000757 0.000001073 11 6 -0.000001658 -0.000000316 -0.000000882 12 6 -0.000002132 -0.000000575 -0.000001015 13 6 -0.000000717 -0.000000937 -0.000000619 14 6 -0.000000742 -0.000000020 -0.000000221 15 6 -0.000000498 0.000000744 0.000000148 16 6 -0.000001283 0.000001473 0.000000134 17 6 -0.000001114 0.000002181 0.000000594 18 6 -0.000000210 0.000002082 0.000000970 19 6 0.000000485 0.000001300 0.000000902 20 6 0.000000294 0.000000846 0.000000445 21 6 0.000000036 -0.000000247 -0.000000174 22 6 -0.000000037 -0.000000172 -0.000000107 23 6 -0.000000543 -0.000000362 -0.000000424 24 6 0.000000298 -0.000000407 0.000000075 25 6 0.000001117 -0.000000436 0.000000202 26 6 0.000000864 -0.000000599 0.000000005 27 6 0.000001533 -0.000000610 0.000000299 28 6 0.000002451 -0.000000652 0.000000605 29 6 0.000002628 -0.000000479 0.000000844 30 6 0.000002008 -0.000000451 0.000000566 31 6 0.000003078 -0.000000694 0.000000890 32 1 -0.000001602 -0.000000241 -0.000000764 33 1 -0.000002617 -0.000000673 -0.000001325 34 1 -0.000001939 0.000001460 -0.000000034 35 1 -0.000000157 0.000002719 0.000001246 36 1 0.000000722 -0.000000170 0.000000197 37 1 -0.000000910 -0.000000444 -0.000000533 38 1 0.000000179 -0.000000667 -0.000000268 39 1 0.000001347 -0.000000783 0.000000151 40 1 0.000003362 -0.000000446 0.000001102 41 1 0.000002155 -0.000000292 0.000000690 42 1 0.000000041 -0.000001109 -0.000000536 43 1 -0.000000861 -0.000001415 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000031 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 40 DE= -2.09D-11 DEPred=-1.10D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00352 0.00517 0.00609 0.01013 Eigenvalues --- 0.01169 0.01355 0.01514 0.01619 0.01839 Eigenvalues --- 0.01855 0.01875 0.01944 0.02068 0.02118 Eigenvalues --- 0.02124 0.02162 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02227 0.02248 0.02254 0.02259 Eigenvalues --- 0.02285 0.02361 0.02480 0.02486 0.02501 Eigenvalues --- 0.02655 0.03582 0.04630 0.05167 0.05482 Eigenvalues --- 0.05577 0.06401 0.06483 0.07202 0.07384 Eigenvalues --- 0.07955 0.08351 0.09155 0.11955 0.12735 Eigenvalues --- 0.14506 0.15740 0.15893 0.15967 0.15987 Eigenvalues --- 0.16003 0.16006 0.16013 0.16058 0.16088 Eigenvalues --- 0.16126 0.16596 0.19844 0.21884 0.22110 Eigenvalues --- 0.22899 0.23017 0.23090 0.23652 0.23804 Eigenvalues --- 0.23892 0.24273 0.24536 0.24882 0.25033 Eigenvalues --- 0.25104 0.25634 0.25847 0.25854 0.26379 Eigenvalues --- 0.28492 0.28670 0.32847 0.33860 0.34692 Eigenvalues --- 0.34906 0.35406 0.35528 0.35780 0.35839 Eigenvalues --- 0.35875 0.35916 0.35960 0.36114 0.36306 Eigenvalues --- 0.36358 0.36467 0.36795 0.38379 0.40570 Eigenvalues --- 0.41130 0.41524 0.41968 0.42431 0.42968 Eigenvalues --- 0.43826 0.45411 0.45639 0.46227 0.46690 Eigenvalues --- 0.47043 0.47237 0.47468 0.48751 0.49834 Eigenvalues --- 0.50046 0.51970 0.52226 0.52534 0.53477 Eigenvalues --- 0.54071 0.55031 0.55792 0.56881 0.57811 Eigenvalues --- 0.60521 0.67734 1.28854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.60902830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45787 0.54213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 0.00000 2.53312 R14 2.51895 0.00000 -0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 -0.00000 -0.00000 0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 -0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 -0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 -0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 -0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 -0.00000 0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 -0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 -0.00000 0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 -0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 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D59 3.13601 -0.00000 -0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 -0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 -0.00000 0.00000 -0.00000 0.08317 D65 0.08692 0.00000 -0.00000 0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 -0.00000 0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 -0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 0.00000 -0.04406 D71 0.08589 0.00000 -0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 -0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 -0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 -0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 -0.00000 0.00000 0.00189 D76 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.136388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233346 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408825 3 9 0 2.988636 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810220 5.708271 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231665 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927186 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726993 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292432 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343679 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084679 6.438179 12.147077 27 6 0 0.722397 6.908534 13.395447 28 6 0 0.550624 8.280953 13.594277 29 6 0 0.744815 9.175772 12.537576 30 6 0 1.106525 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055374 8.089317 0.490450 33 1 0 4.634188 5.108354 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146283 9.934180 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217888 5.374848 12.012011 39 1 0 0.573433 6.221113 14.214736 40 1 0 0.611179 10.235627 12.696368 41 1 0 1.258288 9.376605 10.470356 42 1 0 4.713460 8.545385 5.033827 43 1 0 5.020857 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063955 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417657 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030153 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880087 8.761948 7.110181 7.027736 39 H 6.720189 12.879666 10.420688 9.387535 9.294455 40 H 7.134682 11.674689 8.199938 9.014104 8.994660 41 H 4.954286 9.394975 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902825 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279877 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039968 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702913 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814716 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794854 14.368364 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414441 4.059818 5.615680 39 H 13.390378 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534834 4.841859 3.482035 41 H 10.143298 8.746369 8.095655 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612353 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021118 26 C 11.443654 10.009225 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598528 8.809875 9.571109 29 C 11.978229 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923961 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137419 7.309230 8.353963 39 H 13.575318 12.117802 10.211564 9.408160 10.342652 40 H 12.356506 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718898 5.936230 6.510574 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431176 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098709 8.430212 7.405384 26 C 8.961208 10.000739 10.341796 9.743708 8.708903 27 C 10.185896 11.163500 11.414952 10.771136 9.793506 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041146 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035438 32 H 4.728557 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996785 10.104603 10.582921 10.075394 8.996779 39 H 11.060538 12.062833 12.374866 11.774168 10.784660 40 H 9.915989 10.629754 10.458096 9.580197 8.822492 41 H 7.515777 8.313500 8.233997 7.367722 6.489178 42 H 4.060751 5.004497 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173821 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926289 11.472346 10.771197 9.400290 34 H 8.948246 10.227485 10.609002 9.791406 8.449729 35 H 11.198950 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750207 9.004282 9.370710 8.570117 7.244696 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443512 9.311940 8.855075 11.466960 39 H 2.665426 14.557954 11.648811 11.033964 13.189414 40 H 2.667060 13.165939 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905256 9.018628 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424154 10.335916 8.854386 43 H 3.371640 6.048262 7.698172 9.818804 9.106260 41 42 43 41 H 0.000000 42 H 6.494997 0.000000 43 H 6.738145 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427385032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075474756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000039 0.000022 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2523 798. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3287 1769. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001136 -0.000000245 -0.000000555 2 9 -0.000001783 0.000002788 0.000000651 3 9 0.000000966 0.000000009 0.000000383 4 8 -0.000001589 0.000000079 -0.000000584 5 1 -0.000001734 0.000000671 -0.000000350 6 7 -0.000002453 -0.000000376 -0.000001146 7 7 -0.000000903 -0.000000606 -0.000000633 8 7 -0.000001251 -0.000000734 -0.000000844 9 7 0.000000638 -0.000000280 0.000000096 10 7 0.000003673 -0.000000760 0.000001066 11 6 -0.000001647 -0.000000394 -0.000000834 12 6 -0.000002174 -0.000000593 -0.000001138 13 6 -0.000000661 -0.000000912 -0.000000707 14 6 -0.000000703 -0.000000040 -0.000000308 15 6 -0.000000531 0.000000692 0.000000158 16 6 -0.000001242 0.000001440 0.000000214 17 6 -0.000001089 0.000002118 0.000000593 18 6 -0.000000239 0.000002124 0.000000935 19 6 0.000000442 0.000001452 0.000000840 20 6 0.000000270 0.000000706 0.000000457 21 6 0.000000020 -0.000000163 -0.000000072 22 6 -0.000000092 -0.000000219 -0.000000124 23 6 -0.000000550 -0.000000380 -0.000000407 24 6 0.000000395 -0.000000372 -0.000000038 25 6 0.000001081 -0.000000455 0.000000203 26 6 0.000000847 -0.000000606 0.000000059 27 6 0.000001509 -0.000000658 0.000000271 28 6 0.000002424 -0.000000619 0.000000664 29 6 0.000002669 -0.000000491 0.000000822 30 6 0.000002000 -0.000000393 0.000000583 31 6 0.000003125 -0.000000705 0.000000855 32 1 -0.000001611 -0.000000239 -0.000000744 33 1 -0.000002598 -0.000000673 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002716 0.000001264 36 1 0.000000722 -0.000000197 0.000000188 37 1 -0.000000913 -0.000000425 -0.000000560 38 1 0.000000152 -0.000000650 -0.000000256 39 1 0.000001335 -0.000000780 0.000000139 40 1 0.000003373 -0.000000438 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001127 -0.000000530 43 1 -0.000000883 -0.000001425 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000009 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 41 DE= 9.55D-12 DEPred=-1.14D-11 R=-8.40D-01 Trust test=-8.40D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00090 0.00327 0.00512 0.00614 0.01023 Eigenvalues --- 0.01168 0.01354 0.01520 0.01619 0.01840 Eigenvalues --- 0.01855 0.01879 0.01939 0.02071 0.02118 Eigenvalues --- 0.02124 0.02170 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02227 0.02249 0.02254 0.02259 Eigenvalues --- 0.02286 0.02360 0.02481 0.02488 0.02501 Eigenvalues --- 0.02658 0.03587 0.04639 0.05171 0.05488 Eigenvalues --- 0.05578 0.06400 0.06501 0.07210 0.07417 Eigenvalues --- 0.07959 0.08355 0.09162 0.12007 0.12749 Eigenvalues --- 0.14621 0.15746 0.15900 0.15965 0.15989 Eigenvalues --- 0.16003 0.16006 0.16012 0.16061 0.16091 Eigenvalues --- 0.16128 0.16606 0.19814 0.21909 0.22130 Eigenvalues --- 0.22904 0.23019 0.23096 0.23658 0.23800 Eigenvalues --- 0.23919 0.24301 0.24552 0.24889 0.25034 Eigenvalues --- 0.25104 0.25641 0.25854 0.25874 0.26391 Eigenvalues --- 0.28506 0.28695 0.32867 0.33905 0.34700 Eigenvalues --- 0.34905 0.35406 0.35530 0.35780 0.35840 Eigenvalues --- 0.35875 0.35916 0.35960 0.36119 0.36308 Eigenvalues --- 0.36361 0.36472 0.36803 0.38397 0.40582 Eigenvalues --- 0.41167 0.41508 0.42113 0.42437 0.42968 Eigenvalues --- 0.43859 0.45419 0.45684 0.46230 0.46700 Eigenvalues --- 0.47046 0.47232 0.47475 0.48716 0.49858 Eigenvalues --- 0.50038 0.52085 0.52213 0.52536 0.53477 Eigenvalues --- 0.54068 0.55051 0.55814 0.56899 0.57818 Eigenvalues --- 0.60540 0.67793 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.52833305D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03718180D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 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2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 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0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08829 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.870686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192807 7.364485 1.408836 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810232 5.708266 5.017227 6 7 0 4.879506 6.223233 1.535617 7 7 0 4.822752 8.231673 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129076 9.168660 15.927180 11 6 0 4.929748 7.575345 1.428888 12 6 0 4.726999 6.045096 2.832374 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234062 17 6 0 0.555188 8.056932 2.292440 18 6 0 0.538572 9.448494 2.268194 19 6 0 1.343667 10.156654 3.144545 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584517 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796171 5.502945 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084646 6.438177 12.147068 27 6 0 0.722360 6.908533 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744846 9.175776 12.537582 30 6 0 1.106558 8.695422 11.294145 31 6 0 0.175594 8.770777 14.882156 32 1 0 5.055360 8.089325 0.490444 33 1 0 4.634200 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202148 35 1 0 -0.146300 9.934166 1.579249 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217827 5.374844 12.011996 39 1 0 0.573369 6.221110 14.214720 40 1 0 0.611235 10.235633 12.696379 41 1 0 1.258348 9.376610 10.470369 42 1 0 4.713461 8.545392 5.033823 43 1 0 5.020866 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153934 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631692 8 N 5.302517 5.311677 3.618894 2.865077 3.618253 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320712 14.630155 11.545486 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108184 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559279 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853551 8.384120 7.272155 7.203741 27 C 6.038597 12.030129 9.399862 8.609980 8.533376 28 C 6.743146 12.242446 9.258685 9.102423 9.042736 29 C 6.300894 11.314104 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859168 7.001857 6.986985 31 C 8.165207 13.551521 10.503883 10.525428 10.457908 32 H 8.268945 5.376997 5.227160 5.589709 6.057397 33 H 5.025480 5.672013 5.465882 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177871 5.087101 38 H 4.369674 10.880053 8.761952 7.110181 7.027724 39 H 6.720190 12.879634 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394991 5.925353 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636934 12.034573 16 C 4.138499 3.715696 3.435968 5.579971 12.900092 17 C 4.757621 4.279876 4.388760 6.621078 13.697091 18 C 5.457351 4.463563 4.867597 6.861508 13.678156 19 C 5.528346 4.018032 4.466450 6.153795 12.905071 20 C 4.937298 3.327855 3.468024 5.039965 12.100735 21 C 5.697698 4.544680 3.747444 2.370650 9.902289 22 C 6.695430 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986575 4.119275 3.586221 5.785932 13.125072 35 H 6.247531 5.344451 5.863536 7.794847 14.368348 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506589 9.414457 4.059820 5.615680 39 H 13.390388 12.561767 11.559333 5.803117 3.480517 40 H 12.604765 11.152680 10.534826 4.841858 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847221 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564748 2.556191 3.607861 23 C 8.788093 7.188160 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989854 6.140868 7.021114 26 C 11.443660 10.009235 8.100969 7.267672 8.221862 27 C 12.702167 11.329649 9.336453 8.525510 9.416469 28 C 12.948794 11.758388 9.598532 8.809875 9.571105 29 C 11.978224 10.947591 8.687374 7.912677 8.567756 30 C 10.639297 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281899 3.495487 3.790416 2.785412 2.174664 35 H 5.599366 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850329 8.137438 7.309233 8.353953 39 H 13.575327 12.117814 10.211579 9.408161 10.342642 40 H 12.356498 11.480362 9.142517 8.407966 8.942007 41 H 9.923311 9.026045 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788537 6.641300 24 C 6.545362 7.634422 7.998951 7.393602 6.290128 25 C 7.850296 8.852045 9.098700 8.430206 7.405380 26 C 8.961194 10.000720 10.341777 9.743695 8.708896 27 C 10.185882 11.163481 11.414933 10.771123 9.793498 28 C 10.427594 11.304055 11.386104 10.646314 9.751999 29 C 9.496607 10.307798 10.275079 9.463078 8.612546 30 C 8.173999 9.041149 9.075104 8.282958 7.363496 31 C 11.786416 12.615649 12.637368 11.876723 11.035432 32 H 4.728555 4.847658 5.040745 5.009468 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166440 8.800769 7.666934 38 H 8.996765 10.104576 10.582896 10.075377 8.996770 39 H 11.060519 12.062808 12.374841 11.774151 10.784651 40 H 9.915994 10.629761 10.458102 9.580199 8.822492 41 H 7.515787 8.313513 8.234009 7.367729 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632610 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585044 7.952684 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430417 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518695 33 H 9.575749 10.926299 11.472352 10.771197 9.400289 34 H 8.948231 10.227471 10.608996 9.791407 8.449731 35 H 11.198927 12.228300 12.148235 11.020633 9.873365 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522630 8.511973 7.226610 43 H 7.750225 9.004299 9.370717 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994200 5.009014 3.572627 0.000000 35 H 13.357560 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989737 10.101446 38 H 4.566884 12.443521 9.311956 8.855054 11.466929 39 H 2.665426 14.557961 11.648824 11.033945 13.189383 40 H 2.667060 13.165931 11.391354 10.310416 11.146987 41 H 4.582931 10.755152 8.959042 7.905267 9.018642 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746830 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424176 10.335934 8.854374 43 H 3.371640 6.048269 7.698200 9.818828 9.106249 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428900029 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076989740 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000029 -0.000016 0.000009 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3327 2714. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3132 484. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001145 -0.000000241 -0.000000575 2 9 -0.000001779 0.000002790 0.000000644 3 9 0.000000909 -0.000000040 0.000000334 4 8 -0.000001579 0.000000055 -0.000000582 5 1 -0.000001729 0.000000690 -0.000000344 6 7 -0.000002453 -0.000000384 -0.000001156 7 7 -0.000000881 -0.000000597 -0.000000646 8 7 -0.000001270 -0.000000772 -0.000000870 9 7 0.000000637 -0.000000285 0.000000095 10 7 0.000003681 -0.000000757 0.000001076 11 6 -0.000001653 -0.000000359 -0.000000842 12 6 -0.000002161 -0.000000602 -0.000001097 13 6 -0.000000679 -0.000000910 -0.000000664 14 6 -0.000000723 -0.000000070 -0.000000257 15 6 -0.000000525 0.000000783 0.000000136 16 6 -0.000001270 0.000001446 0.000000174 17 6 -0.000001099 0.000002127 0.000000596 18 6 -0.000000226 0.000002117 0.000000946 19 6 0.000000492 0.000001344 0.000000905 20 6 0.000000308 0.000000798 0.000000465 21 6 0.000000029 -0.000000195 -0.000000110 22 6 -0.000000064 -0.000000193 -0.000000137 23 6 -0.000000552 -0.000000362 -0.000000390 24 6 0.000000357 -0.000000383 0.000000013 25 6 0.000001097 -0.000000456 0.000000197 26 6 0.000000858 -0.000000597 0.000000028 27 6 0.000001530 -0.000000654 0.000000274 28 6 0.000002436 -0.000000623 0.000000632 29 6 0.000002648 -0.000000484 0.000000819 30 6 0.000001997 -0.000000425 0.000000580 31 6 0.000003101 -0.000000697 0.000000879 32 1 -0.000001606 -0.000000240 -0.000000751 33 1 -0.000002607 -0.000000670 -0.000001336 34 1 -0.000001931 0.000001452 -0.000000044 35 1 -0.000000152 0.000002723 0.000001247 36 1 0.000000724 -0.000000185 0.000000191 37 1 -0.000000913 -0.000000430 -0.000000552 38 1 0.000000167 -0.000000653 -0.000000257 39 1 0.000001343 -0.000000783 0.000000150 40 1 0.000003365 -0.000000441 0.000001102 41 1 0.000002163 -0.000000297 0.000000695 42 1 0.000000033 -0.000001118 -0.000000534 43 1 -0.000000876 -0.000001421 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001155 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 0.000000016 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 42 DE= -1.00D-11 DEPred=-1.87D-12 R= 5.35D+00 Trust test= 5.35D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00091 0.00346 0.00517 0.00610 0.01014 Eigenvalues --- 0.01169 0.01354 0.01516 0.01619 0.01839 Eigenvalues --- 0.01856 0.01877 0.01942 0.02070 0.02118 Eigenvalues --- 0.02124 0.02165 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02227 0.02249 0.02254 0.02259 Eigenvalues --- 0.02286 0.02361 0.02480 0.02486 0.02501 Eigenvalues --- 0.02659 0.03585 0.04634 0.05165 0.05485 Eigenvalues --- 0.05577 0.06406 0.06491 0.07214 0.07394 Eigenvalues --- 0.07957 0.08352 0.09156 0.11959 0.12738 Eigenvalues --- 0.14511 0.15741 0.15897 0.15967 0.15986 Eigenvalues --- 0.16003 0.16006 0.16012 0.16059 0.16088 Eigenvalues --- 0.16128 0.16604 0.19849 0.21885 0.22115 Eigenvalues --- 0.22896 0.23015 0.23088 0.23658 0.23806 Eigenvalues --- 0.23900 0.24281 0.24555 0.24885 0.25032 Eigenvalues --- 0.25107 0.25641 0.25854 0.25889 0.26405 Eigenvalues --- 0.28505 0.28709 0.32867 0.33858 0.34697 Eigenvalues --- 0.34906 0.35409 0.35529 0.35780 0.35840 Eigenvalues --- 0.35876 0.35917 0.35960 0.36120 0.36310 Eigenvalues --- 0.36367 0.36467 0.36795 0.38395 0.40595 Eigenvalues --- 0.41139 0.41521 0.42007 0.42437 0.42968 Eigenvalues --- 0.43844 0.45421 0.45652 0.46229 0.46700 Eigenvalues --- 0.47049 0.47225 0.47476 0.48663 0.49855 Eigenvalues --- 0.50031 0.51999 0.52226 0.52536 0.53504 Eigenvalues --- 0.54039 0.55035 0.55794 0.56903 0.57825 Eigenvalues --- 0.60533 0.67683 1.28862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.96292375D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.07707609D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 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0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.439974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233337 5.344308 7.762073 2 9 0 -0.192796 7.364508 1.408818 3 9 0 2.988639 10.101256 4.849801 4 8 0 2.753301 5.899695 5.089460 5 1 0 1.810213 5.708274 5.017221 6 7 0 4.879505 6.223221 1.535624 7 7 0 4.822763 8.231661 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929759 7.575332 1.428896 12 6 0 4.726990 6.045085 2.832381 13 6 0 4.435480 7.514591 4.850577 14 6 0 2.939400 7.292769 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346204 3.234052 17 6 0 0.555199 8.056950 2.292427 18 6 0 0.538592 9.448512 2.268182 19 6 0 1.343686 10.156666 3.144539 20 6 0 2.093880 9.443100 4.035543 21 6 0 2.584507 7.821475 6.499729 22 6 0 2.229477 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373471 24 6 0 1.660163 6.848508 9.749190 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084701 6.438180 12.147083 27 6 0 0.722421 6.908535 13.395453 28 6 0 0.550627 8.280951 13.594278 29 6 0 0.744795 9.175770 12.537573 30 6 0 1.106503 8.695417 11.294134 31 6 0 0.175607 8.770772 14.882163 32 1 0 5.055381 8.089312 0.490453 33 1 0 4.634181 5.108350 3.353485 34 1 0 1.258245 6.267568 3.202138 35 1 0 -0.146272 9.934189 1.579233 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648499 4.628801 9.985846 38 1 0 1.217929 5.374851 12.012020 39 1 0 0.573476 6.221115 14.214747 40 1 0 0.611142 10.235623 12.696361 41 1 0 1.258248 9.376602 10.470347 42 1 0 4.713460 8.545381 5.033829 43 1 0 5.020852 6.851108 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200659 5.440433 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618896 2.865076 3.618253 9 N 2.598338 7.657681 4.713121 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681201 11.608721 11 C 7.235834 5.126931 4.674487 4.576512 5.108185 12 C 5.568775 5.288828 4.852255 3.001831 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389683 2.694991 22 C 1.766720 6.672468 4.150846 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029032 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300969 26 C 4.663071 10.853590 8.384117 7.272155 7.203753 27 C 6.038596 12.030168 9.399860 8.609980 8.533387 28 C 6.743145 12.242467 9.258687 9.102422 9.042740 29 C 6.300893 11.314103 8.061835 8.380999 8.349511 30 C 4.997514 10.058776 6.859172 7.001856 6.986979 31 C 8.165206 13.551543 10.503885 10.525427 10.457911 32 H 8.268944 5.376996 5.227166 5.589710 6.057400 33 H 5.025473 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435674 1.977879 35 H 8.059594 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623824 5.177872 5.087106 38 H 4.369672 10.880109 8.761946 7.110181 7.027744 39 H 6.720189 12.879687 10.420687 9.387535 9.294461 40 H 7.134681 11.674684 8.199941 9.014103 8.994657 41 H 4.954285 9.394964 5.925362 6.578603 6.595292 42 H 4.882744 6.213414 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435966 5.579979 12.900106 17 C 4.757619 4.279876 4.388758 6.621087 13.697110 18 C 5.457351 4.463564 4.867596 6.861518 13.678177 19 C 5.528346 4.018034 4.466450 6.153802 12.905087 20 C 4.937299 3.327858 3.468025 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453264 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500453 30 C 10.750620 9.497901 8.738880 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986572 4.119274 3.586218 5.785939 13.125085 35 H 6.247530 5.344451 5.863535 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685671 38 H 11.130218 10.506567 9.414431 4.059817 5.615680 39 H 13.390372 12.561750 11.559312 5.803115 3.480517 40 H 12.604775 11.152696 10.534839 4.841860 3.482035 41 H 10.143303 8.746376 8.095662 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937493 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662939 4.679195 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609752 4.707550 5.824913 24 C 8.969159 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443650 10.009219 8.100949 7.267670 8.221874 27 C 12.702158 11.329635 9.336435 8.525508 9.416481 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639305 9.577759 7.348188 6.542541 7.240137 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599366 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516597 5.651035 6.785040 38 H 11.429012 9.850305 8.137407 7.309228 8.353969 39 H 13.575313 12.117794 10.211555 9.408158 10.342658 40 H 12.356511 11.480371 9.142532 8.407970 8.942005 41 H 9.923326 9.026057 6.718907 5.936232 6.510572 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098715 8.430217 7.405386 26 C 8.961218 10.000752 10.341809 9.743716 8.708907 27 C 10.185905 11.163512 11.414965 10.771145 9.793510 28 C 10.427606 11.304072 11.386123 10.646328 9.752007 29 C 9.496607 10.307799 10.275081 9.463081 8.612550 30 C 8.173996 9.041145 9.075102 8.282959 7.363498 31 C 11.786429 12.615668 12.637388 11.876739 11.035441 32 H 4.728556 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287616 8.493304 9.166452 8.800777 7.666938 38 H 8.996798 10.104620 10.582938 10.075405 8.996784 39 H 11.060550 12.062850 12.374883 11.774179 10.784666 40 H 9.915985 10.629750 10.458093 9.580196 8.822493 41 H 7.515771 8.313491 8.233989 7.367718 6.489177 42 H 4.060750 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600948 6.241742 6.585053 7.952694 35 H 6.010989 7.081355 9.173826 8.918118 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868272 7.063596 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518703 33 H 9.575731 10.926283 11.472343 10.771197 9.400291 34 H 8.948255 10.227494 10.609007 9.791405 8.449727 35 H 11.198965 12.228339 12.148258 11.020636 9.873363 36 H 6.234688 7.305143 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258726 9.408741 9.522625 8.511983 7.226622 43 H 7.750195 9.004271 9.370706 8.570120 7.244700 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009014 3.572622 0.000000 35 H 13.357585 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665105 7.289203 6.989746 10.101459 38 H 4.566884 12.443506 9.311930 8.855089 11.466981 39 H 2.665426 14.557949 11.648802 11.033977 13.189434 40 H 2.667060 13.165944 11.391361 10.310406 11.146976 41 H 4.582931 10.755167 8.959053 7.905249 9.018619 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424140 10.335905 8.854395 43 H 3.371639 6.048259 7.698153 9.818789 9.106267 41 42 43 41 H 0.000000 42 H 6.495009 0.000000 43 H 6.738156 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426599076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074688799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000049 0.000027 -0.000015 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2877 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2502. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1708 196. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001134 -0.000000253 -0.000000552 2 9 -0.000001788 0.000002783 0.000000647 3 9 0.000000953 -0.000000007 0.000000376 4 8 -0.000001593 0.000000086 -0.000000593 5 1 -0.000001734 0.000000666 -0.000000344 6 7 -0.000002453 -0.000000377 -0.000001151 7 7 -0.000000908 -0.000000590 -0.000000636 8 7 -0.000001252 -0.000000729 -0.000000852 9 7 0.000000631 -0.000000292 0.000000116 10 7 0.000003674 -0.000000762 0.000001055 11 6 -0.000001644 -0.000000408 -0.000000819 12 6 -0.000002174 -0.000000595 -0.000001145 13 6 -0.000000666 -0.000000905 -0.000000702 14 6 -0.000000693 -0.000000053 -0.000000330 15 6 -0.000000525 0.000000693 0.000000175 16 6 -0.000001232 0.000001435 0.000000222 17 6 -0.000001090 0.000002105 0.000000593 18 6 -0.000000252 0.000002110 0.000000924 19 6 0.000000449 0.000001508 0.000000842 20 6 0.000000288 0.000000691 0.000000482 21 6 0.000000021 -0.000000132 -0.000000067 22 6 -0.000000110 -0.000000233 -0.000000117 23 6 -0.000000536 -0.000000372 -0.000000417 24 6 0.000000413 -0.000000362 -0.000000035 25 6 0.000001072 -0.000000458 0.000000190 26 6 0.000000851 -0.000000597 0.000000047 27 6 0.000001507 -0.000000695 0.000000260 28 6 0.000002429 -0.000000618 0.000000648 29 6 0.000002683 -0.000000475 0.000000797 30 6 0.000001999 -0.000000405 0.000000579 31 6 0.000003113 -0.000000690 0.000000910 32 1 -0.000001613 -0.000000240 -0.000000741 33 1 -0.000002598 -0.000000671 -0.000001339 34 1 -0.000001929 0.000001455 -0.000000053 35 1 -0.000000143 0.000002719 0.000001261 36 1 0.000000718 -0.000000199 0.000000188 37 1 -0.000000912 -0.000000422 -0.000000575 38 1 0.000000140 -0.000000641 -0.000000244 39 1 0.000001333 -0.000000782 0.000000145 40 1 0.000003373 -0.000000432 0.000001107 41 1 0.000002179 -0.000000301 0.000000711 42 1 0.000000035 -0.000001128 -0.000000530 43 1 -0.000000882 -0.000001428 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000014 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 43 DE= 1.50D-11 DEPred=-5.44D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00090 0.00331 0.00513 0.00613 0.01019 Eigenvalues --- 0.01169 0.01354 0.01519 0.01619 0.01839 Eigenvalues --- 0.01857 0.01878 0.01939 0.02071 0.02118 Eigenvalues --- 0.02124 0.02168 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02227 0.02249 0.02254 0.02259 Eigenvalues --- 0.02286 0.02361 0.02481 0.02488 0.02501 Eigenvalues --- 0.02662 0.03589 0.04641 0.05169 0.05489 Eigenvalues --- 0.05578 0.06404 0.06500 0.07220 0.07413 Eigenvalues --- 0.07961 0.08355 0.09158 0.12005 0.12750 Eigenvalues --- 0.14583 0.15744 0.15901 0.15965 0.15987 Eigenvalues --- 0.16003 0.16006 0.16013 0.16061 0.16091 Eigenvalues --- 0.16129 0.16613 0.19825 0.21893 0.22123 Eigenvalues --- 0.22896 0.23016 0.23094 0.23660 0.23805 Eigenvalues --- 0.23913 0.24298 0.24563 0.24892 0.25033 Eigenvalues --- 0.25104 0.25650 0.25855 0.25913 0.26417 Eigenvalues --- 0.28518 0.28730 0.32878 0.33905 0.34706 Eigenvalues --- 0.34905 0.35409 0.35530 0.35781 0.35840 Eigenvalues --- 0.35875 0.35916 0.35960 0.36124 0.36311 Eigenvalues --- 0.36371 0.36471 0.36797 0.38392 0.40603 Eigenvalues --- 0.41157 0.41509 0.42092 0.42445 0.42968 Eigenvalues --- 0.43859 0.45425 0.45675 0.46232 0.46704 Eigenvalues --- 0.47049 0.47217 0.47480 0.48615 0.49867 Eigenvalues --- 0.50034 0.52083 0.52217 0.52539 0.53514 Eigenvalues --- 0.54029 0.55040 0.55817 0.56920 0.57839 Eigenvalues --- 0.60547 0.67730 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.43745365D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00700972D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 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2.01414 -0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 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D45 0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 -0.00000 0.00000 -0.00005 -0.00005 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000034 0.000004 NO Predicted change in Energy=-5.676515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344307 7.762077 2 9 0 -0.192808 7.364484 1.408838 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753321 5.899694 5.089463 5 1 0 1.810234 5.708266 5.017227 6 7 0 4.879505 6.223234 1.535616 7 7 0 4.822751 8.231674 2.565755 8 7 0 4.702747 7.230427 3.465408 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129077 9.168660 15.927180 11 6 0 4.929747 7.575346 1.428887 12 6 0 4.726999 6.045097 2.832374 13 6 0 4.435488 7.514601 4.850571 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234063 17 6 0 0.555188 8.056932 2.292441 18 6 0 0.538571 9.448493 2.268195 19 6 0 1.343666 10.156653 3.144546 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584518 7.821475 6.499730 22 6 0 2.229491 7.105357 7.620685 23 6 0 1.796172 5.502945 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084643 6.438177 12.147068 27 6 0 0.722357 6.908533 13.395436 28 6 0 0.550619 8.280954 13.594273 29 6 0 0.744848 9.175776 12.537582 30 6 0 1.106561 8.695422 11.294145 31 6 0 0.175593 8.770777 14.882155 32 1 0 5.055358 8.089326 0.490444 33 1 0 4.634202 5.108362 3.353479 34 1 0 1.258251 6.267555 3.202149 35 1 0 -0.146301 9.934165 1.579250 36 1 0 2.592011 8.895555 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217822 5.374843 12.011995 39 1 0 0.573363 6.221110 14.214719 40 1 0 0.611239 10.235634 12.696379 41 1 0 1.258353 9.376610 10.470369 42 1 0 4.713462 8.545393 5.033823 43 1 0 5.020867 6.851122 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153933 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631691 8 N 5.302517 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657670 4.713121 4.189885 4.254700 10 N 9.320713 14.630153 11.545485 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246930 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331785 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417647 6.559730 4.407526 4.361104 24 C 2.557299 8.559278 6.029032 4.879373 4.869717 25 C 3.983313 9.786908 7.035961 6.335607 6.300965 26 C 4.663072 10.853548 8.384120 7.272155 7.203740 27 C 6.038598 12.030127 9.399862 8.609980 8.533375 28 C 6.743147 12.242444 9.258685 9.102423 9.042736 29 C 6.300894 11.314103 8.061830 8.381000 8.349515 30 C 4.997515 10.058780 6.859167 7.001857 6.986985 31 C 8.165207 13.551519 10.503883 10.525428 10.457907 32 H 8.268945 5.376996 5.227159 5.589708 6.057396 33 H 5.025480 5.672013 5.465882 2.679097 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189101 7.623824 5.177871 5.087101 38 H 4.369674 10.880050 8.761952 7.110181 7.027724 39 H 6.720190 12.879631 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199932 9.014104 8.994666 41 H 4.954286 9.394992 5.925352 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902831 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670153 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715695 3.435968 5.579971 12.900091 17 C 4.757621 4.279875 4.388760 6.621077 13.697089 18 C 5.457351 4.463562 4.867597 6.861508 13.678155 19 C 5.528345 4.018031 4.466450 6.153795 12.905070 20 C 4.937297 3.327854 3.468024 5.039965 12.100734 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807173 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353275 2.431061 5.370234 26 C 11.271650 10.439906 9.438726 3.704821 4.818496 27 C 12.585978 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602239 14.045384 34 H 3.986574 4.119274 3.586221 5.785932 13.125071 35 H 6.247530 5.344450 5.863536 7.794846 14.368346 36 H 6.181733 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130238 10.506590 9.414459 4.059820 5.615680 39 H 13.390388 12.561768 11.559334 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841857 3.482036 41 H 10.143291 8.746356 8.095643 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937499 43 H 4.000112 3.234047 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188161 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443661 10.009236 8.100970 7.267672 8.221861 27 C 12.702167 11.329650 9.336454 8.525510 9.416468 28 C 12.948794 11.758388 9.598533 8.809875 9.571104 29 C 11.978224 10.947591 8.687374 7.912676 8.567755 30 C 10.639297 9.577754 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281898 3.495487 3.790416 2.785412 2.174664 35 H 5.599365 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785034 38 H 11.429032 9.850331 8.137440 7.309234 8.353952 39 H 13.575327 12.117815 10.211581 9.408161 10.342641 40 H 12.356497 11.480361 9.142516 8.407965 8.942006 41 H 9.923310 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489163 4.282129 23 C 6.431169 7.629148 8.223982 7.788536 6.641300 24 C 6.545361 7.634421 7.998950 7.393601 6.290128 25 C 7.850295 8.852044 9.098699 8.430205 7.405379 26 C 8.961192 10.000718 10.341776 9.743693 8.708895 27 C 10.185880 11.163479 11.414932 10.771122 9.793497 28 C 10.427593 11.304053 11.386103 10.646313 9.751998 29 C 9.496607 10.307798 10.275078 9.463077 8.612546 30 C 8.173998 9.041148 9.075104 8.282958 7.363495 31 C 11.786415 12.615648 12.637367 11.876722 11.035431 32 H 4.728554 4.847657 5.040744 5.009466 4.813610 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287606 8.493291 9.166440 8.800769 7.666933 38 H 8.996763 10.104574 10.582894 10.075376 8.996770 39 H 11.060518 12.062805 12.374839 11.774149 10.784650 40 H 9.915994 10.629761 10.458102 9.580199 8.822492 41 H 7.515788 8.313513 8.234010 7.367729 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632611 5.289581 6.667116 7.264853 8.713830 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010986 7.081347 9.173812 8.918102 9.959502 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049763 5.868278 7.063603 43 H 2.812450 3.524698 5.229460 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424563 13.664113 13.857841 12.841122 11.518695 33 H 9.575750 10.926301 11.472352 10.771197 9.400289 34 H 8.948230 10.227469 10.608995 9.791406 8.449731 35 H 11.198925 12.228298 12.148234 11.020632 9.873365 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408762 9.522631 8.511973 7.226609 43 H 7.750227 9.004301 9.370718 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891969 4.154575 0.000000 34 H 11.994199 5.009013 3.572628 0.000000 35 H 13.357559 5.625494 7.020646 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289211 6.989736 10.101445 38 H 4.566884 12.443522 9.311958 8.855052 11.466927 39 H 2.665426 14.557961 11.648826 11.033944 13.189380 40 H 2.667060 13.165930 11.391354 10.310416 11.146987 41 H 4.582931 10.755151 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746831 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424178 10.335935 8.854373 43 H 3.371640 6.048269 7.698203 9.818830 9.106248 41 42 43 41 H 0.000000 42 H 6.494978 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429301859 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077391560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000051 -0.000028 0.000016 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3437 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2897 1246. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001156 -0.000000234 -0.000000560 2 9 -0.000001774 0.000002790 0.000000641 3 9 0.000000911 -0.000000039 0.000000336 4 8 -0.000001572 0.000000040 -0.000000579 5 1 -0.000001729 0.000000694 -0.000000341 6 7 -0.000002455 -0.000000376 -0.000001169 7 7 -0.000000870 -0.000000615 -0.000000647 8 7 -0.000001287 -0.000000792 -0.000000884 9 7 0.000000645 -0.000000280 0.000000067 10 7 0.000003686 -0.000000757 0.000001076 11 6 -0.000001655 -0.000000339 -0.000000859 12 6 -0.000002148 -0.000000590 -0.000001062 13 6 -0.000000695 -0.000000925 -0.000000647 14 6 -0.000000726 -0.000000041 -0.000000248 15 6 -0.000000516 0.000000756 0.000000139 16 6 -0.000001274 0.000001459 0.000000162 17 6 -0.000001105 0.000002150 0.000000595 18 6 -0.000000218 0.000002106 0.000000958 19 6 0.000000484 0.000001325 0.000000901 20 6 0.000000304 0.000000818 0.000000450 21 6 0.000000030 -0.000000216 -0.000000133 22 6 -0.000000051 -0.000000185 -0.000000125 23 6 -0.000000551 -0.000000360 -0.000000407 24 6 0.000000332 -0.000000398 0.000000039 25 6 0.000001106 -0.000000448 0.000000201 26 6 0.000000862 -0.000000597 0.000000018 27 6 0.000001530 -0.000000632 0.000000288 28 6 0.000002441 -0.000000636 0.000000622 29 6 0.000002639 -0.000000482 0.000000832 30 6 0.000002001 -0.000000434 0.000000575 31 6 0.000003095 -0.000000698 0.000000876 32 1 -0.000001605 -0.000000240 -0.000000756 33 1 -0.000002611 -0.000000671 -0.000001331 34 1 -0.000001934 0.000001456 -0.000000037 35 1 -0.000000152 0.000002720 0.000001249 36 1 0.000000722 -0.000000178 0.000000194 37 1 -0.000000911 -0.000000437 -0.000000543 38 1 0.000000172 -0.000000661 -0.000000263 39 1 0.000001345 -0.000000782 0.000000149 40 1 0.000003363 -0.000000444 0.000001102 41 1 0.000002159 -0.000000295 0.000000693 42 1 0.000000037 -0.000001114 -0.000000536 43 1 -0.000000870 -0.000001417 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000021 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 44 DE= -2.41D-11 DEPred=-5.68D-12 R= 4.25D+00 Trust test= 4.25D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00092 0.00349 0.00517 0.00610 0.01009 Eigenvalues --- 0.01169 0.01354 0.01515 0.01620 0.01839 Eigenvalues --- 0.01855 0.01876 0.01945 0.02069 0.02118 Eigenvalues --- 0.02124 0.02162 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02227 0.02251 0.02254 0.02259 Eigenvalues --- 0.02286 0.02362 0.02480 0.02486 0.02502 Eigenvalues --- 0.02663 0.03587 0.04637 0.05164 0.05486 Eigenvalues --- 0.05578 0.06411 0.06496 0.07223 0.07391 Eigenvalues --- 0.07958 0.08352 0.09152 0.11964 0.12739 Eigenvalues --- 0.14485 0.15743 0.15895 0.15966 0.15984 Eigenvalues --- 0.16003 0.16005 0.16013 0.16060 0.16088 Eigenvalues --- 0.16129 0.16613 0.19849 0.21858 0.22106 Eigenvalues --- 0.22889 0.23015 0.23089 0.23661 0.23808 Eigenvalues --- 0.23896 0.24283 0.24566 0.24885 0.25031 Eigenvalues --- 0.25108 0.25647 0.25855 0.25926 0.26432 Eigenvalues --- 0.28518 0.28740 0.32872 0.33870 0.34701 Eigenvalues --- 0.34906 0.35410 0.35529 0.35780 0.35840 Eigenvalues --- 0.35876 0.35917 0.35960 0.36125 0.36312 Eigenvalues --- 0.36376 0.36468 0.36794 0.38384 0.40604 Eigenvalues --- 0.41140 0.41517 0.42001 0.42449 0.42968 Eigenvalues --- 0.43841 0.45424 0.45647 0.46231 0.46703 Eigenvalues --- 0.47050 0.47210 0.47484 0.48560 0.49870 Eigenvalues --- 0.50031 0.52006 0.52223 0.52540 0.53532 Eigenvalues --- 0.54006 0.55024 0.55807 0.56922 0.57848 Eigenvalues --- 0.60544 0.67650 1.28863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.78615264D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21754112D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 -0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94792 D33 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05172 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000042 0.000004 NO Predicted change in Energy=-9.175030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344308 7.762072 2 9 0 -0.192793 7.364514 1.408815 3 9 0 2.988642 10.101256 4.849802 4 8 0 2.753298 5.899695 5.089459 5 1 0 1.810209 5.708275 5.017220 6 7 0 4.879505 6.223218 1.535625 7 7 0 4.822765 8.231658 2.565765 8 7 0 4.702744 7.230412 3.465417 9 7 0 1.899190 7.717135 8.766761 10 7 0 -0.129055 9.168653 15.927191 11 6 0 4.929761 7.575329 1.428897 12 6 0 4.726988 6.045082 2.832382 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057336 4.144989 16 6 0 1.276532 7.346207 3.234051 17 6 0 0.555201 8.056955 2.292425 18 6 0 0.538597 9.448516 2.268180 19 6 0 1.343691 10.156668 3.144538 20 6 0 2.093882 9.443101 4.035542 21 6 0 2.584505 7.821475 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084714 6.438181 12.147086 27 6 0 0.722435 6.908535 13.395457 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744783 9.175768 12.537570 30 6 0 1.106490 8.695416 11.294132 31 6 0 0.175609 8.770772 14.882164 32 1 0 5.055384 8.089309 0.490455 33 1 0 4.634177 5.108347 3.353486 34 1 0 1.258244 6.267571 3.202135 35 1 0 -0.146266 9.934194 1.579230 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648493 4.628802 9.985845 38 1 0 1.217952 5.374853 12.012026 39 1 0 0.573500 6.221116 14.214754 40 1 0 0.611120 10.235621 12.696356 41 1 0 1.258225 9.376600 10.470342 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020849 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801022 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200658 5.440433 4.153933 4.669823 7 N 6.484101 5.219798 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618897 2.865076 3.618253 9 N 2.598338 7.657683 4.713120 4.189885 4.254703 10 N 9.320711 14.630182 11.545489 11.681201 11.608722 11 C 7.235834 5.126930 4.674488 4.576512 5.108185 12 C 5.568775 5.288827 4.852255 3.001831 3.659858 13 C 4.246924 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479379 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063958 2.369917 3.618503 5.045656 4.812860 19 C 6.728440 3.629001 2.369992 4.887896 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843059 2.389683 2.694992 22 C 1.766721 6.672469 4.150845 2.852210 2.984232 23 C 1.677169 8.417664 6.559729 4.407526 4.361109 24 C 2.557299 8.559296 6.029031 4.879372 4.869721 25 C 3.983313 9.786930 7.035961 6.335607 6.300970 26 C 4.663071 10.853598 8.384116 7.272155 7.203756 27 C 6.038596 12.030177 9.399860 8.609980 8.533389 28 C 6.743145 12.242470 9.258688 9.102422 9.042740 29 C 6.300893 11.314101 8.061836 8.380999 8.349510 30 C 4.997514 10.058774 6.859173 7.001856 6.986977 31 C 8.165206 13.551547 10.503886 10.525427 10.457912 32 H 8.268944 5.376996 5.227166 5.589710 6.057399 33 H 5.025472 5.672008 5.465884 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435674 1.977879 35 H 8.059596 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623824 5.177872 5.087107 38 H 4.369672 10.880121 8.761944 7.110181 7.027748 39 H 6.720189 12.879698 10.420686 9.387535 9.294465 40 H 7.134681 11.674679 8.199943 9.014103 8.994655 41 H 4.954285 9.394957 5.925364 6.578602 6.595289 42 H 4.882743 6.213413 2.330155 3.293170 4.059347 43 H 3.902822 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520258 14.280273 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636940 12.034583 16 C 4.138497 3.715695 3.435966 5.579980 12.900108 17 C 4.757619 4.279875 4.388757 6.621089 13.697114 18 C 5.457350 4.463563 4.867595 6.861520 13.678181 19 C 5.528346 4.018034 4.466450 6.153804 12.905091 20 C 4.937299 3.327858 3.468025 5.039970 12.100747 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837244 1.340469 8.877946 23 C 8.453264 7.934173 6.807166 2.298117 7.752102 24 C 8.844082 7.969740 6.992064 1.332971 6.837549 25 C 10.264085 9.270736 8.353269 2.431061 5.370234 26 C 11.271635 10.439890 9.438705 3.704820 4.818496 27 C 12.585964 11.655282 10.702904 4.843904 3.498978 28 C 12.976308 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378691 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319811 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986571 4.119273 3.586218 5.785940 13.125087 35 H 6.247529 5.344450 5.863534 7.794860 14.368379 36 H 6.181735 4.673869 4.143966 2.545962 9.701691 37 H 9.186284 8.838222 7.655900 3.329687 7.685670 38 H 11.130214 10.506562 9.414425 4.059816 5.615680 39 H 13.390369 12.561746 11.559307 5.803115 3.480517 40 H 12.604777 11.152699 10.534843 4.841861 3.482035 41 H 10.143306 8.746381 8.095667 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612349 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426261 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424749 22 C 6.771309 5.503597 3.564745 2.556191 3.607865 23 C 8.788089 7.188153 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325550 9.034229 6.989847 6.140868 7.021121 26 C 11.443647 10.009216 8.100945 7.267669 8.221877 27 C 12.702156 11.329632 9.336432 8.525508 9.416484 28 C 12.948792 11.758381 9.598525 8.809876 9.571114 29 C 11.978233 10.947595 8.687382 7.912680 8.567757 30 C 10.639307 9.577760 7.348191 6.542541 7.240137 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281897 3.495483 3.790414 2.785412 2.174664 35 H 5.599365 6.359574 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626531 7.915492 6.516596 5.651035 6.785041 38 H 11.429008 9.850300 8.137400 7.309227 8.353972 39 H 13.575309 12.117790 10.211549 9.408158 10.342661 40 H 12.356514 11.480374 9.142537 8.407971 8.942004 41 H 9.923330 9.026061 6.718912 5.936233 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844045 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665603 6.082659 5.489169 4.282133 23 C 6.431180 7.629162 8.223996 7.788546 6.641305 24 C 6.545373 7.634436 7.998965 7.393612 6.290134 25 C 7.850308 8.852062 9.098717 8.430219 7.405387 26 C 8.961223 10.000758 10.341815 9.743721 8.708910 27 C 10.185910 11.163519 11.414972 10.771150 9.793513 28 C 10.427609 11.304075 11.386126 10.646331 9.752009 29 C 9.496606 10.307798 10.275080 9.463082 8.612550 30 C 8.173994 9.041144 9.075101 8.282958 7.363497 31 C 11.786431 12.615671 12.637392 11.876742 11.035443 32 H 4.728556 4.847658 5.040746 5.009471 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854926 4.842635 3.901277 2.687328 37 H 7.287618 8.493306 9.166454 8.800778 7.666939 38 H 8.996806 10.104630 10.582948 10.075411 8.996787 39 H 11.060557 12.062859 12.374892 11.774185 10.784669 40 H 9.915983 10.629746 10.458090 9.580194 8.822492 41 H 7.515766 8.313485 8.233984 7.367714 6.489175 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619593 6.097229 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012267 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250609 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667106 7.264843 8.713820 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010990 7.081356 9.173828 8.918120 9.959525 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684277 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524691 5.229447 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424552 13.664105 13.857842 12.841132 11.518705 33 H 9.575727 10.926280 11.472342 10.771198 9.400292 34 H 8.948261 10.227499 10.609009 9.791404 8.449726 35 H 11.198973 12.228347 12.148263 11.020635 9.873362 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204785 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385281 2.139483 1.079659 42 H 8.258721 9.408737 9.522624 8.511986 7.226625 43 H 7.750188 9.004265 9.370704 8.570122 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994214 5.009013 3.572622 0.000000 35 H 13.357590 5.625495 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828832 37 H 6.580216 10.665105 7.289202 6.989748 10.101462 38 H 4.566885 12.443502 9.311924 8.855096 11.466992 39 H 2.665426 14.557947 11.648798 11.033983 13.189445 40 H 2.667060 13.165947 11.391363 10.310403 11.146972 41 H 4.582931 10.755171 8.959056 7.905244 9.018613 42 H 10.845855 4.578993 3.826620 4.525708 6.122092 43 H 10.746816 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424132 10.335899 8.854401 43 H 3.371639 6.048258 7.698142 9.818781 9.106272 41 42 43 41 H 0.000000 42 H 6.495016 0.000000 43 H 6.738164 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356118 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426294319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074384039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000062 0.000035 -0.000019 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3017 2924. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2334 1816. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001141 -0.000000253 -0.000000544 2 9 -0.000001788 0.000002779 0.000000643 3 9 0.000000960 -0.000000006 0.000000384 4 8 -0.000001595 0.000000076 -0.000000601 5 1 -0.000001733 0.000000664 -0.000000339 6 7 -0.000002454 -0.000000373 -0.000001163 7 7 -0.000000905 -0.000000594 -0.000000634 8 7 -0.000001262 -0.000000735 -0.000000868 9 7 0.000000634 -0.000000292 0.000000107 10 7 0.000003675 -0.000000762 0.000001052 11 6 -0.000001644 -0.000000405 -0.000000820 12 6 -0.000002166 -0.000000588 -0.000001128 13 6 -0.000000677 -0.000000908 -0.000000695 14 6 -0.000000693 -0.000000029 -0.000000332 15 6 -0.000000509 0.000000661 0.000000195 16 6 -0.000001228 0.000001443 0.000000218 17 6 -0.000001094 0.000002109 0.000000590 18 6 -0.000000256 0.000002099 0.000000925 19 6 0.000000445 0.000001531 0.000000839 20 6 0.000000286 0.000000686 0.000000477 21 6 0.000000020 -0.000000131 -0.000000081 22 6 -0.000000114 -0.000000237 -0.000000099 23 6 -0.000000519 -0.000000373 -0.000000437 24 6 0.000000418 -0.000000362 -0.000000021 25 6 0.000001065 -0.000000450 0.000000183 26 6 0.000000851 -0.000000602 0.000000043 27 6 0.000001500 -0.000000693 0.000000265 28 6 0.000002433 -0.000000624 0.000000644 29 6 0.000002689 -0.000000469 0.000000798 30 6 0.000002002 -0.000000413 0.000000573 31 6 0.000003109 -0.000000690 0.000000920 32 1 -0.000001614 -0.000000241 -0.000000742 33 1 -0.000002600 -0.000000672 -0.000001338 34 1 -0.000001930 0.000001454 -0.000000048 35 1 -0.000000146 0.000002718 0.000001262 36 1 0.000000714 -0.000000196 0.000000189 37 1 -0.000000914 -0.000000422 -0.000000581 38 1 0.000000135 -0.000000638 -0.000000242 39 1 0.000001331 -0.000000783 0.000000144 40 1 0.000003375 -0.000000431 0.000001107 41 1 0.000002183 -0.000000299 0.000000713 42 1 0.000000039 -0.000001126 -0.000000531 43 1 -0.000000879 -0.000001427 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000019 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 45 DE= 2.32D-11 DEPred=-9.18D-12 R=-2.53D+00 Trust test=-2.53D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00328 0.00512 0.00614 0.01017 Eigenvalues --- 0.01169 0.01353 0.01520 0.01619 0.01840 Eigenvalues --- 0.01858 0.01878 0.01939 0.02072 0.02118 Eigenvalues --- 0.02124 0.02168 0.02183 0.02188 0.02220 Eigenvalues --- 0.02225 0.02228 0.02252 0.02254 0.02259 Eigenvalues --- 0.02287 0.02362 0.02481 0.02488 0.02502 Eigenvalues --- 0.02666 0.03592 0.04643 0.05167 0.05490 Eigenvalues --- 0.05578 0.06408 0.06506 0.07229 0.07417 Eigenvalues --- 0.07962 0.08355 0.09156 0.12010 0.12752 Eigenvalues --- 0.14585 0.15746 0.15902 0.15964 0.15987 Eigenvalues --- 0.16003 0.16006 0.16013 0.16062 0.16091 Eigenvalues --- 0.16130 0.16623 0.19827 0.21883 0.22121 Eigenvalues --- 0.22889 0.23014 0.23094 0.23664 0.23808 Eigenvalues --- 0.23914 0.24304 0.24574 0.24895 0.25033 Eigenvalues --- 0.25106 0.25656 0.25856 0.25949 0.26444 Eigenvalues --- 0.28531 0.28763 0.32888 0.33907 0.34710 Eigenvalues --- 0.34905 0.35408 0.35531 0.35781 0.35840 Eigenvalues --- 0.35876 0.35917 0.35959 0.36129 0.36313 Eigenvalues --- 0.36380 0.36472 0.36795 0.38386 0.40616 Eigenvalues --- 0.41164 0.41507 0.42108 0.42455 0.42969 Eigenvalues --- 0.43864 0.45427 0.45674 0.46234 0.46709 Eigenvalues --- 0.47052 0.47201 0.47488 0.48511 0.49881 Eigenvalues --- 0.50040 0.52109 0.52215 0.52541 0.53538 Eigenvalues --- 0.53998 0.55033 0.55833 0.56941 0.57855 Eigenvalues --- 0.60556 0.67669 1.28862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.88030481D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06630143D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 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A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94792 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99363 D34 1.18706 -0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09616 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 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0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00008 -0.00008 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.125605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233364 5.344307 7.762078 2 9 0 -0.192810 7.364479 1.408843 3 9 0 2.988630 10.101256 4.849797 4 8 0 2.753325 5.899694 5.089464 5 1 0 1.810238 5.708265 5.017228 6 7 0 4.879504 6.223236 1.535614 7 7 0 4.822748 8.231676 2.565753 8 7 0 4.702748 7.230429 3.465407 9 7 0 1.899202 7.717133 8.766762 10 7 0 -0.129082 9.168661 15.927178 11 6 0 4.929743 7.575349 1.428885 12 6 0 4.727001 6.045099 2.832372 13 6 0 4.435490 7.514603 4.850570 14 6 0 2.939413 7.292769 5.172215 15 6 0 2.056325 8.057327 4.144995 16 6 0 1.276531 7.346188 3.234066 17 6 0 0.555186 8.056928 2.292445 18 6 0 0.538568 9.448490 2.268198 19 6 0 1.343663 10.156651 3.144547 20 6 0 2.093869 9.443092 4.035546 21 6 0 2.584521 7.821475 6.499731 22 6 0 2.229494 7.105356 7.620685 23 6 0 1.796175 5.502945 9.373474 24 6 0 1.660174 6.848507 9.749190 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084632 6.438176 12.147065 27 6 0 0.722345 6.908532 13.395433 28 6 0 0.550617 8.280955 13.594272 29 6 0 0.744858 9.175777 12.537583 30 6 0 1.106571 8.695423 11.294147 31 6 0 0.175590 8.770778 14.882154 32 1 0 5.055352 8.089329 0.490441 33 1 0 4.634206 5.108364 3.353477 34 1 0 1.258252 6.267552 3.202152 35 1 0 -0.146306 9.934160 1.579254 36 1 0 2.592013 8.895555 6.618912 37 1 0 1.648525 4.628799 9.985849 38 1 0 1.217803 5.374842 12.011991 39 1 0 0.573343 6.221109 14.214713 40 1 0 0.611256 10.235636 12.696383 41 1 0 1.258371 9.376611 10.470373 42 1 0 4.713463 8.545395 5.033821 43 1 0 5.020870 6.851124 5.483610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094435 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214965 0.000000 5 H 2.801017 4.446987 4.551375 0.965027 0.000000 6 N 6.822274 5.200662 5.440428 4.153933 4.669821 7 N 6.484104 5.219799 3.475079 4.011205 4.631690 8 N 5.302518 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657667 4.713121 4.189885 4.254700 10 N 9.320713 14.630147 11.545485 11.681201 11.608717 11 C 7.235837 5.126931 4.674480 4.576510 5.108182 12 C 5.568782 5.288832 4.852252 3.001833 3.659858 13 C 4.246931 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524942 3.609041 2.354482 2.456260 2.517825 16 C 5.042415 2.343233 3.623847 2.777727 2.479376 17 C 6.331783 1.348976 4.079336 4.160384 3.809964 18 C 7.063948 2.369917 3.618503 5.045656 4.812858 19 C 6.728433 3.629001 2.369992 4.887896 4.848997 20 C 5.541347 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672458 4.150846 2.852210 2.984230 23 C 1.677169 8.417643 6.559730 4.407526 4.361104 24 C 2.557299 8.559275 6.029032 4.879373 4.869716 25 C 3.983314 9.786904 7.035961 6.335607 6.300965 26 C 4.663073 10.853540 8.384121 7.272155 7.203738 27 C 6.038598 12.030118 9.399863 8.609980 8.533373 28 C 6.743147 12.242439 9.258685 9.102423 9.042735 29 C 6.300894 11.314102 8.061829 8.381000 8.349516 30 C 4.997515 10.058780 6.859166 7.001857 6.986986 31 C 8.165208 13.551513 10.503882 10.525427 10.457907 32 H 8.268945 5.376995 5.227157 5.589708 6.057395 33 H 5.025482 5.672014 5.465882 2.679098 3.332078 34 H 4.753540 2.554367 4.517325 2.435674 1.977876 35 H 8.059584 2.575745 4.533453 6.083285 5.788430 36 H 3.747908 6.102808 2.177335 3.367554 3.651765 37 H 2.408142 9.189097 7.623824 5.177871 5.087100 38 H 4.369675 10.880039 8.761954 7.110181 7.027720 39 H 6.720190 12.879620 10.420691 9.387535 9.294442 40 H 7.134682 11.674700 8.199931 9.014104 8.994668 41 H 4.954286 9.394996 5.925351 6.578604 6.595310 42 H 4.882749 6.213417 2.330154 3.293170 4.059347 43 H 3.902833 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520263 14.280274 13.505520 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783003 14.311258 13 C 3.585207 2.425809 1.439048 4.670154 12.093902 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259472 3.190220 2.854673 4.636933 12.034570 16 C 4.138499 3.715695 3.435968 5.579969 12.900087 17 C 4.757620 4.279875 4.388760 6.621075 13.697084 18 C 5.457350 4.463561 4.867597 6.861506 13.678150 19 C 5.528344 4.018030 4.466450 6.153793 12.905066 20 C 4.937296 3.327853 3.468023 5.039964 12.100732 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791882 4.837248 1.340468 8.877946 23 C 8.453270 7.934178 6.807174 2.298117 7.752105 24 C 8.844088 7.969743 6.992071 1.332971 6.837549 25 C 10.264091 9.270739 8.353276 2.431061 5.370234 26 C 11.271652 10.439909 9.438730 3.704822 4.818496 27 C 12.585980 11.655298 10.702927 4.843905 3.498978 28 C 12.976313 11.827162 10.997168 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497889 8.738872 2.823649 4.818274 31 C 14.378696 13.174993 12.377801 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319808 33 H 2.146564 3.226629 2.126120 6.602240 14.045386 34 H 3.986575 4.119274 3.586221 5.785930 13.125068 35 H 6.247530 5.344449 5.863536 7.794844 14.368340 36 H 6.181733 4.673865 4.143965 2.545962 9.701688 37 H 9.186290 8.838226 7.655908 3.329687 7.685676 38 H 11.130242 10.506595 9.414465 4.059820 5.615679 39 H 13.390392 12.561771 11.559339 5.803117 3.480517 40 H 12.604763 11.152676 10.534823 4.841857 3.482036 41 H 10.143288 8.746352 8.095640 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747729 11.937500 43 H 4.000112 3.234048 2.078033 4.612360 11.872704 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983226 3.592291 2.540239 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484909 4.662941 4.679197 3.815961 2.384400 18 C 4.847218 5.426263 5.059107 4.341026 2.785909 19 C 4.739893 5.333787 4.410252 3.854825 2.432271 20 C 4.280810 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424746 22 C 6.771309 5.503602 3.564750 2.556191 3.607860 23 C 8.788093 7.188162 5.609760 4.707550 5.824906 24 C 8.969162 7.608763 5.669440 4.773104 5.746754 25 C 10.325553 9.034237 6.989856 6.140868 7.021112 26 C 11.443663 10.009239 8.100974 7.267673 8.221858 27 C 12.702169 11.329653 9.336458 8.525510 9.416465 28 C 12.948794 11.758390 9.598534 8.809875 9.571102 29 C 11.978223 10.947591 8.687373 7.912676 8.567754 30 C 10.639295 9.577754 7.348179 6.542538 7.240136 31 C 14.318570 13.165937 10.970752 10.203241 10.923953 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599364 6.359577 6.127693 5.422913 3.867443 36 H 5.843313 5.198188 2.903872 2.186902 2.666431 37 H 9.626535 7.915501 6.516604 5.651035 6.785033 38 H 11.429035 9.850336 8.137446 7.309235 8.353949 39 H 13.575330 12.117819 10.211586 9.408162 10.342637 40 H 12.356494 11.480360 9.142514 8.407965 8.942006 41 H 9.923307 9.026042 6.718880 5.936226 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549831 4.677060 4.973828 4.272005 2.990416 22 C 4.495394 5.665593 6.082649 5.489162 4.282128 23 C 6.431167 7.629145 8.223979 7.788534 6.641298 24 C 6.545359 7.634418 7.998947 7.393599 6.290127 25 C 7.850292 8.852041 9.098695 8.430202 7.405378 26 C 8.961187 10.000711 10.341769 9.743689 8.708893 27 C 10.185875 11.163472 11.414925 10.771117 9.793495 28 C 10.427590 11.304049 11.386099 10.646310 9.751996 29 C 9.496606 10.307796 10.275077 9.463076 8.612545 30 C 8.173998 9.041148 9.075103 8.282957 7.363495 31 C 11.786411 12.615643 12.637362 11.876719 11.035429 32 H 4.728553 4.847655 5.040742 5.009464 4.813608 33 H 4.036842 5.143756 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287603 8.493288 9.166437 8.800767 7.666932 38 H 8.996756 10.104565 10.582885 10.075371 8.996767 39 H 11.060511 12.062796 12.374830 11.774144 10.784647 40 H 9.915994 10.629762 10.458103 9.580199 8.822491 41 H 7.515790 8.313516 8.234012 7.367731 6.489181 42 H 4.060753 5.004499 5.088615 4.185815 2.943584 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788992 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502946 7.732661 9.809173 9.939382 11.272769 33 H 4.632611 5.289583 6.667119 7.264855 8.713832 34 H 3.879135 4.600941 6.241730 6.585041 7.952680 35 H 6.010985 7.081345 9.173808 8.918099 9.959498 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638505 3.393213 40 H 6.936890 6.179000 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049764 5.868280 7.063604 43 H 2.812451 3.524699 5.229463 5.430420 6.752151 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664115 13.857840 12.841120 11.518693 33 H 9.575754 10.926304 11.472354 10.771197 9.400290 34 H 8.948225 10.227464 10.608992 9.791406 8.449731 35 H 11.198917 12.228289 12.148229 11.020631 9.873364 36 H 6.234692 7.305145 7.293879 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291784 4.306134 38 H 1.080120 2.124052 3.375536 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258754 9.408766 9.522633 8.511971 7.226608 43 H 7.750234 9.004307 9.370721 8.570113 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211766 0.000000 33 H 12.891971 4.154575 0.000000 34 H 11.994196 5.009013 3.572629 0.000000 35 H 13.357553 5.625492 7.020646 4.248599 0.000000 36 H 8.610217 6.654036 5.401522 4.512158 5.828829 37 H 6.580222 10.665107 7.289213 6.989733 10.101441 38 H 4.566884 12.443525 9.311964 8.855045 11.466917 39 H 2.665426 14.557963 11.648831 11.033937 13.189370 40 H 2.667060 13.165927 11.391353 10.310417 11.146988 41 H 4.582931 10.755148 8.959041 7.905270 9.018646 42 H 10.845863 4.578994 3.826620 4.525711 6.122096 43 H 10.746834 5.144519 2.779242 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944345 2.472205 42 H 2.671268 7.018272 8.424185 10.335941 8.854370 43 H 3.371640 6.048272 7.698213 9.818838 9.106245 41 42 43 41 H 0.000000 42 H 6.494973 0.000000 43 H 6.738122 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0430129790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0078219479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000072 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3437 1157. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001172 -0.000000224 -0.000000552 2 9 -0.000001770 0.000002789 0.000000633 3 9 0.000000903 -0.000000050 0.000000330 4 8 -0.000001560 0.000000020 -0.000000579 5 1 -0.000001730 0.000000702 -0.000000334 6 7 -0.000002457 -0.000000367 -0.000001192 7 7 -0.000000851 -0.000000629 -0.000000649 8 7 -0.000001310 -0.000000823 -0.000000912 9 7 0.000000652 -0.000000278 0.000000038 10 7 0.000003693 -0.000000756 0.000001075 11 6 -0.000001658 -0.000000315 -0.000000876 12 6 -0.000002129 -0.000000578 -0.000001011 13 6 -0.000000717 -0.000000935 -0.000000616 14 6 -0.000000742 -0.000000020 -0.000000218 15 6 -0.000000496 0.000000748 0.000000146 16 6 -0.000001283 0.000001472 0.000000137 17 6 -0.000001113 0.000002177 0.000000594 18 6 -0.000000211 0.000002087 0.000000970 19 6 0.000000489 0.000001293 0.000000912 20 6 0.000000308 0.000000853 0.000000439 21 6 0.000000036 -0.000000246 -0.000000176 22 6 -0.000000034 -0.000000173 -0.000000108 23 6 -0.000000542 -0.000000359 -0.000000424 24 6 0.000000299 -0.000000408 0.000000079 25 6 0.000001116 -0.000000436 0.000000201 26 6 0.000000865 -0.000000599 0.000000002 27 6 0.000001534 -0.000000611 0.000000300 28 6 0.000002451 -0.000000651 0.000000603 29 6 0.000002628 -0.000000478 0.000000844 30 6 0.000002007 -0.000000452 0.000000566 31 6 0.000003078 -0.000000695 0.000000889 32 1 -0.000001603 -0.000000241 -0.000000764 33 1 -0.000002618 -0.000000672 -0.000001326 34 1 -0.000001939 0.000001457 -0.000000030 35 1 -0.000000159 0.000002720 0.000001245 36 1 0.000000721 -0.000000168 0.000000197 37 1 -0.000000910 -0.000000444 -0.000000534 38 1 0.000000179 -0.000000667 -0.000000268 39 1 0.000001347 -0.000000783 0.000000151 40 1 0.000003361 -0.000000446 0.000001102 41 1 0.000002155 -0.000000292 0.000000690 42 1 0.000000042 -0.000001108 -0.000000538 43 1 -0.000000861 -0.000001414 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000031 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 46 DE= -2.00D-11 DEPred=-1.13D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00352 0.00518 0.00610 0.01005 Eigenvalues --- 0.01169 0.01354 0.01514 0.01620 0.01839 Eigenvalues --- 0.01856 0.01875 0.01947 0.02069 0.02118 Eigenvalues --- 0.02124 0.02159 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02228 0.02252 0.02254 0.02259 Eigenvalues --- 0.02287 0.02364 0.02481 0.02486 0.02502 Eigenvalues --- 0.02667 0.03588 0.04637 0.05160 0.05486 Eigenvalues --- 0.05578 0.06417 0.06499 0.07230 0.07386 Eigenvalues --- 0.07958 0.08351 0.09148 0.11958 0.12737 Eigenvalues --- 0.14449 0.15743 0.15893 0.15965 0.15983 Eigenvalues --- 0.16003 0.16005 0.16013 0.16060 0.16088 Eigenvalues --- 0.16130 0.16620 0.19857 0.21835 0.22100 Eigenvalues --- 0.22884 0.23013 0.23089 0.23664 0.23809 Eigenvalues --- 0.23891 0.24281 0.24577 0.24886 0.25031 Eigenvalues --- 0.25110 0.25652 0.25856 0.25958 0.26459 Eigenvalues --- 0.28529 0.28771 0.32881 0.33861 0.34702 Eigenvalues --- 0.34905 0.35410 0.35530 0.35780 0.35840 Eigenvalues --- 0.35876 0.35917 0.35959 0.36129 0.36314 Eigenvalues --- 0.36385 0.36467 0.36791 0.38377 0.40613 Eigenvalues --- 0.41139 0.41520 0.41985 0.42458 0.42968 Eigenvalues --- 0.43840 0.45425 0.45638 0.46233 0.46705 Eigenvalues --- 0.47050 0.47196 0.47491 0.48456 0.49887 Eigenvalues --- 0.50034 0.52002 0.52226 0.52541 0.53560 Eigenvalues --- 0.53976 0.55011 0.55818 0.56942 0.57862 Eigenvalues --- 0.60552 0.67573 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.67251506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45280 0.54720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 0.00000 2.53312 R14 2.51895 0.00000 -0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 -0.00000 0.00000 -3.13309 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D79 -3.08830 0.00000 0.00004 -0.00000 0.00004 -3.08826 D80 0.05436 0.00000 0.00004 -0.00000 0.00004 0.05440 D81 0.06363 0.00000 0.00004 -0.00000 0.00004 0.06367 D82 -3.07690 0.00000 0.00004 -0.00000 0.00004 -3.07686 D83 -3.13845 -0.00000 -0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 -0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 -0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 -0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 -0.00000 0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.196106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538583 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744817 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217886 5.374848 12.012010 39 1 0 0.573431 6.221113 14.214736 40 1 0 0.611181 10.235627 12.696368 41 1 0 1.258290 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417657 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420688 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757621 4.279877 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021118 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431176 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307799 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728557 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996785 10.104602 10.582921 10.075393 8.996779 39 H 11.060538 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228322 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511978 7.226617 43 H 7.750207 9.004283 9.370710 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855075 11.466959 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310411 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427407196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075496920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000040 0.000022 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3371 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1117 475. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000244 -0.000000556 2 9 -0.000001784 0.000002787 0.000000651 3 9 0.000000964 0.000000008 0.000000381 4 8 -0.000001590 0.000000079 -0.000000584 5 1 -0.000001734 0.000000671 -0.000000350 6 7 -0.000002453 -0.000000376 -0.000001146 7 7 -0.000000903 -0.000000606 -0.000000633 8 7 -0.000001251 -0.000000733 -0.000000845 9 7 0.000000637 -0.000000278 0.000000097 10 7 0.000003673 -0.000000760 0.000001066 11 6 -0.000001647 -0.000000394 -0.000000833 12 6 -0.000002174 -0.000000593 -0.000001138 13 6 -0.000000661 -0.000000912 -0.000000707 14 6 -0.000000703 -0.000000041 -0.000000309 15 6 -0.000000532 0.000000695 0.000000156 16 6 -0.000001241 0.000001439 0.000000215 17 6 -0.000001089 0.000002119 0.000000594 18 6 -0.000000239 0.000002126 0.000000936 19 6 0.000000442 0.000001447 0.000000840 20 6 0.000000272 0.000000709 0.000000458 21 6 0.000000020 -0.000000162 -0.000000072 22 6 -0.000000091 -0.000000221 -0.000000126 23 6 -0.000000550 -0.000000380 -0.000000407 24 6 0.000000394 -0.000000374 -0.000000037 25 6 0.000001082 -0.000000455 0.000000203 26 6 0.000000847 -0.000000606 0.000000059 27 6 0.000001509 -0.000000657 0.000000271 28 6 0.000002424 -0.000000618 0.000000664 29 6 0.000002669 -0.000000491 0.000000822 30 6 0.000002000 -0.000000393 0.000000584 31 6 0.000003125 -0.000000706 0.000000854 32 1 -0.000001611 -0.000000239 -0.000000743 33 1 -0.000002598 -0.000000673 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002715 0.000001264 36 1 0.000000722 -0.000000197 0.000000189 37 1 -0.000000913 -0.000000425 -0.000000559 38 1 0.000000152 -0.000000650 -0.000000256 39 1 0.000001335 -0.000000780 0.000000139 40 1 0.000003373 -0.000000438 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001127 -0.000000530 43 1 -0.000000883 -0.000001425 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 47 DE= 1.91D-11 DEPred=-1.20D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00327 0.00512 0.00614 0.01016 Eigenvalues --- 0.01168 0.01354 0.01521 0.01620 0.01840 Eigenvalues --- 0.01856 0.01878 0.01942 0.02072 0.02118 Eigenvalues --- 0.02124 0.02167 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02227 0.02253 0.02254 0.02260 Eigenvalues --- 0.02288 0.02362 0.02481 0.02488 0.02502 Eigenvalues --- 0.02670 0.03593 0.04646 0.05164 0.05490 Eigenvalues --- 0.05579 0.06413 0.06516 0.07235 0.07420 Eigenvalues --- 0.07962 0.08355 0.09156 0.12011 0.12751 Eigenvalues --- 0.14573 0.15749 0.15902 0.15964 0.15986 Eigenvalues --- 0.16003 0.16005 0.16013 0.16063 0.16091 Eigenvalues --- 0.16132 0.16633 0.19825 0.21866 0.22116 Eigenvalues --- 0.22889 0.23013 0.23096 0.23669 0.23806 Eigenvalues --- 0.23918 0.24308 0.24589 0.24893 0.25031 Eigenvalues --- 0.25112 0.25658 0.25857 0.25982 0.26470 Eigenvalues --- 0.28542 0.28796 0.32900 0.33910 0.34710 Eigenvalues --- 0.34904 0.35409 0.35532 0.35780 0.35841 Eigenvalues --- 0.35876 0.35917 0.35959 0.36134 0.36315 Eigenvalues --- 0.36388 0.36473 0.36800 0.38393 0.40625 Eigenvalues --- 0.41173 0.41506 0.42133 0.42464 0.42969 Eigenvalues --- 0.43871 0.45431 0.45683 0.46235 0.46714 Eigenvalues --- 0.47050 0.47191 0.47498 0.48416 0.49903 Eigenvalues --- 0.50045 0.52124 0.52214 0.52542 0.53557 Eigenvalues --- 0.53966 0.55036 0.55850 0.56958 0.57870 Eigenvalues --- 0.60572 0.67639 1.28863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.47326366D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03071669D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 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0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08829 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.822220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192807 7.364484 1.408837 3 9 0 2.988630 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810233 5.708266 5.017227 6 7 0 4.879506 6.223233 1.535617 7 7 0 4.822752 8.231673 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129076 9.168660 15.927180 11 6 0 4.929748 7.575346 1.428888 12 6 0 4.726999 6.045096 2.832374 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234062 17 6 0 0.555188 8.056932 2.292440 18 6 0 0.538572 9.448494 2.268194 19 6 0 1.343667 10.156654 3.144545 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584517 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796171 5.502945 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084645 6.438177 12.147068 27 6 0 0.722360 6.908533 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744847 9.175776 12.537582 30 6 0 1.106559 8.695422 11.294145 31 6 0 0.175594 8.770777 14.882156 32 1 0 5.055360 8.089326 0.490444 33 1 0 4.634201 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202148 35 1 0 -0.146300 9.934165 1.579249 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217826 5.374843 12.011996 39 1 0 0.573367 6.221110 14.214720 40 1 0 0.611236 10.235633 12.696379 41 1 0 1.258349 9.376610 10.470369 42 1 0 4.713461 8.545393 5.033823 43 1 0 5.020866 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153934 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631692 8 N 5.302517 5.311677 3.618894 2.865077 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630155 11.545486 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361104 24 C 2.557299 8.559279 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853550 8.384120 7.272155 7.203741 27 C 6.038597 12.030129 9.399862 8.609980 8.533376 28 C 6.743146 12.242446 9.258685 9.102423 9.042736 29 C 6.300894 11.314104 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859167 7.001857 6.986985 31 C 8.165207 13.551521 10.503883 10.525428 10.457908 32 H 8.268945 5.376997 5.227160 5.589709 6.057397 33 H 5.025480 5.672013 5.465882 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177871 5.087101 38 H 4.369674 10.880053 8.761952 7.110181 7.027724 39 H 6.720190 12.879634 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394992 5.925353 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636934 12.034573 16 C 4.138499 3.715696 3.435968 5.579971 12.900092 17 C 4.757621 4.279876 4.388760 6.621078 13.697091 18 C 5.457351 4.463563 4.867597 6.861508 13.678156 19 C 5.528346 4.018032 4.466450 6.153795 12.905071 20 C 4.937298 3.327855 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747444 2.370650 9.902289 22 C 6.695430 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986575 4.119275 3.586221 5.785932 13.125072 35 H 6.247531 5.344451 5.863536 7.794847 14.368348 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506589 9.414458 4.059820 5.615680 39 H 13.390388 12.561767 11.559333 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841858 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847221 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188161 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989854 6.140868 7.021114 26 C 11.443660 10.009235 8.100969 7.267672 8.221862 27 C 12.702167 11.329649 9.336453 8.525510 9.416469 28 C 12.948794 11.758388 9.598532 8.809875 9.571105 29 C 11.978224 10.947591 8.687374 7.912677 8.567756 30 C 10.639297 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281899 3.495487 3.790416 2.785412 2.174664 35 H 5.599366 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850329 8.137438 7.309233 8.353953 39 H 13.575327 12.117814 10.211580 9.408161 10.342642 40 H 12.356498 11.480361 9.142517 8.407966 8.942007 41 H 9.923311 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788536 6.641300 24 C 6.545362 7.634422 7.998951 7.393602 6.290128 25 C 7.850296 8.852045 9.098700 8.430205 7.405380 26 C 8.961193 10.000719 10.341777 9.743694 8.708896 27 C 10.185881 11.163480 11.414933 10.771123 9.793498 28 C 10.427594 11.304054 11.386104 10.646314 9.751999 29 C 9.496607 10.307798 10.275079 9.463078 8.612546 30 C 8.173999 9.041149 9.075104 8.282958 7.363496 31 C 11.786416 12.615649 12.637368 11.876723 11.035432 32 H 4.728555 4.847658 5.040745 5.009468 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166440 8.800769 7.666934 38 H 8.996765 10.104576 10.582896 10.075377 8.996770 39 H 11.060519 12.062807 12.374841 11.774151 10.784651 40 H 9.915994 10.629761 10.458102 9.580200 8.822492 41 H 7.515788 8.313513 8.234010 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632610 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585044 7.952684 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430417 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472352 10.771197 9.400289 34 H 8.948231 10.227471 10.608996 9.791407 8.449731 35 H 11.198927 12.228299 12.148235 11.020633 9.873366 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522630 8.511973 7.226610 43 H 7.750226 9.004299 9.370717 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994200 5.009014 3.572627 0.000000 35 H 13.357560 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989737 10.101446 38 H 4.566884 12.443522 9.311957 8.855054 11.466929 39 H 2.665426 14.557961 11.648825 11.033945 13.189383 40 H 2.667060 13.165930 11.391354 10.310417 11.146987 41 H 4.582931 10.755152 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746830 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424176 10.335934 8.854374 43 H 3.371640 6.048269 7.698201 9.818828 9.106248 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428915836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077005546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000029 -0.000016 0.000009 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2876. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3288 3174. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2876. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3287 1769. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001145 -0.000000240 -0.000000575 2 9 -0.000001779 0.000002790 0.000000644 3 9 0.000000906 -0.000000042 0.000000332 4 8 -0.000001580 0.000000055 -0.000000583 5 1 -0.000001728 0.000000690 -0.000000344 6 7 -0.000002453 -0.000000384 -0.000001155 7 7 -0.000000881 -0.000000597 -0.000000646 8 7 -0.000001271 -0.000000772 -0.000000871 9 7 0.000000637 -0.000000285 0.000000096 10 7 0.000003681 -0.000000756 0.000001077 11 6 -0.000001653 -0.000000359 -0.000000842 12 6 -0.000002161 -0.000000602 -0.000001097 13 6 -0.000000679 -0.000000910 -0.000000663 14 6 -0.000000723 -0.000000071 -0.000000258 15 6 -0.000000526 0.000000785 0.000000135 16 6 -0.000001270 0.000001445 0.000000175 17 6 -0.000001099 0.000002126 0.000000597 18 6 -0.000000226 0.000002118 0.000000945 19 6 0.000000493 0.000001342 0.000000907 20 6 0.000000310 0.000000800 0.000000467 21 6 0.000000029 -0.000000194 -0.000000109 22 6 -0.000000063 -0.000000194 -0.000000138 23 6 -0.000000552 -0.000000362 -0.000000390 24 6 0.000000358 -0.000000383 0.000000014 25 6 0.000001097 -0.000000456 0.000000197 26 6 0.000000858 -0.000000597 0.000000028 27 6 0.000001530 -0.000000654 0.000000274 28 6 0.000002436 -0.000000623 0.000000632 29 6 0.000002648 -0.000000484 0.000000820 30 6 0.000001997 -0.000000425 0.000000580 31 6 0.000003102 -0.000000697 0.000000877 32 1 -0.000001607 -0.000000240 -0.000000751 33 1 -0.000002607 -0.000000669 -0.000001336 34 1 -0.000001931 0.000001452 -0.000000044 35 1 -0.000000152 0.000002723 0.000001247 36 1 0.000000723 -0.000000185 0.000000191 37 1 -0.000000913 -0.000000430 -0.000000553 38 1 0.000000167 -0.000000652 -0.000000257 39 1 0.000001344 -0.000000783 0.000000150 40 1 0.000003365 -0.000000442 0.000001102 41 1 0.000002163 -0.000000297 0.000000695 42 1 0.000000033 -0.000001118 -0.000000534 43 1 -0.000000876 -0.000001421 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000016 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 48 DE= -2.64D-11 DEPred=-1.82D-12 R= 1.45D+01 Trust test= 1.45D+01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00347 0.00517 0.00611 0.01008 Eigenvalues --- 0.01169 0.01354 0.01516 0.01620 0.01839 Eigenvalues --- 0.01858 0.01876 0.01945 0.02071 0.02118 Eigenvalues --- 0.02124 0.02163 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02228 0.02253 0.02254 0.02260 Eigenvalues --- 0.02288 0.02364 0.02481 0.02486 0.02502 Eigenvalues --- 0.02671 0.03591 0.04640 0.05157 0.05487 Eigenvalues --- 0.05578 0.06419 0.06504 0.07237 0.07396 Eigenvalues --- 0.07959 0.08351 0.09150 0.11962 0.12740 Eigenvalues --- 0.14468 0.15744 0.15897 0.15965 0.15982 Eigenvalues --- 0.16003 0.16005 0.16012 0.16061 0.16089 Eigenvalues --- 0.16132 0.16630 0.19862 0.21839 0.22104 Eigenvalues --- 0.22883 0.23011 0.23088 0.23668 0.23811 Eigenvalues --- 0.23901 0.24288 0.24590 0.24889 0.25029 Eigenvalues --- 0.25114 0.25657 0.25856 0.25990 0.26484 Eigenvalues --- 0.28540 0.28808 0.32900 0.33859 0.34707 Eigenvalues --- 0.34906 0.35412 0.35531 0.35779 0.35841 Eigenvalues --- 0.35876 0.35918 0.35959 0.36134 0.36316 Eigenvalues --- 0.36392 0.36469 0.36792 0.38388 0.40635 Eigenvalues --- 0.41143 0.41516 0.42026 0.42463 0.42969 Eigenvalues --- 0.43855 0.45431 0.45652 0.46234 0.46714 Eigenvalues --- 0.47051 0.47183 0.47499 0.48369 0.49905 Eigenvalues --- 0.50039 0.52033 0.52225 0.52542 0.53576 Eigenvalues --- 0.53950 0.55015 0.55835 0.56963 0.57872 Eigenvalues --- 0.60568 0.67527 1.28868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.05757135D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.07126558D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000033 0.000004 NO Predicted change in Energy=-5.571887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233337 5.344308 7.762073 2 9 0 -0.192796 7.364508 1.408818 3 9 0 2.988639 10.101256 4.849801 4 8 0 2.753301 5.899695 5.089460 5 1 0 1.810213 5.708274 5.017221 6 7 0 4.879505 6.223221 1.535624 7 7 0 4.822763 8.231661 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929759 7.575332 1.428896 12 6 0 4.726990 6.045085 2.832381 13 6 0 4.435480 7.514591 4.850577 14 6 0 2.939400 7.292769 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346204 3.234052 17 6 0 0.555199 8.056950 2.292427 18 6 0 0.538592 9.448512 2.268182 19 6 0 1.343686 10.156666 3.144539 20 6 0 2.093880 9.443100 4.035543 21 6 0 2.584507 7.821475 6.499729 22 6 0 2.229477 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373471 24 6 0 1.660163 6.848508 9.749190 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084701 6.438180 12.147083 27 6 0 0.722421 6.908535 13.395453 28 6 0 0.550627 8.280951 13.594278 29 6 0 0.744795 9.175770 12.537573 30 6 0 1.106503 8.695417 11.294134 31 6 0 0.175607 8.770772 14.882163 32 1 0 5.055381 8.089312 0.490453 33 1 0 4.634181 5.108350 3.353485 34 1 0 1.258245 6.267568 3.202138 35 1 0 -0.146272 9.934189 1.579233 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648499 4.628801 9.985846 38 1 0 1.217929 5.374851 12.012020 39 1 0 0.573476 6.221115 14.214747 40 1 0 0.611142 10.235623 12.696361 41 1 0 1.258248 9.376602 10.470347 42 1 0 4.713460 8.545381 5.033829 43 1 0 5.020852 6.851108 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200659 5.440433 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618896 2.865076 3.618253 9 N 2.598338 7.657681 4.713121 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681201 11.608721 11 C 7.235834 5.126931 4.674487 4.576512 5.108185 12 C 5.568775 5.288828 4.852255 3.001831 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389683 2.694992 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029032 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300969 26 C 4.663071 10.853590 8.384117 7.272155 7.203753 27 C 6.038596 12.030169 9.399860 8.609980 8.533387 28 C 6.743145 12.242467 9.258687 9.102422 9.042740 29 C 6.300893 11.314103 8.061835 8.380999 8.349511 30 C 4.997514 10.058776 6.859172 7.001856 6.986979 31 C 8.165206 13.551543 10.503885 10.525427 10.457911 32 H 8.268944 5.376996 5.227166 5.589710 6.057400 33 H 5.025473 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435674 1.977879 35 H 8.059594 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623824 5.177872 5.087106 38 H 4.369672 10.880109 8.761946 7.110181 7.027744 39 H 6.720189 12.879687 10.420687 9.387535 9.294461 40 H 7.134681 11.674684 8.199941 9.014103 8.994657 41 H 4.954285 9.394965 5.925362 6.578603 6.595292 42 H 4.882744 6.213414 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435966 5.579979 12.900106 17 C 4.757619 4.279876 4.388758 6.621087 13.697110 18 C 5.457351 4.463564 4.867596 6.861518 13.678177 19 C 5.528346 4.018034 4.466450 6.153802 12.905087 20 C 4.937299 3.327858 3.468025 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453264 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500453 30 C 10.750620 9.497901 8.738880 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986572 4.119274 3.586218 5.785939 13.125085 35 H 6.247530 5.344451 5.863535 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685671 38 H 11.130218 10.506567 9.414431 4.059817 5.615680 39 H 13.390372 12.561750 11.559311 5.803115 3.480517 40 H 12.604775 11.152696 10.534839 4.841860 3.482035 41 H 10.143303 8.746377 8.095662 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937493 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609752 4.707550 5.824913 24 C 8.969159 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443650 10.009219 8.100949 7.267670 8.221874 27 C 12.702158 11.329635 9.336435 8.525508 9.416481 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639305 9.577759 7.348188 6.542541 7.240137 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599366 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516597 5.651035 6.785040 38 H 11.429012 9.850305 8.137407 7.309228 8.353969 39 H 13.575313 12.117794 10.211555 9.408158 10.342658 40 H 12.356511 11.480371 9.142532 8.407970 8.942005 41 H 9.923326 9.026057 6.718907 5.936232 6.510572 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098715 8.430217 7.405386 26 C 8.961218 10.000752 10.341809 9.743716 8.708907 27 C 10.185905 11.163512 11.414965 10.771145 9.793510 28 C 10.427606 11.304072 11.386123 10.646328 9.752007 29 C 9.496607 10.307799 10.275081 9.463081 8.612550 30 C 8.173996 9.041145 9.075102 8.282959 7.363498 31 C 11.786429 12.615668 12.637388 11.876739 11.035441 32 H 4.728556 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287616 8.493304 9.166452 8.800777 7.666938 38 H 8.996798 10.104620 10.582938 10.075405 8.996784 39 H 11.060550 12.062850 12.374883 11.774179 10.784666 40 H 9.915986 10.629750 10.458093 9.580196 8.822493 41 H 7.515771 8.313491 8.233990 7.367718 6.489177 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600948 6.241742 6.585053 7.952694 35 H 6.010989 7.081355 9.173826 8.918118 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868272 7.063596 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518703 33 H 9.575731 10.926283 11.472343 10.771197 9.400291 34 H 8.948255 10.227494 10.609007 9.791405 8.449727 35 H 11.198965 12.228339 12.148258 11.020636 9.873363 36 H 6.234688 7.305143 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258726 9.408741 9.522625 8.511983 7.226622 43 H 7.750195 9.004271 9.370706 8.570120 7.244700 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009014 3.572622 0.000000 35 H 13.357585 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665105 7.289203 6.989746 10.101459 38 H 4.566884 12.443506 9.311930 8.855089 11.466981 39 H 2.665426 14.557949 11.648802 11.033977 13.189434 40 H 2.667060 13.165944 11.391361 10.310406 11.146976 41 H 4.582931 10.755167 8.959053 7.905249 9.018619 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424140 10.335905 8.854395 43 H 3.371639 6.048259 7.698153 9.818789 9.106267 41 42 43 41 H 0.000000 42 H 6.495009 0.000000 43 H 6.738156 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426593205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074682928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000049 0.000027 -0.000015 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2002 764. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001134 -0.000000253 -0.000000552 2 9 -0.000001788 0.000002783 0.000000646 3 9 0.000000952 -0.000000007 0.000000376 4 8 -0.000001593 0.000000086 -0.000000592 5 1 -0.000001734 0.000000666 -0.000000344 6 7 -0.000002453 -0.000000378 -0.000001151 7 7 -0.000000908 -0.000000590 -0.000000636 8 7 -0.000001252 -0.000000729 -0.000000853 9 7 0.000000631 -0.000000292 0.000000117 10 7 0.000003674 -0.000000762 0.000001055 11 6 -0.000001644 -0.000000408 -0.000000818 12 6 -0.000002174 -0.000000595 -0.000001146 13 6 -0.000000667 -0.000000905 -0.000000701 14 6 -0.000000692 -0.000000054 -0.000000330 15 6 -0.000000525 0.000000693 0.000000176 16 6 -0.000001233 0.000001435 0.000000222 17 6 -0.000001090 0.000002105 0.000000593 18 6 -0.000000253 0.000002109 0.000000924 19 6 0.000000449 0.000001509 0.000000842 20 6 0.000000290 0.000000691 0.000000483 21 6 0.000000020 -0.000000132 -0.000000068 22 6 -0.000000109 -0.000000234 -0.000000118 23 6 -0.000000536 -0.000000371 -0.000000417 24 6 0.000000413 -0.000000362 -0.000000035 25 6 0.000001073 -0.000000458 0.000000190 26 6 0.000000851 -0.000000597 0.000000046 27 6 0.000001508 -0.000000695 0.000000260 28 6 0.000002429 -0.000000618 0.000000648 29 6 0.000002683 -0.000000475 0.000000796 30 6 0.000001999 -0.000000406 0.000000579 31 6 0.000003113 -0.000000690 0.000000911 32 1 -0.000001613 -0.000000240 -0.000000741 33 1 -0.000002598 -0.000000672 -0.000001339 34 1 -0.000001929 0.000001456 -0.000000053 35 1 -0.000000143 0.000002719 0.000001261 36 1 0.000000718 -0.000000198 0.000000188 37 1 -0.000000912 -0.000000422 -0.000000576 38 1 0.000000140 -0.000000641 -0.000000244 39 1 0.000001333 -0.000000782 0.000000145 40 1 0.000003373 -0.000000432 0.000001107 41 1 0.000002179 -0.000000300 0.000000711 42 1 0.000000035 -0.000001128 -0.000000531 43 1 -0.000000882 -0.000001428 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001155 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 0.000000014 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 49 DE= 5.91D-12 DEPred=-5.57D-12 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00331 0.00513 0.00613 0.01013 Eigenvalues --- 0.01169 0.01353 0.01520 0.01620 0.01840 Eigenvalues --- 0.01858 0.01877 0.01942 0.02072 0.02118 Eigenvalues --- 0.02124 0.02166 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02228 0.02253 0.02254 0.02260 Eigenvalues --- 0.02288 0.02363 0.02481 0.02488 0.02502 Eigenvalues --- 0.02673 0.03595 0.04647 0.05160 0.05490 Eigenvalues --- 0.05579 0.06415 0.06512 0.07241 0.07415 Eigenvalues --- 0.07963 0.08355 0.09154 0.12010 0.12752 Eigenvalues --- 0.14544 0.15747 0.15902 0.15963 0.15985 Eigenvalues --- 0.16003 0.16005 0.16013 0.16062 0.16092 Eigenvalues --- 0.16132 0.16639 0.19837 0.21851 0.22111 Eigenvalues --- 0.22882 0.23011 0.23095 0.23669 0.23810 Eigenvalues --- 0.23914 0.24305 0.24595 0.24895 0.25030 Eigenvalues --- 0.25112 0.25665 0.25857 0.26011 0.26495 Eigenvalues --- 0.28551 0.28829 0.32910 0.33909 0.34715 Eigenvalues --- 0.34905 0.35411 0.35532 0.35780 0.35841 Eigenvalues --- 0.35876 0.35917 0.35959 0.36138 0.36317 Eigenvalues --- 0.36395 0.36474 0.36795 0.38384 0.40643 Eigenvalues --- 0.41160 0.41505 0.42112 0.42471 0.42969 Eigenvalues --- 0.43869 0.45433 0.45674 0.46237 0.46718 Eigenvalues --- 0.47049 0.47175 0.47504 0.48323 0.49914 Eigenvalues --- 0.50055 0.52118 0.52217 0.52545 0.53581 Eigenvalues --- 0.53938 0.55023 0.55864 0.56979 0.57887 Eigenvalues --- 0.60581 0.67579 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.44670853D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00535877D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 -0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 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D45 0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 -0.00000 0.00000 -0.00005 -0.00005 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000034 0.000004 NO Predicted change in Energy=-5.720455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344307 7.762077 2 9 0 -0.192808 7.364484 1.408838 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753321 5.899694 5.089463 5 1 0 1.810234 5.708266 5.017227 6 7 0 4.879505 6.223234 1.535616 7 7 0 4.822751 8.231674 2.565755 8 7 0 4.702747 7.230427 3.465408 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129077 9.168660 15.927180 11 6 0 4.929747 7.575346 1.428887 12 6 0 4.726999 6.045097 2.832374 13 6 0 4.435488 7.514601 4.850571 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234063 17 6 0 0.555188 8.056932 2.292441 18 6 0 0.538571 9.448493 2.268195 19 6 0 1.343666 10.156653 3.144546 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584518 7.821475 6.499730 22 6 0 2.229491 7.105357 7.620685 23 6 0 1.796172 5.502945 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084643 6.438177 12.147068 27 6 0 0.722357 6.908533 13.395436 28 6 0 0.550619 8.280954 13.594273 29 6 0 0.744848 9.175776 12.537582 30 6 0 1.106561 8.695422 11.294146 31 6 0 0.175593 8.770777 14.882155 32 1 0 5.055358 8.089326 0.490444 33 1 0 4.634202 5.108362 3.353479 34 1 0 1.258251 6.267555 3.202149 35 1 0 -0.146301 9.934165 1.579250 36 1 0 2.592011 8.895555 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217822 5.374843 12.011995 39 1 0 0.573363 6.221109 14.214718 40 1 0 0.611239 10.235634 12.696380 41 1 0 1.258353 9.376610 10.470370 42 1 0 4.713462 8.545393 5.033823 43 1 0 5.020867 6.851122 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153933 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631691 8 N 5.302517 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657670 4.713121 4.189885 4.254700 10 N 9.320713 14.630153 11.545485 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246930 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331785 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417647 6.559730 4.407526 4.361104 24 C 2.557299 8.559278 6.029032 4.879373 4.869717 25 C 3.983313 9.786908 7.035961 6.335607 6.300965 26 C 4.663072 10.853548 8.384120 7.272155 7.203740 27 C 6.038598 12.030127 9.399862 8.609980 8.533375 28 C 6.743147 12.242444 9.258685 9.102423 9.042736 29 C 6.300894 11.314103 8.061830 8.381000 8.349515 30 C 4.997515 10.058780 6.859167 7.001857 6.986985 31 C 8.165207 13.551519 10.503883 10.525428 10.457907 32 H 8.268945 5.376996 5.227159 5.589708 6.057396 33 H 5.025480 5.672013 5.465882 2.679097 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189101 7.623824 5.177871 5.087101 38 H 4.369674 10.880050 8.761953 7.110181 7.027723 39 H 6.720190 12.879631 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199932 9.014104 8.994666 41 H 4.954286 9.394992 5.925352 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902831 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670153 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715695 3.435968 5.579971 12.900091 17 C 4.757621 4.279875 4.388760 6.621077 13.697089 18 C 5.457351 4.463562 4.867597 6.861508 13.678155 19 C 5.528345 4.018031 4.466450 6.153795 12.905070 20 C 4.937297 3.327854 3.468024 5.039965 12.100734 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807173 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353275 2.431061 5.370234 26 C 11.271650 10.439906 9.438726 3.704821 4.818496 27 C 12.585978 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602239 14.045384 34 H 3.986574 4.119274 3.586221 5.785932 13.125071 35 H 6.247530 5.344450 5.863536 7.794846 14.368346 36 H 6.181733 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130238 10.506590 9.414459 4.059820 5.615680 39 H 13.390388 12.561768 11.559334 5.803117 3.480517 40 H 12.604764 11.152679 10.534825 4.841857 3.482036 41 H 10.143291 8.746356 8.095643 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937499 43 H 4.000112 3.234047 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188161 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443661 10.009236 8.100970 7.267672 8.221861 27 C 12.702167 11.329650 9.336454 8.525510 9.416468 28 C 12.948794 11.758388 9.598533 8.809875 9.571104 29 C 11.978224 10.947591 8.687374 7.912676 8.567755 30 C 10.639297 9.577754 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281898 3.495487 3.790416 2.785412 2.174664 35 H 5.599365 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785034 38 H 11.429032 9.850331 8.137440 7.309234 8.353952 39 H 13.575327 12.117815 10.211581 9.408161 10.342641 40 H 12.356497 11.480361 9.142516 8.407965 8.942006 41 H 9.923310 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489163 4.282129 23 C 6.431169 7.629148 8.223982 7.788536 6.641300 24 C 6.545361 7.634421 7.998950 7.393601 6.290128 25 C 7.850295 8.852044 9.098699 8.430205 7.405379 26 C 8.961192 10.000718 10.341776 9.743693 8.708895 27 C 10.185880 11.163479 11.414931 10.771122 9.793497 28 C 10.427593 11.304053 11.386103 10.646313 9.751998 29 C 9.496607 10.307798 10.275078 9.463077 8.612546 30 C 8.173998 9.041148 9.075104 8.282958 7.363496 31 C 11.786415 12.615648 12.637367 11.876722 11.035431 32 H 4.728554 4.847657 5.040744 5.009466 4.813610 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287606 8.493291 9.166440 8.800769 7.666933 38 H 8.996763 10.104574 10.582894 10.075376 8.996770 39 H 11.060518 12.062805 12.374839 11.774149 10.784650 40 H 9.915994 10.629761 10.458102 9.580199 8.822492 41 H 7.515788 8.313513 8.234010 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632611 5.289581 6.667116 7.264853 8.713830 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010986 7.081347 9.173812 8.918102 9.959502 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049763 5.868278 7.063603 43 H 2.812450 3.524698 5.229460 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424563 13.664113 13.857841 12.841122 11.518695 33 H 9.575750 10.926301 11.472352 10.771197 9.400289 34 H 8.948230 10.227469 10.608995 9.791407 8.449731 35 H 11.198925 12.228298 12.148234 11.020632 9.873365 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408762 9.522631 8.511973 7.226609 43 H 7.750227 9.004301 9.370718 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891969 4.154575 0.000000 34 H 11.994199 5.009013 3.572628 0.000000 35 H 13.357559 5.625494 7.020646 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289211 6.989736 10.101445 38 H 4.566884 12.443522 9.311958 8.855052 11.466927 39 H 2.665426 14.557961 11.648826 11.033944 13.189380 40 H 2.667060 13.165929 11.391354 10.310416 11.146987 41 H 4.582931 10.755151 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746831 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424178 10.335935 8.854373 43 H 3.371640 6.048269 7.698203 9.818830 9.106248 41 42 43 41 H 0.000000 42 H 6.494978 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429309477 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077399178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000051 -0.000028 0.000016 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2879. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2897 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2879. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2898 847. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001156 -0.000000234 -0.000000560 2 9 -0.000001775 0.000002790 0.000000641 3 9 0.000000911 -0.000000040 0.000000336 4 8 -0.000001572 0.000000040 -0.000000580 5 1 -0.000001729 0.000000693 -0.000000341 6 7 -0.000002455 -0.000000375 -0.000001170 7 7 -0.000000870 -0.000000616 -0.000000647 8 7 -0.000001287 -0.000000793 -0.000000885 9 7 0.000000645 -0.000000279 0.000000066 10 7 0.000003686 -0.000000757 0.000001076 11 6 -0.000001654 -0.000000339 -0.000000860 12 6 -0.000002148 -0.000000589 -0.000001061 13 6 -0.000000694 -0.000000925 -0.000000646 14 6 -0.000000726 -0.000000041 -0.000000249 15 6 -0.000000516 0.000000755 0.000000139 16 6 -0.000001273 0.000001459 0.000000162 17 6 -0.000001104 0.000002151 0.000000595 18 6 -0.000000218 0.000002107 0.000000958 19 6 0.000000484 0.000001323 0.000000901 20 6 0.000000304 0.000000819 0.000000451 21 6 0.000000030 -0.000000215 -0.000000133 22 6 -0.000000052 -0.000000186 -0.000000124 23 6 -0.000000551 -0.000000361 -0.000000407 24 6 0.000000333 -0.000000398 0.000000039 25 6 0.000001105 -0.000000447 0.000000201 26 6 0.000000862 -0.000000598 0.000000019 27 6 0.000001530 -0.000000632 0.000000288 28 6 0.000002441 -0.000000636 0.000000623 29 6 0.000002639 -0.000000482 0.000000833 30 6 0.000002001 -0.000000433 0.000000575 31 6 0.000003095 -0.000000699 0.000000875 32 1 -0.000001605 -0.000000240 -0.000000756 33 1 -0.000002611 -0.000000671 -0.000001331 34 1 -0.000001934 0.000001456 -0.000000037 35 1 -0.000000152 0.000002720 0.000001249 36 1 0.000000722 -0.000000178 0.000000194 37 1 -0.000000911 -0.000000437 -0.000000543 38 1 0.000000172 -0.000000661 -0.000000263 39 1 0.000001345 -0.000000782 0.000000148 40 1 0.000003363 -0.000000445 0.000001102 41 1 0.000002159 -0.000000295 0.000000693 42 1 0.000000037 -0.000001115 -0.000000536 43 1 -0.000000870 -0.000001417 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000021 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 50 DE= -1.77D-11 DEPred=-5.72D-12 R= 3.10D+00 Trust test= 3.10D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00092 0.00349 0.00517 0.00610 0.01004 Eigenvalues --- 0.01169 0.01353 0.01516 0.01620 0.01839 Eigenvalues --- 0.01856 0.01875 0.01948 0.02070 0.02118 Eigenvalues --- 0.02124 0.02160 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02228 0.02254 0.02255 0.02260 Eigenvalues --- 0.02288 0.02365 0.02481 0.02486 0.02503 Eigenvalues --- 0.02674 0.03593 0.04642 0.05155 0.05487 Eigenvalues --- 0.05578 0.06422 0.06506 0.07241 0.07393 Eigenvalues --- 0.07960 0.08352 0.09147 0.11967 0.12741 Eigenvalues --- 0.14448 0.15745 0.15895 0.15964 0.15982 Eigenvalues --- 0.16003 0.16005 0.16013 0.16061 0.16089 Eigenvalues --- 0.16132 0.16639 0.19862 0.21812 0.22097 Eigenvalues --- 0.22877 0.23011 0.23091 0.23669 0.23812 Eigenvalues --- 0.23897 0.24289 0.24598 0.24889 0.25028 Eigenvalues --- 0.25115 0.25662 0.25857 0.26018 0.26510 Eigenvalues --- 0.28551 0.28837 0.32904 0.33871 0.34709 Eigenvalues --- 0.34905 0.35412 0.35532 0.35779 0.35841 Eigenvalues --- 0.35876 0.35918 0.35959 0.36138 0.36318 Eigenvalues --- 0.36399 0.36471 0.36792 0.38374 0.40642 Eigenvalues --- 0.41144 0.41511 0.42019 0.42474 0.42969 Eigenvalues --- 0.43852 0.45430 0.45647 0.46236 0.46717 Eigenvalues --- 0.47046 0.47170 0.47507 0.48277 0.49920 Eigenvalues --- 0.50051 0.52039 0.52222 0.52545 0.53589 Eigenvalues --- 0.53927 0.55004 0.55858 0.56984 0.57894 Eigenvalues --- 0.60581 0.67500 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.82218851D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21857799D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 -0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94792 D33 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05172 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00007 0.00007 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000042 0.000004 NO Predicted change in Energy=-9.274012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344308 7.762072 2 9 0 -0.192793 7.364514 1.408815 3 9 0 2.988642 10.101256 4.849802 4 8 0 2.753298 5.899695 5.089459 5 1 0 1.810208 5.708275 5.017220 6 7 0 4.879504 6.223218 1.535625 7 7 0 4.822765 8.231658 2.565765 8 7 0 4.702744 7.230412 3.465417 9 7 0 1.899190 7.717135 8.766761 10 7 0 -0.129055 9.168653 15.927191 11 6 0 4.929761 7.575329 1.428897 12 6 0 4.726988 6.045082 2.832382 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057336 4.144989 16 6 0 1.276532 7.346207 3.234051 17 6 0 0.555201 8.056955 2.292425 18 6 0 0.538597 9.448516 2.268180 19 6 0 1.343691 10.156668 3.144538 20 6 0 2.093882 9.443101 4.035542 21 6 0 2.584505 7.821475 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084715 6.438181 12.147086 27 6 0 0.722435 6.908535 13.395457 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744783 9.175768 12.537570 30 6 0 1.106490 8.695416 11.294132 31 6 0 0.175609 8.770772 14.882164 32 1 0 5.055384 8.089309 0.490455 33 1 0 4.634177 5.108347 3.353486 34 1 0 1.258244 6.267571 3.202135 35 1 0 -0.146266 9.934194 1.579230 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648493 4.628802 9.985845 38 1 0 1.217953 5.374853 12.012026 39 1 0 0.573501 6.221116 14.214754 40 1 0 0.611120 10.235621 12.696356 41 1 0 1.258224 9.376600 10.470342 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020849 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801022 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200658 5.440433 4.153933 4.669823 7 N 6.484101 5.219798 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618897 2.865076 3.618253 9 N 2.598338 7.657683 4.713120 4.189885 4.254703 10 N 9.320711 14.630182 11.545489 11.681201 11.608722 11 C 7.235834 5.126930 4.674488 4.576512 5.108185 12 C 5.568775 5.288827 4.852255 3.001831 3.659858 13 C 4.246924 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479379 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063958 2.369917 3.618503 5.045656 4.812860 19 C 6.728440 3.629001 2.369992 4.887896 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843059 2.389683 2.694992 22 C 1.766721 6.672469 4.150845 2.852210 2.984232 23 C 1.677169 8.417664 6.559729 4.407526 4.361109 24 C 2.557299 8.559296 6.029031 4.879372 4.869721 25 C 3.983313 9.786930 7.035961 6.335607 6.300970 26 C 4.663071 10.853598 8.384116 7.272155 7.203756 27 C 6.038596 12.030177 9.399860 8.609980 8.533390 28 C 6.743145 12.242470 9.258687 9.102422 9.042740 29 C 6.300893 11.314101 8.061836 8.380999 8.349510 30 C 4.997514 10.058773 6.859173 7.001856 6.986977 31 C 8.165206 13.551547 10.503886 10.525427 10.457912 32 H 8.268944 5.376995 5.227167 5.589710 6.057399 33 H 5.025472 5.672008 5.465884 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435674 1.977879 35 H 8.059596 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623824 5.177872 5.087107 38 H 4.369672 10.880121 8.761944 7.110181 7.027749 39 H 6.720189 12.879699 10.420686 9.387535 9.294465 40 H 7.134681 11.674679 8.199943 9.014103 8.994654 41 H 4.954285 9.394957 5.925364 6.578602 6.595289 42 H 4.882743 6.213413 2.330155 3.293170 4.059347 43 H 3.902822 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520258 14.280273 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636940 12.034583 16 C 4.138497 3.715695 3.435966 5.579980 12.900108 17 C 4.757619 4.279875 4.388757 6.621089 13.697114 18 C 5.457350 4.463563 4.867595 6.861520 13.678182 19 C 5.528346 4.018034 4.466450 6.153804 12.905091 20 C 4.937299 3.327858 3.468025 5.039970 12.100747 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837244 1.340469 8.877946 23 C 8.453264 7.934173 6.807166 2.298117 7.752102 24 C 8.844082 7.969740 6.992064 1.332971 6.837549 25 C 10.264085 9.270736 8.353269 2.431061 5.370234 26 C 11.271635 10.439890 9.438705 3.704820 4.818496 27 C 12.585964 11.655282 10.702904 4.843904 3.498978 28 C 12.976308 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378691 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319811 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986571 4.119273 3.586218 5.785940 13.125087 35 H 6.247529 5.344450 5.863534 7.794860 14.368379 36 H 6.181735 4.673869 4.143966 2.545962 9.701691 37 H 9.186284 8.838222 7.655900 3.329687 7.685670 38 H 11.130214 10.506562 9.414425 4.059816 5.615680 39 H 13.390369 12.561746 11.559307 5.803115 3.480517 40 H 12.604777 11.152699 10.534843 4.841861 3.482035 41 H 10.143306 8.746381 8.095667 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612349 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426261 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424749 22 C 6.771309 5.503597 3.564745 2.556191 3.607865 23 C 8.788089 7.188153 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325550 9.034229 6.989847 6.140868 7.021121 26 C 11.443647 10.009216 8.100945 7.267669 8.221877 27 C 12.702156 11.329632 9.336431 8.525508 9.416484 28 C 12.948792 11.758381 9.598525 8.809876 9.571114 29 C 11.978233 10.947595 8.687382 7.912680 8.567757 30 C 10.639307 9.577760 7.348191 6.542541 7.240137 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281897 3.495483 3.790414 2.785412 2.174664 35 H 5.599365 6.359574 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626531 7.915492 6.516596 5.651035 6.785041 38 H 11.429008 9.850299 8.137400 7.309227 8.353973 39 H 13.575309 12.117790 10.211549 9.408158 10.342661 40 H 12.356514 11.480374 9.142537 8.407971 8.942004 41 H 9.923330 9.026061 6.718912 5.936233 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844045 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665603 6.082659 5.489169 4.282133 23 C 6.431180 7.629162 8.223996 7.788546 6.641305 24 C 6.545373 7.634436 7.998965 7.393612 6.290134 25 C 7.850308 8.852062 9.098717 8.430219 7.405387 26 C 8.961223 10.000758 10.341816 9.743721 8.708910 27 C 10.185910 11.163519 11.414972 10.771150 9.793513 28 C 10.427609 11.304075 11.386126 10.646331 9.752009 29 C 9.496606 10.307798 10.275080 9.463082 8.612550 30 C 8.173994 9.041144 9.075101 8.282958 7.363497 31 C 11.786431 12.615671 12.637392 11.876742 11.035443 32 H 4.728556 4.847658 5.040746 5.009471 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854926 4.842635 3.901277 2.687328 37 H 7.287618 8.493306 9.166454 8.800778 7.666939 38 H 8.996806 10.104630 10.582948 10.075411 8.996787 39 H 11.060557 12.062859 12.374892 11.774185 10.784669 40 H 9.915983 10.629746 10.458090 9.580194 8.822492 41 H 7.515766 8.313485 8.233984 7.367714 6.489175 42 H 4.060750 5.004496 5.088611 4.185813 2.943582 43 H 4.396090 5.619593 6.097229 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012267 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250609 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667106 7.264843 8.713820 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010990 7.081356 9.173828 8.918120 9.959525 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684277 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524691 5.229447 5.430405 6.752134 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424552 13.664105 13.857842 12.841132 11.518705 33 H 9.575727 10.926280 11.472342 10.771198 9.400292 34 H 8.948261 10.227499 10.609009 9.791404 8.449726 35 H 11.198973 12.228347 12.148263 11.020635 9.873362 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204785 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385281 2.139483 1.079659 42 H 8.258721 9.408737 9.522624 8.511986 7.226625 43 H 7.750188 9.004265 9.370704 8.570122 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994214 5.009013 3.572622 0.000000 35 H 13.357590 5.625495 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828832 37 H 6.580216 10.665105 7.289202 6.989748 10.101462 38 H 4.566885 12.443502 9.311924 8.855097 11.466992 39 H 2.665426 14.557947 11.648798 11.033984 13.189445 40 H 2.667060 13.165948 11.391363 10.310403 11.146972 41 H 4.582931 10.755171 8.959056 7.905244 9.018612 42 H 10.845855 4.578993 3.826620 4.525708 6.122092 43 H 10.746816 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424132 10.335899 8.854401 43 H 3.371639 6.048258 7.698142 9.818781 9.106272 41 42 43 41 H 0.000000 42 H 6.495016 0.000000 43 H 6.738164 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356118 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426293542 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074383262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000063 0.000035 -0.000019 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 45. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1894 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 45. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2877 225. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001141 -0.000000253 -0.000000544 2 9 -0.000001787 0.000002780 0.000000643 3 9 0.000000959 -0.000000006 0.000000384 4 8 -0.000001595 0.000000076 -0.000000600 5 1 -0.000001733 0.000000665 -0.000000339 6 7 -0.000002454 -0.000000373 -0.000001163 7 7 -0.000000905 -0.000000594 -0.000000634 8 7 -0.000001261 -0.000000735 -0.000000868 9 7 0.000000633 -0.000000293 0.000000107 10 7 0.000003675 -0.000000762 0.000001052 11 6 -0.000001644 -0.000000405 -0.000000820 12 6 -0.000002166 -0.000000588 -0.000001128 13 6 -0.000000678 -0.000000908 -0.000000695 14 6 -0.000000693 -0.000000029 -0.000000332 15 6 -0.000000508 0.000000662 0.000000196 16 6 -0.000001229 0.000001443 0.000000217 17 6 -0.000001094 0.000002110 0.000000590 18 6 -0.000000256 0.000002098 0.000000925 19 6 0.000000445 0.000001532 0.000000839 20 6 0.000000286 0.000000686 0.000000476 21 6 0.000000020 -0.000000132 -0.000000082 22 6 -0.000000114 -0.000000237 -0.000000099 23 6 -0.000000519 -0.000000372 -0.000000437 24 6 0.000000417 -0.000000362 -0.000000020 25 6 0.000001065 -0.000000450 0.000000183 26 6 0.000000851 -0.000000601 0.000000042 27 6 0.000001500 -0.000000693 0.000000265 28 6 0.000002433 -0.000000624 0.000000644 29 6 0.000002688 -0.000000469 0.000000798 30 6 0.000002002 -0.000000414 0.000000573 31 6 0.000003109 -0.000000690 0.000000920 32 1 -0.000001614 -0.000000241 -0.000000742 33 1 -0.000002600 -0.000000672 -0.000001337 34 1 -0.000001930 0.000001454 -0.000000048 35 1 -0.000000146 0.000002718 0.000001261 36 1 0.000000714 -0.000000196 0.000000189 37 1 -0.000000914 -0.000000422 -0.000000581 38 1 0.000000135 -0.000000639 -0.000000242 39 1 0.000001331 -0.000000783 0.000000144 40 1 0.000003375 -0.000000431 0.000001107 41 1 0.000002183 -0.000000299 0.000000713 42 1 0.000000039 -0.000001125 -0.000000531 43 1 -0.000000879 -0.000001427 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000019 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 51 DE= 6.05D-11 DEPred=-9.27D-12 R=-6.52D+00 Trust test=-6.52D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00328 0.00513 0.00614 0.01012 Eigenvalues --- 0.01169 0.01353 0.01520 0.01620 0.01840 Eigenvalues --- 0.01859 0.01877 0.01942 0.02074 0.02118 Eigenvalues --- 0.02124 0.02166 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02228 0.02254 0.02256 0.02261 Eigenvalues --- 0.02288 0.02364 0.02481 0.02488 0.02503 Eigenvalues --- 0.02677 0.03597 0.04647 0.05157 0.05490 Eigenvalues --- 0.05579 0.06417 0.06516 0.07245 0.07419 Eigenvalues --- 0.07963 0.08355 0.09152 0.12015 0.12754 Eigenvalues --- 0.14551 0.15748 0.15903 0.15962 0.15985 Eigenvalues --- 0.16003 0.16005 0.16013 0.16063 0.16093 Eigenvalues --- 0.16133 0.16649 0.19838 0.21842 0.22110 Eigenvalues --- 0.22876 0.23010 0.23097 0.23672 0.23812 Eigenvalues --- 0.23915 0.24309 0.24604 0.24897 0.25029 Eigenvalues --- 0.25114 0.25670 0.25858 0.26038 0.26520 Eigenvalues --- 0.28562 0.28859 0.32918 0.33910 0.34718 Eigenvalues --- 0.34904 0.35410 0.35534 0.35780 0.35841 Eigenvalues --- 0.35876 0.35918 0.35959 0.36143 0.36318 Eigenvalues --- 0.36402 0.36476 0.36794 0.38375 0.40653 Eigenvalues --- 0.41167 0.41501 0.42127 0.42480 0.42969 Eigenvalues --- 0.43874 0.45432 0.45674 0.46238 0.46721 Eigenvalues --- 0.47044 0.47163 0.47511 0.48236 0.49928 Eigenvalues --- 0.50068 0.52141 0.52215 0.52546 0.53593 Eigenvalues --- 0.53916 0.55016 0.55889 0.57002 0.57903 Eigenvalues --- 0.60592 0.67527 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.86912341D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06753354D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 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A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94792 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99363 D34 1.18706 -0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09616 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 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0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00008 -0.00008 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.131968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233364 5.344307 7.762078 2 9 0 -0.192810 7.364479 1.408843 3 9 0 2.988630 10.101256 4.849797 4 8 0 2.753325 5.899694 5.089464 5 1 0 1.810238 5.708265 5.017228 6 7 0 4.879504 6.223236 1.535614 7 7 0 4.822748 8.231676 2.565753 8 7 0 4.702748 7.230429 3.465407 9 7 0 1.899202 7.717133 8.766762 10 7 0 -0.129082 9.168661 15.927178 11 6 0 4.929743 7.575349 1.428885 12 6 0 4.727001 6.045099 2.832372 13 6 0 4.435490 7.514603 4.850570 14 6 0 2.939413 7.292769 5.172215 15 6 0 2.056325 8.057327 4.144995 16 6 0 1.276531 7.346188 3.234066 17 6 0 0.555186 8.056928 2.292445 18 6 0 0.538568 9.448490 2.268198 19 6 0 1.343663 10.156651 3.144547 20 6 0 2.093869 9.443092 4.035546 21 6 0 2.584521 7.821475 6.499731 22 6 0 2.229494 7.105356 7.620685 23 6 0 1.796175 5.502945 9.373474 24 6 0 1.660174 6.848507 9.749190 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084632 6.438176 12.147065 27 6 0 0.722345 6.908532 13.395433 28 6 0 0.550617 8.280955 13.594272 29 6 0 0.744858 9.175777 12.537583 30 6 0 1.106571 8.695423 11.294147 31 6 0 0.175590 8.770778 14.882154 32 1 0 5.055352 8.089329 0.490441 33 1 0 4.634206 5.108364 3.353477 34 1 0 1.258252 6.267552 3.202152 35 1 0 -0.146306 9.934160 1.579254 36 1 0 2.592013 8.895555 6.618912 37 1 0 1.648525 4.628799 9.985849 38 1 0 1.217803 5.374842 12.011991 39 1 0 0.573343 6.221109 14.214713 40 1 0 0.611256 10.235636 12.696383 41 1 0 1.258371 9.376611 10.470373 42 1 0 4.713463 8.545395 5.033821 43 1 0 5.020870 6.851124 5.483610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094435 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214965 0.000000 5 H 2.801017 4.446988 4.551375 0.965027 0.000000 6 N 6.822274 5.200662 5.440428 4.153933 4.669821 7 N 6.484104 5.219799 3.475079 4.011205 4.631690 8 N 5.302518 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657667 4.713121 4.189885 4.254700 10 N 9.320713 14.630147 11.545485 11.681201 11.608717 11 C 7.235837 5.126931 4.674480 4.576510 5.108182 12 C 5.568782 5.288832 4.852252 3.001833 3.659858 13 C 4.246931 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524942 3.609041 2.354482 2.456260 2.517825 16 C 5.042415 2.343233 3.623847 2.777727 2.479376 17 C 6.331783 1.348976 4.079336 4.160384 3.809964 18 C 7.063948 2.369917 3.618503 5.045656 4.812858 19 C 6.728433 3.629001 2.369992 4.887896 4.848997 20 C 5.541347 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672458 4.150846 2.852210 2.984230 23 C 1.677169 8.417643 6.559730 4.407526 4.361104 24 C 2.557299 8.559275 6.029032 4.879373 4.869716 25 C 3.983314 9.786904 7.035961 6.335607 6.300965 26 C 4.663073 10.853540 8.384121 7.272155 7.203738 27 C 6.038598 12.030118 9.399863 8.609980 8.533373 28 C 6.743147 12.242439 9.258685 9.102423 9.042735 29 C 6.300894 11.314102 8.061829 8.381000 8.349516 30 C 4.997515 10.058780 6.859166 7.001857 6.986986 31 C 8.165208 13.551513 10.503882 10.525427 10.457907 32 H 8.268945 5.376995 5.227157 5.589708 6.057395 33 H 5.025482 5.672014 5.465882 2.679098 3.332078 34 H 4.753540 2.554367 4.517325 2.435674 1.977876 35 H 8.059584 2.575745 4.533453 6.083285 5.788430 36 H 3.747908 6.102808 2.177335 3.367554 3.651765 37 H 2.408142 9.189097 7.623824 5.177871 5.087100 38 H 4.369675 10.880039 8.761954 7.110181 7.027720 39 H 6.720190 12.879620 10.420691 9.387535 9.294442 40 H 7.134682 11.674700 8.199931 9.014104 8.994668 41 H 4.954286 9.394996 5.925351 6.578604 6.595310 42 H 4.882749 6.213417 2.330154 3.293170 4.059347 43 H 3.902833 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520263 14.280274 13.505520 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783003 14.311258 13 C 3.585207 2.425809 1.439048 4.670154 12.093902 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259472 3.190220 2.854673 4.636933 12.034570 16 C 4.138499 3.715695 3.435968 5.579969 12.900087 17 C 4.757620 4.279875 4.388760 6.621075 13.697084 18 C 5.457350 4.463561 4.867597 6.861506 13.678150 19 C 5.528344 4.018030 4.466450 6.153793 12.905066 20 C 4.937296 3.327853 3.468023 5.039964 12.100732 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791882 4.837248 1.340468 8.877946 23 C 8.453270 7.934178 6.807174 2.298117 7.752105 24 C 8.844088 7.969743 6.992071 1.332971 6.837549 25 C 10.264090 9.270739 8.353276 2.431061 5.370234 26 C 11.271652 10.439909 9.438730 3.704822 4.818496 27 C 12.585980 11.655298 10.702927 4.843905 3.498978 28 C 12.976313 11.827162 10.997168 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497889 8.738872 2.823649 4.818274 31 C 14.378696 13.174993 12.377801 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319808 33 H 2.146564 3.226629 2.126120 6.602240 14.045386 34 H 3.986575 4.119274 3.586221 5.785930 13.125068 35 H 6.247530 5.344449 5.863536 7.794844 14.368340 36 H 6.181733 4.673865 4.143965 2.545962 9.701688 37 H 9.186290 8.838226 7.655908 3.329687 7.685676 38 H 11.130242 10.506595 9.414465 4.059820 5.615679 39 H 13.390392 12.561771 11.559339 5.803117 3.480517 40 H 12.604763 11.152676 10.534823 4.841857 3.482036 41 H 10.143288 8.746352 8.095640 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747729 11.937500 43 H 4.000112 3.234048 2.078033 4.612360 11.872704 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983226 3.592291 2.540239 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484909 4.662941 4.679197 3.815961 2.384400 18 C 4.847218 5.426263 5.059107 4.341026 2.785909 19 C 4.739893 5.333787 4.410252 3.854825 2.432271 20 C 4.280810 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424746 22 C 6.771309 5.503602 3.564750 2.556191 3.607860 23 C 8.788093 7.188162 5.609760 4.707550 5.824906 24 C 8.969162 7.608763 5.669440 4.773104 5.746754 25 C 10.325553 9.034237 6.989856 6.140868 7.021112 26 C 11.443663 10.009239 8.100974 7.267673 8.221858 27 C 12.702169 11.329653 9.336458 8.525510 9.416465 28 C 12.948794 11.758390 9.598534 8.809875 9.571102 29 C 11.978223 10.947591 8.687373 7.912676 8.567754 30 C 10.639295 9.577754 7.348179 6.542538 7.240136 31 C 14.318570 13.165937 10.970752 10.203241 10.923953 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599364 6.359577 6.127693 5.422913 3.867443 36 H 5.843313 5.198188 2.903872 2.186902 2.666431 37 H 9.626535 7.915501 6.516604 5.651035 6.785033 38 H 11.429035 9.850336 8.137446 7.309235 8.353949 39 H 13.575330 12.117819 10.211586 9.408162 10.342637 40 H 12.356494 11.480360 9.142514 8.407965 8.942006 41 H 9.923307 9.026042 6.718880 5.936226 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549831 4.677060 4.973828 4.272005 2.990416 22 C 4.495394 5.665593 6.082649 5.489162 4.282128 23 C 6.431167 7.629145 8.223979 7.788534 6.641298 24 C 6.545359 7.634418 7.998947 7.393599 6.290127 25 C 7.850292 8.852041 9.098695 8.430202 7.405378 26 C 8.961187 10.000711 10.341769 9.743689 8.708893 27 C 10.185875 11.163472 11.414925 10.771117 9.793495 28 C 10.427590 11.304049 11.386099 10.646310 9.751996 29 C 9.496606 10.307797 10.275077 9.463076 8.612545 30 C 8.173998 9.041148 9.075103 8.282957 7.363495 31 C 11.786411 12.615643 12.637362 11.876719 11.035429 32 H 4.728553 4.847655 5.040742 5.009464 4.813608 33 H 4.036842 5.143756 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287603 8.493288 9.166437 8.800767 7.666932 38 H 8.996756 10.104565 10.582885 10.075371 8.996767 39 H 11.060511 12.062796 12.374830 11.774144 10.784647 40 H 9.915994 10.629762 10.458103 9.580199 8.822491 41 H 7.515790 8.313516 8.234013 7.367731 6.489181 42 H 4.060753 5.004499 5.088615 4.185815 2.943584 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788992 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502946 7.732661 9.809173 9.939382 11.272769 33 H 4.632611 5.289583 6.667118 7.264855 8.713832 34 H 3.879135 4.600941 6.241730 6.585041 7.952680 35 H 6.010985 7.081345 9.173808 8.918099 9.959498 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638505 3.393213 40 H 6.936890 6.179000 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049764 5.868280 7.063604 43 H 2.812451 3.524699 5.229463 5.430420 6.752151 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664115 13.857840 12.841120 11.518693 33 H 9.575754 10.926304 11.472354 10.771197 9.400290 34 H 8.948225 10.227464 10.608992 9.791406 8.449731 35 H 11.198917 12.228289 12.148229 11.020631 9.873365 36 H 6.234692 7.305145 7.293879 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291784 4.306134 38 H 1.080120 2.124052 3.375536 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258754 9.408766 9.522633 8.511971 7.226608 43 H 7.750234 9.004307 9.370721 8.570113 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211766 0.000000 33 H 12.891971 4.154575 0.000000 34 H 11.994196 5.009013 3.572629 0.000000 35 H 13.357553 5.625492 7.020646 4.248599 0.000000 36 H 8.610217 6.654036 5.401522 4.512158 5.828829 37 H 6.580222 10.665107 7.289213 6.989733 10.101442 38 H 4.566884 12.443525 9.311964 8.855045 11.466917 39 H 2.665426 14.557963 11.648831 11.033937 13.189370 40 H 2.667060 13.165927 11.391353 10.310417 11.146988 41 H 4.582931 10.755148 8.959040 7.905270 9.018647 42 H 10.845863 4.578994 3.826620 4.525711 6.122096 43 H 10.746834 5.144519 2.779242 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944345 2.472205 42 H 2.671268 7.018272 8.424185 10.335941 8.854370 43 H 3.371640 6.048272 7.698213 9.818838 9.106245 41 42 43 41 H 0.000000 42 H 6.494973 0.000000 43 H 6.738122 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0430132496 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0078222184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000072 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3435 1175. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1964 732. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001172 -0.000000223 -0.000000552 2 9 -0.000001770 0.000002789 0.000000633 3 9 0.000000903 -0.000000050 0.000000329 4 8 -0.000001561 0.000000020 -0.000000580 5 1 -0.000001730 0.000000701 -0.000000334 6 7 -0.000002457 -0.000000366 -0.000001193 7 7 -0.000000850 -0.000000630 -0.000000649 8 7 -0.000001311 -0.000000823 -0.000000912 9 7 0.000000652 -0.000000277 0.000000038 10 7 0.000003693 -0.000000756 0.000001075 11 6 -0.000001658 -0.000000316 -0.000000877 12 6 -0.000002129 -0.000000577 -0.000001009 13 6 -0.000000717 -0.000000935 -0.000000615 14 6 -0.000000742 -0.000000020 -0.000000219 15 6 -0.000000497 0.000000747 0.000000145 16 6 -0.000001282 0.000001472 0.000000137 17 6 -0.000001113 0.000002177 0.000000595 18 6 -0.000000211 0.000002088 0.000000970 19 6 0.000000489 0.000001292 0.000000912 20 6 0.000000307 0.000000853 0.000000440 21 6 0.000000037 -0.000000245 -0.000000176 22 6 -0.000000034 -0.000000175 -0.000000107 23 6 -0.000000541 -0.000000360 -0.000000425 24 6 0.000000300 -0.000000408 0.000000079 25 6 0.000001116 -0.000000435 0.000000200 26 6 0.000000865 -0.000000600 0.000000003 27 6 0.000001533 -0.000000612 0.000000300 28 6 0.000002452 -0.000000650 0.000000603 29 6 0.000002628 -0.000000478 0.000000844 30 6 0.000002006 -0.000000452 0.000000566 31 6 0.000003077 -0.000000695 0.000000888 32 1 -0.000001603 -0.000000241 -0.000000763 33 1 -0.000002618 -0.000000672 -0.000001326 34 1 -0.000001938 0.000001457 -0.000000030 35 1 -0.000000158 0.000002720 0.000001246 36 1 0.000000720 -0.000000168 0.000000197 37 1 -0.000000911 -0.000000444 -0.000000534 38 1 0.000000179 -0.000000667 -0.000000268 39 1 0.000001347 -0.000000783 0.000000151 40 1 0.000003361 -0.000000446 0.000001102 41 1 0.000002155 -0.000000292 0.000000690 42 1 0.000000041 -0.000001108 -0.000000538 43 1 -0.000000861 -0.000001414 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001155 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 0.000000031 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 52 DE= -2.59D-11 DEPred=-1.13D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00352 0.00518 0.00610 0.01001 Eigenvalues --- 0.01170 0.01353 0.01515 0.01621 0.01839 Eigenvalues --- 0.01857 0.01875 0.01950 0.02070 0.02118 Eigenvalues --- 0.02124 0.02158 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02228 0.02254 0.02255 0.02261 Eigenvalues --- 0.02288 0.02366 0.02481 0.02486 0.02503 Eigenvalues --- 0.02678 0.03593 0.04641 0.05150 0.05486 Eigenvalues --- 0.05578 0.06425 0.06506 0.07245 0.07388 Eigenvalues --- 0.07959 0.08351 0.09144 0.11961 0.12739 Eigenvalues --- 0.14418 0.15745 0.15893 0.15963 0.15981 Eigenvalues --- 0.16003 0.16005 0.16013 0.16061 0.16089 Eigenvalues --- 0.16133 0.16645 0.19869 0.21790 0.22093 Eigenvalues --- 0.22873 0.23010 0.23090 0.23671 0.23812 Eigenvalues --- 0.23894 0.24287 0.24605 0.24889 0.25027 Eigenvalues --- 0.25117 0.25666 0.25858 0.26041 0.26535 Eigenvalues --- 0.28560 0.28865 0.32911 0.33862 0.34710 Eigenvalues --- 0.34905 0.35412 0.35533 0.35779 0.35842 Eigenvalues --- 0.35876 0.35918 0.35958 0.36142 0.36319 Eigenvalues --- 0.36405 0.36472 0.36790 0.38365 0.40649 Eigenvalues --- 0.41143 0.41514 0.42003 0.42482 0.42969 Eigenvalues --- 0.43849 0.45426 0.45639 0.46237 0.46718 Eigenvalues --- 0.47038 0.47158 0.47514 0.48193 0.49936 Eigenvalues --- 0.50059 0.52032 0.52225 0.52546 0.53604 Eigenvalues --- 0.53910 0.54992 0.55877 0.57005 0.57909 Eigenvalues --- 0.60589 0.67436 1.28866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.66695605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45310 0.54690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 0.00000 2.53312 R14 2.51895 0.00000 -0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 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2.10816 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 -0.00000 0.00000 2.09988 A63 2.09479 0.00000 -0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 -0.00000 0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 -0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 -0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 -0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D4 3.13771 0.00000 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0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 -0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 -0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 -0.00000 0.00000 -0.00000 0.08317 D65 0.08692 0.00000 -0.00000 0.00000 -0.00000 0.08692 D66 -3.01159 0.00000 -0.00000 0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 -0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 0.00000 -0.04406 D71 0.08589 0.00000 -0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 -0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 -0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 -0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 -0.00000 0.00000 0.00189 D76 3.13371 0.00000 -0.00000 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-0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.200768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292432 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217886 5.374848 12.012010 39 1 0 0.573431 6.221113 14.214736 40 1 0 0.611181 10.235627 12.696368 41 1 0 1.258290 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417657 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420688 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279877 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612353 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021118 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431176 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307799 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728557 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996785 10.104602 10.582921 10.075393 8.996779 39 H 11.060538 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228322 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511978 7.226617 43 H 7.750207 9.004283 9.370710 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855075 11.466959 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310411 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048262 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427406044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075495768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000040 0.000022 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2630 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2877 225. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000244 -0.000000556 2 9 -0.000001783 0.000002787 0.000000651 3 9 0.000000964 0.000000008 0.000000381 4 8 -0.000001590 0.000000079 -0.000000584 5 1 -0.000001734 0.000000671 -0.000000350 6 7 -0.000002453 -0.000000376 -0.000001146 7 7 -0.000000903 -0.000000606 -0.000000633 8 7 -0.000001251 -0.000000733 -0.000000845 9 7 0.000000637 -0.000000278 0.000000097 10 7 0.000003673 -0.000000760 0.000001066 11 6 -0.000001647 -0.000000394 -0.000000833 12 6 -0.000002174 -0.000000593 -0.000001137 13 6 -0.000000661 -0.000000912 -0.000000707 14 6 -0.000000702 -0.000000041 -0.000000309 15 6 -0.000000532 0.000000695 0.000000156 16 6 -0.000001242 0.000001439 0.000000215 17 6 -0.000001089 0.000002119 0.000000594 18 6 -0.000000238 0.000002126 0.000000936 19 6 0.000000442 0.000001446 0.000000840 20 6 0.000000271 0.000000709 0.000000458 21 6 0.000000020 -0.000000162 -0.000000072 22 6 -0.000000092 -0.000000221 -0.000000126 23 6 -0.000000550 -0.000000380 -0.000000406 24 6 0.000000394 -0.000000374 -0.000000037 25 6 0.000001081 -0.000000455 0.000000203 26 6 0.000000847 -0.000000606 0.000000059 27 6 0.000001509 -0.000000657 0.000000271 28 6 0.000002424 -0.000000618 0.000000664 29 6 0.000002669 -0.000000491 0.000000822 30 6 0.000002000 -0.000000393 0.000000584 31 6 0.000003125 -0.000000706 0.000000854 32 1 -0.000001611 -0.000000239 -0.000000743 33 1 -0.000002598 -0.000000673 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002715 0.000001264 36 1 0.000000722 -0.000000197 0.000000189 37 1 -0.000000913 -0.000000425 -0.000000559 38 1 0.000000152 -0.000000650 -0.000000256 39 1 0.000001335 -0.000000780 0.000000139 40 1 0.000003373 -0.000000438 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001127 -0.000000530 43 1 -0.000000883 -0.000001425 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 DE= -1.55D-11 DEPred=-1.20D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00327 0.00513 0.00614 0.01012 Eigenvalues --- 0.01169 0.01353 0.01521 0.01620 0.01840 Eigenvalues --- 0.01858 0.01878 0.01945 0.02073 0.02118 Eigenvalues --- 0.02124 0.02165 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02228 0.02254 0.02256 0.02262 Eigenvalues --- 0.02289 0.02365 0.02481 0.02488 0.02503 Eigenvalues --- 0.02680 0.03599 0.04650 0.05154 0.05490 Eigenvalues --- 0.05579 0.06421 0.06523 0.07248 0.07422 Eigenvalues --- 0.07963 0.08355 0.09152 0.12015 0.12753 Eigenvalues --- 0.14544 0.15750 0.15902 0.15961 0.15985 Eigenvalues --- 0.16003 0.16005 0.16013 0.16064 0.16092 Eigenvalues --- 0.16135 0.16658 0.19836 0.21827 0.22107 Eigenvalues --- 0.22877 0.23009 0.23099 0.23676 0.23810 Eigenvalues --- 0.23920 0.24313 0.24615 0.24896 0.25027 Eigenvalues --- 0.25120 0.25671 0.25859 0.26061 0.26544 Eigenvalues --- 0.28572 0.28889 0.32928 0.33913 0.34718 Eigenvalues --- 0.34904 0.35410 0.35535 0.35779 0.35842 Eigenvalues --- 0.35876 0.35918 0.35958 0.36146 0.36320 Eigenvalues --- 0.36407 0.36479 0.36800 0.38380 0.40662 Eigenvalues --- 0.41175 0.41499 0.42151 0.42488 0.42969 Eigenvalues --- 0.43879 0.45433 0.45684 0.46240 0.46725 Eigenvalues --- 0.47032 0.47158 0.47521 0.48160 0.49951 Eigenvalues --- 0.50075 0.52152 0.52216 0.52546 0.53603 Eigenvalues --- 0.53893 0.55018 0.55912 0.57021 0.57920 Eigenvalues --- 0.60608 0.67512 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.47835354D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03138501D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 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0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08829 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.834772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192807 7.364484 1.408837 3 9 0 2.988630 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810233 5.708266 5.017227 6 7 0 4.879506 6.223233 1.535617 7 7 0 4.822752 8.231673 2.565756 8 7 0 4.702747 7.230427 3.465409 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129076 9.168660 15.927180 11 6 0 4.929748 7.575346 1.428888 12 6 0 4.726999 6.045096 2.832374 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234062 17 6 0 0.555188 8.056932 2.292440 18 6 0 0.538572 9.448494 2.268194 19 6 0 1.343667 10.156654 3.144545 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584517 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796171 5.502945 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084645 6.438177 12.147068 27 6 0 0.722359 6.908533 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744847 9.175776 12.537582 30 6 0 1.106559 8.695422 11.294145 31 6 0 0.175594 8.770777 14.882156 32 1 0 5.055360 8.089326 0.490444 33 1 0 4.634201 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202148 35 1 0 -0.146300 9.934165 1.579249 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217826 5.374843 12.011996 39 1 0 0.573367 6.221110 14.214720 40 1 0 0.611236 10.235633 12.696379 41 1 0 1.258349 9.376610 10.470369 42 1 0 4.713461 8.545393 5.033823 43 1 0 5.020866 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153934 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631692 8 N 5.302517 5.311677 3.618894 2.865077 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630155 11.545486 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361104 24 C 2.557299 8.559279 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853550 8.384120 7.272155 7.203741 27 C 6.038597 12.030129 9.399862 8.609980 8.533376 28 C 6.743146 12.242446 9.258685 9.102423 9.042736 29 C 6.300894 11.314104 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859167 7.001857 6.986985 31 C 8.165207 13.551521 10.503883 10.525428 10.457908 32 H 8.268945 5.376997 5.227160 5.589709 6.057397 33 H 5.025480 5.672013 5.465882 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177871 5.087101 38 H 4.369674 10.880052 8.761952 7.110181 7.027724 39 H 6.720190 12.879634 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394992 5.925353 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715696 3.435968 5.579971 12.900092 17 C 4.757621 4.279876 4.388760 6.621078 13.697091 18 C 5.457351 4.463563 4.867597 6.861508 13.678156 19 C 5.528346 4.018032 4.466450 6.153795 12.905071 20 C 4.937298 3.327855 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747444 2.370650 9.902289 22 C 6.695430 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986575 4.119274 3.586221 5.785932 13.125072 35 H 6.247531 5.344451 5.863536 7.794847 14.368348 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506589 9.414458 4.059820 5.615680 39 H 13.390388 12.561767 11.559333 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841858 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847221 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188161 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989854 6.140868 7.021114 26 C 11.443660 10.009235 8.100969 7.267672 8.221862 27 C 12.702167 11.329649 9.336453 8.525510 9.416469 28 C 12.948794 11.758388 9.598532 8.809875 9.571105 29 C 11.978224 10.947591 8.687374 7.912677 8.567756 30 C 10.639297 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281899 3.495487 3.790416 2.785412 2.174664 35 H 5.599366 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850329 8.137438 7.309233 8.353953 39 H 13.575327 12.117814 10.211580 9.408161 10.342642 40 H 12.356498 11.480361 9.142517 8.407966 8.942007 41 H 9.923311 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788536 6.641300 24 C 6.545362 7.634422 7.998951 7.393602 6.290128 25 C 7.850296 8.852045 9.098700 8.430205 7.405380 26 C 8.961193 10.000719 10.341777 9.743694 8.708896 27 C 10.185881 11.163480 11.414933 10.771123 9.793498 28 C 10.427594 11.304054 11.386104 10.646314 9.751999 29 C 9.496607 10.307799 10.275079 9.463078 8.612546 30 C 8.173999 9.041149 9.075104 8.282958 7.363496 31 C 11.786416 12.615649 12.637368 11.876723 11.035432 32 H 4.728555 4.847658 5.040745 5.009468 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166440 8.800769 7.666934 38 H 8.996765 10.104576 10.582896 10.075377 8.996770 39 H 11.060519 12.062807 12.374841 11.774151 10.784651 40 H 9.915994 10.629761 10.458103 9.580200 8.822492 41 H 7.515788 8.313513 8.234010 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632610 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585044 7.952684 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430417 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472352 10.771197 9.400289 34 H 8.948231 10.227471 10.608996 9.791407 8.449731 35 H 11.198927 12.228299 12.148235 11.020633 9.873366 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522630 8.511973 7.226610 43 H 7.750226 9.004299 9.370717 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994200 5.009014 3.572627 0.000000 35 H 13.357560 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989737 10.101446 38 H 4.566884 12.443522 9.311957 8.855054 11.466929 39 H 2.665426 14.557961 11.648825 11.033945 13.189383 40 H 2.667060 13.165930 11.391354 10.310417 11.146987 41 H 4.582931 10.755152 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746830 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424176 10.335934 8.854374 43 H 3.371640 6.048269 7.698201 9.818828 9.106248 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428919366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077009076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000029 -0.000016 0.000009 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2426 2203. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001145 -0.000000240 -0.000000575 2 9 -0.000001780 0.000002790 0.000000644 3 9 0.000000906 -0.000000042 0.000000332 4 8 -0.000001580 0.000000055 -0.000000583 5 1 -0.000001728 0.000000690 -0.000000344 6 7 -0.000002453 -0.000000384 -0.000001156 7 7 -0.000000881 -0.000000597 -0.000000646 8 7 -0.000001271 -0.000000772 -0.000000871 9 7 0.000000637 -0.000000284 0.000000096 10 7 0.000003681 -0.000000756 0.000001077 11 6 -0.000001652 -0.000000360 -0.000000843 12 6 -0.000002161 -0.000000602 -0.000001096 13 6 -0.000000678 -0.000000910 -0.000000663 14 6 -0.000000723 -0.000000071 -0.000000258 15 6 -0.000000527 0.000000784 0.000000134 16 6 -0.000001269 0.000001445 0.000000175 17 6 -0.000001098 0.000002126 0.000000597 18 6 -0.000000226 0.000002119 0.000000945 19 6 0.000000493 0.000001342 0.000000907 20 6 0.000000310 0.000000801 0.000000467 21 6 0.000000030 -0.000000193 -0.000000108 22 6 -0.000000063 -0.000000195 -0.000000138 23 6 -0.000000552 -0.000000362 -0.000000389 24 6 0.000000358 -0.000000383 0.000000014 25 6 0.000001097 -0.000000456 0.000000197 26 6 0.000000858 -0.000000597 0.000000029 27 6 0.000001530 -0.000000654 0.000000274 28 6 0.000002436 -0.000000623 0.000000632 29 6 0.000002648 -0.000000484 0.000000820 30 6 0.000001996 -0.000000425 0.000000580 31 6 0.000003102 -0.000000698 0.000000876 32 1 -0.000001607 -0.000000240 -0.000000751 33 1 -0.000002607 -0.000000669 -0.000001336 34 1 -0.000001931 0.000001451 -0.000000044 35 1 -0.000000152 0.000002723 0.000001247 36 1 0.000000723 -0.000000185 0.000000191 37 1 -0.000000913 -0.000000430 -0.000000553 38 1 0.000000167 -0.000000652 -0.000000257 39 1 0.000001344 -0.000000783 0.000000150 40 1 0.000003365 -0.000000442 0.000001102 41 1 0.000002163 -0.000000297 0.000000695 42 1 0.000000033 -0.000001119 -0.000000534 43 1 -0.000000876 -0.000001421 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000016 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 54 DE= -2.32D-11 DEPred=-1.83D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00347 0.00518 0.00611 0.01004 Eigenvalues --- 0.01170 0.01353 0.01517 0.01621 0.01839 Eigenvalues --- 0.01859 0.01875 0.01948 0.02072 0.02118 Eigenvalues --- 0.02124 0.02162 0.02183 0.02188 0.02220 Eigenvalues --- 0.02225 0.02228 0.02254 0.02256 0.02262 Eigenvalues --- 0.02289 0.02366 0.02481 0.02487 0.02503 Eigenvalues --- 0.02681 0.03596 0.04644 0.05147 0.05487 Eigenvalues --- 0.05579 0.06427 0.06510 0.07249 0.07398 Eigenvalues --- 0.07960 0.08351 0.09147 0.11965 0.12742 Eigenvalues --- 0.14441 0.15745 0.15897 0.15963 0.15980 Eigenvalues --- 0.16003 0.16005 0.16013 0.16062 0.16091 Eigenvalues --- 0.16135 0.16654 0.19873 0.21798 0.22097 Eigenvalues --- 0.22872 0.23008 0.23090 0.23675 0.23814 Eigenvalues --- 0.23904 0.24293 0.24616 0.24892 0.25026 Eigenvalues --- 0.25122 0.25670 0.25858 0.26065 0.26557 Eigenvalues --- 0.28570 0.28900 0.32928 0.33860 0.34714 Eigenvalues --- 0.34906 0.35413 0.35534 0.35778 0.35842 Eigenvalues --- 0.35876 0.35918 0.35958 0.36146 0.36320 Eigenvalues --- 0.36410 0.36476 0.36792 0.38374 0.40670 Eigenvalues --- 0.41147 0.41509 0.42042 0.42487 0.42969 Eigenvalues --- 0.43863 0.45430 0.45654 0.46239 0.46724 Eigenvalues --- 0.47029 0.47152 0.47522 0.48126 0.49953 Eigenvalues --- 0.50069 0.52060 0.52225 0.52546 0.53609 Eigenvalues --- 0.53894 0.54996 0.55898 0.57027 0.57921 Eigenvalues --- 0.60605 0.67405 1.28869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.05546779D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.07179886D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000033 0.000004 NO Predicted change in Energy=-5.594574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233337 5.344308 7.762073 2 9 0 -0.192796 7.364508 1.408818 3 9 0 2.988639 10.101256 4.849801 4 8 0 2.753301 5.899695 5.089460 5 1 0 1.810213 5.708274 5.017221 6 7 0 4.879505 6.223221 1.535624 7 7 0 4.822763 8.231661 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929759 7.575332 1.428896 12 6 0 4.726990 6.045085 2.832381 13 6 0 4.435480 7.514591 4.850577 14 6 0 2.939400 7.292769 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346204 3.234052 17 6 0 0.555199 8.056950 2.292427 18 6 0 0.538592 9.448512 2.268182 19 6 0 1.343686 10.156666 3.144539 20 6 0 2.093880 9.443100 4.035543 21 6 0 2.584507 7.821475 6.499729 22 6 0 2.229477 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373471 24 6 0 1.660163 6.848508 9.749190 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084702 6.438180 12.147083 27 6 0 0.722421 6.908535 13.395453 28 6 0 0.550627 8.280951 13.594278 29 6 0 0.744795 9.175770 12.537573 30 6 0 1.106503 8.695417 11.294134 31 6 0 0.175607 8.770772 14.882163 32 1 0 5.055381 8.089312 0.490453 33 1 0 4.634181 5.108350 3.353485 34 1 0 1.258245 6.267568 3.202138 35 1 0 -0.146272 9.934189 1.579233 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648499 4.628801 9.985846 38 1 0 1.217929 5.374851 12.012020 39 1 0 0.573476 6.221115 14.214747 40 1 0 0.611142 10.235623 12.696361 41 1 0 1.258248 9.376602 10.470347 42 1 0 4.713460 8.545381 5.033829 43 1 0 5.020852 6.851108 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200659 5.440433 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618896 2.865076 3.618253 9 N 2.598338 7.657681 4.713121 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681201 11.608721 11 C 7.235834 5.126931 4.674487 4.576512 5.108185 12 C 5.568775 5.288828 4.852255 3.001831 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389683 2.694992 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029032 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300969 26 C 4.663071 10.853590 8.384117 7.272155 7.203753 27 C 6.038596 12.030169 9.399860 8.609980 8.533387 28 C 6.743145 12.242467 9.258687 9.102422 9.042740 29 C 6.300893 11.314103 8.061835 8.380999 8.349511 30 C 4.997514 10.058776 6.859172 7.001856 6.986979 31 C 8.165206 13.551543 10.503885 10.525427 10.457911 32 H 8.268944 5.376996 5.227166 5.589710 6.057400 33 H 5.025473 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435674 1.977879 35 H 8.059594 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623824 5.177872 5.087106 38 H 4.369672 10.880109 8.761946 7.110181 7.027744 39 H 6.720189 12.879687 10.420687 9.387535 9.294461 40 H 7.134681 11.674684 8.199941 9.014103 8.994657 41 H 4.954285 9.394964 5.925362 6.578603 6.595292 42 H 4.882744 6.213414 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435966 5.579979 12.900106 17 C 4.757619 4.279876 4.388758 6.621087 13.697110 18 C 5.457351 4.463564 4.867596 6.861518 13.678177 19 C 5.528346 4.018034 4.466450 6.153802 12.905087 20 C 4.937299 3.327858 3.468025 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453264 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500453 30 C 10.750620 9.497901 8.738880 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986572 4.119274 3.586218 5.785939 13.125085 35 H 6.247530 5.344451 5.863535 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685671 38 H 11.130218 10.506567 9.414431 4.059817 5.615680 39 H 13.390372 12.561750 11.559311 5.803115 3.480517 40 H 12.604775 11.152696 10.534839 4.841860 3.482035 41 H 10.143303 8.746377 8.095662 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937493 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609752 4.707550 5.824913 24 C 8.969159 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443650 10.009219 8.100949 7.267670 8.221874 27 C 12.702158 11.329635 9.336435 8.525508 9.416481 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639305 9.577759 7.348188 6.542541 7.240137 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599366 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516597 5.651035 6.785040 38 H 11.429012 9.850305 8.137407 7.309228 8.353969 39 H 13.575313 12.117794 10.211555 9.408158 10.342658 40 H 12.356511 11.480371 9.142532 8.407970 8.942005 41 H 9.923326 9.026057 6.718907 5.936232 6.510572 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098715 8.430217 7.405386 26 C 8.961218 10.000752 10.341809 9.743716 8.708907 27 C 10.185905 11.163512 11.414965 10.771145 9.793510 28 C 10.427606 11.304072 11.386123 10.646328 9.752007 29 C 9.496607 10.307799 10.275081 9.463081 8.612550 30 C 8.173996 9.041145 9.075102 8.282959 7.363498 31 C 11.786429 12.615668 12.637388 11.876739 11.035441 32 H 4.728556 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287616 8.493304 9.166452 8.800777 7.666938 38 H 8.996798 10.104620 10.582938 10.075405 8.996784 39 H 11.060550 12.062850 12.374883 11.774179 10.784666 40 H 9.915985 10.629750 10.458093 9.580196 8.822493 41 H 7.515771 8.313491 8.233989 7.367718 6.489177 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600948 6.241742 6.585053 7.952694 35 H 6.010989 7.081355 9.173826 8.918118 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868272 7.063596 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518703 33 H 9.575731 10.926283 11.472343 10.771197 9.400291 34 H 8.948255 10.227494 10.609007 9.791405 8.449727 35 H 11.198965 12.228339 12.148258 11.020636 9.873363 36 H 6.234688 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258726 9.408741 9.522625 8.511983 7.226622 43 H 7.750195 9.004271 9.370706 8.570120 7.244700 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009014 3.572622 0.000000 35 H 13.357585 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665105 7.289203 6.989746 10.101459 38 H 4.566884 12.443506 9.311930 8.855089 11.466981 39 H 2.665426 14.557949 11.648802 11.033977 13.189434 40 H 2.667060 13.165944 11.391361 10.310406 11.146976 41 H 4.582931 10.755167 8.959053 7.905249 9.018619 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424140 10.335905 8.854395 43 H 3.371639 6.048260 7.698153 9.818789 9.106267 41 42 43 41 H 0.000000 42 H 6.495009 0.000000 43 H 6.738156 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426593463 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074683186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000049 0.000027 -0.000015 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3100 2945. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2948 2912. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001134 -0.000000252 -0.000000551 2 9 -0.000001788 0.000002783 0.000000646 3 9 0.000000953 -0.000000007 0.000000376 4 8 -0.000001592 0.000000086 -0.000000592 5 1 -0.000001734 0.000000666 -0.000000344 6 7 -0.000002453 -0.000000378 -0.000001151 7 7 -0.000000908 -0.000000590 -0.000000637 8 7 -0.000001252 -0.000000729 -0.000000853 9 7 0.000000631 -0.000000292 0.000000117 10 7 0.000003674 -0.000000762 0.000001055 11 6 -0.000001645 -0.000000408 -0.000000818 12 6 -0.000002174 -0.000000595 -0.000001146 13 6 -0.000000667 -0.000000905 -0.000000701 14 6 -0.000000692 -0.000000054 -0.000000329 15 6 -0.000000524 0.000000694 0.000000177 16 6 -0.000001233 0.000001435 0.000000221 17 6 -0.000001090 0.000002105 0.000000593 18 6 -0.000000253 0.000002109 0.000000924 19 6 0.000000449 0.000001509 0.000000842 20 6 0.000000289 0.000000691 0.000000482 21 6 0.000000020 -0.000000133 -0.000000068 22 6 -0.000000109 -0.000000234 -0.000000118 23 6 -0.000000536 -0.000000371 -0.000000417 24 6 0.000000413 -0.000000362 -0.000000034 25 6 0.000001073 -0.000000458 0.000000190 26 6 0.000000851 -0.000000597 0.000000045 27 6 0.000001508 -0.000000694 0.000000260 28 6 0.000002429 -0.000000618 0.000000648 29 6 0.000002682 -0.000000475 0.000000797 30 6 0.000002000 -0.000000406 0.000000579 31 6 0.000003113 -0.000000690 0.000000912 32 1 -0.000001613 -0.000000240 -0.000000741 33 1 -0.000002598 -0.000000672 -0.000001339 34 1 -0.000001929 0.000001456 -0.000000053 35 1 -0.000000143 0.000002719 0.000001261 36 1 0.000000718 -0.000000198 0.000000188 37 1 -0.000000912 -0.000000422 -0.000000575 38 1 0.000000140 -0.000000641 -0.000000244 39 1 0.000001333 -0.000000782 0.000000145 40 1 0.000003373 -0.000000432 0.000001107 41 1 0.000002179 -0.000000300 0.000000711 42 1 0.000000035 -0.000001127 -0.000000530 43 1 -0.000000882 -0.000001428 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001155 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 0.000000014 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 55 DE= 5.46D-11 DEPred=-5.59D-12 R=-9.75D+00 Trust test=-9.75D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00331 0.00513 0.00614 0.01009 Eigenvalues --- 0.01170 0.01353 0.01520 0.01620 0.01840 Eigenvalues --- 0.01860 0.01876 0.01945 0.02073 0.02118 Eigenvalues --- 0.02124 0.02164 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02228 0.02254 0.02256 0.02262 Eigenvalues --- 0.02289 0.02365 0.02481 0.02488 0.02503 Eigenvalues --- 0.02684 0.03600 0.04650 0.05151 0.05490 Eigenvalues --- 0.05579 0.06422 0.06518 0.07251 0.07417 Eigenvalues --- 0.07963 0.08355 0.09150 0.12013 0.12753 Eigenvalues --- 0.14518 0.15748 0.15902 0.15961 0.15983 Eigenvalues --- 0.16003 0.16005 0.16013 0.16063 0.16094 Eigenvalues --- 0.16135 0.16664 0.19848 0.21812 0.22103 Eigenvalues --- 0.22871 0.23008 0.23098 0.23675 0.23814 Eigenvalues --- 0.23916 0.24309 0.24620 0.24898 0.25026 Eigenvalues --- 0.25120 0.25677 0.25860 0.26082 0.26566 Eigenvalues --- 0.28580 0.28919 0.32936 0.33912 0.34722 Eigenvalues --- 0.34905 0.35412 0.35535 0.35779 0.35842 Eigenvalues --- 0.35876 0.35918 0.35958 0.36150 0.36320 Eigenvalues --- 0.36411 0.36482 0.36796 0.38370 0.40678 Eigenvalues --- 0.41162 0.41498 0.42130 0.42494 0.42969 Eigenvalues --- 0.43876 0.45432 0.45676 0.46241 0.46726 Eigenvalues --- 0.47021 0.47149 0.47526 0.48091 0.49961 Eigenvalues --- 0.50087 0.52144 0.52218 0.52549 0.53613 Eigenvalues --- 0.53879 0.55006 0.55927 0.57042 0.57940 Eigenvalues --- 0.60618 0.67465 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.43479785D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00574218D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 -0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 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D45 0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 -0.00000 0.00000 -0.00005 -0.00005 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000035 0.000004 NO Predicted change in Energy=-5.741004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344307 7.762077 2 9 0 -0.192808 7.364484 1.408838 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753321 5.899694 5.089463 5 1 0 1.810234 5.708266 5.017227 6 7 0 4.879505 6.223234 1.535616 7 7 0 4.822751 8.231674 2.565755 8 7 0 4.702747 7.230427 3.465408 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129077 9.168660 15.927180 11 6 0 4.929747 7.575346 1.428887 12 6 0 4.726999 6.045097 2.832374 13 6 0 4.435488 7.514601 4.850571 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234063 17 6 0 0.555188 8.056932 2.292441 18 6 0 0.538571 9.448493 2.268195 19 6 0 1.343666 10.156653 3.144546 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584518 7.821475 6.499730 22 6 0 2.229491 7.105357 7.620685 23 6 0 1.796172 5.502945 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084643 6.438177 12.147068 27 6 0 0.722357 6.908533 13.395436 28 6 0 0.550619 8.280954 13.594273 29 6 0 0.744849 9.175776 12.537582 30 6 0 1.106561 8.695422 11.294146 31 6 0 0.175593 8.770777 14.882155 32 1 0 5.055358 8.089326 0.490444 33 1 0 4.634202 5.108362 3.353479 34 1 0 1.258251 6.267555 3.202149 35 1 0 -0.146301 9.934165 1.579250 36 1 0 2.592011 8.895555 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217822 5.374843 12.011995 39 1 0 0.573363 6.221109 14.214718 40 1 0 0.611239 10.235634 12.696380 41 1 0 1.258353 9.376610 10.470370 42 1 0 4.713462 8.545393 5.033823 43 1 0 5.020867 6.851122 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153933 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631691 8 N 5.302517 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657670 4.713121 4.189885 4.254700 10 N 9.320713 14.630153 11.545485 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246930 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331785 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417647 6.559730 4.407526 4.361104 24 C 2.557299 8.559278 6.029032 4.879373 4.869717 25 C 3.983313 9.786908 7.035961 6.335607 6.300965 26 C 4.663072 10.853548 8.384120 7.272155 7.203740 27 C 6.038598 12.030127 9.399862 8.609980 8.533375 28 C 6.743147 12.242444 9.258685 9.102423 9.042736 29 C 6.300894 11.314103 8.061830 8.381000 8.349515 30 C 4.997515 10.058780 6.859167 7.001857 6.986985 31 C 8.165207 13.551519 10.503883 10.525427 10.457907 32 H 8.268945 5.376996 5.227159 5.589708 6.057396 33 H 5.025480 5.672013 5.465882 2.679097 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189101 7.623824 5.177871 5.087101 38 H 4.369674 10.880050 8.761953 7.110181 7.027723 39 H 6.720190 12.879631 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199932 9.014104 8.994666 41 H 4.954286 9.394992 5.925352 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902831 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670153 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715695 3.435968 5.579971 12.900091 17 C 4.757621 4.279875 4.388760 6.621077 13.697089 18 C 5.457351 4.463562 4.867597 6.861508 13.678155 19 C 5.528345 4.018031 4.466450 6.153795 12.905070 20 C 4.937297 3.327854 3.468024 5.039965 12.100734 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807173 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353275 2.431061 5.370234 26 C 11.271650 10.439906 9.438726 3.704821 4.818496 27 C 12.585978 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602239 14.045384 34 H 3.986574 4.119274 3.586221 5.785932 13.125071 35 H 6.247530 5.344450 5.863536 7.794846 14.368346 36 H 6.181733 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130238 10.506590 9.414459 4.059820 5.615680 39 H 13.390388 12.561768 11.559334 5.803117 3.480517 40 H 12.604764 11.152679 10.534825 4.841857 3.482036 41 H 10.143291 8.746356 8.095643 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937499 43 H 4.000112 3.234047 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188161 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443661 10.009236 8.100970 7.267672 8.221861 27 C 12.702167 11.329650 9.336454 8.525510 9.416468 28 C 12.948794 11.758388 9.598533 8.809875 9.571104 29 C 11.978224 10.947591 8.687374 7.912676 8.567755 30 C 10.639297 9.577754 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281898 3.495488 3.790416 2.785412 2.174664 35 H 5.599365 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785034 38 H 11.429032 9.850331 8.137440 7.309234 8.353952 39 H 13.575327 12.117815 10.211581 9.408161 10.342641 40 H 12.356497 11.480361 9.142516 8.407965 8.942006 41 H 9.923310 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489163 4.282129 23 C 6.431169 7.629148 8.223982 7.788536 6.641300 24 C 6.545361 7.634421 7.998950 7.393601 6.290128 25 C 7.850295 8.852044 9.098699 8.430205 7.405379 26 C 8.961192 10.000718 10.341776 9.743693 8.708895 27 C 10.185880 11.163479 11.414931 10.771122 9.793497 28 C 10.427593 11.304053 11.386103 10.646313 9.751998 29 C 9.496607 10.307798 10.275078 9.463077 8.612546 30 C 8.173998 9.041148 9.075104 8.282958 7.363496 31 C 11.786415 12.615648 12.637367 11.876722 11.035431 32 H 4.728554 4.847657 5.040744 5.009466 4.813610 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287606 8.493291 9.166440 8.800769 7.666933 38 H 8.996763 10.104574 10.582894 10.075376 8.996770 39 H 11.060518 12.062805 12.374839 11.774149 10.784650 40 H 9.915994 10.629761 10.458102 9.580199 8.822492 41 H 7.515788 8.313513 8.234010 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632611 5.289581 6.667116 7.264853 8.713830 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010986 7.081347 9.173812 8.918102 9.959502 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049763 5.868278 7.063603 43 H 2.812450 3.524698 5.229460 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424563 13.664113 13.857841 12.841122 11.518695 33 H 9.575750 10.926301 11.472352 10.771197 9.400289 34 H 8.948230 10.227469 10.608995 9.791407 8.449731 35 H 11.198925 12.228298 12.148234 11.020632 9.873365 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408762 9.522631 8.511973 7.226609 43 H 7.750227 9.004301 9.370718 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891969 4.154575 0.000000 34 H 11.994199 5.009013 3.572628 0.000000 35 H 13.357559 5.625494 7.020646 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289211 6.989736 10.101445 38 H 4.566884 12.443522 9.311958 8.855052 11.466927 39 H 2.665426 14.557961 11.648826 11.033944 13.189380 40 H 2.667060 13.165929 11.391354 10.310416 11.146987 41 H 4.582931 10.755151 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746831 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424178 10.335935 8.854373 43 H 3.371640 6.048269 7.698203 9.818830 9.106248 41 42 43 41 H 0.000000 42 H 6.494978 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429310110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077399812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000051 -0.000028 0.000016 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2494. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2424 1997. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001156 -0.000000234 -0.000000561 2 9 -0.000001775 0.000002790 0.000000641 3 9 0.000000910 -0.000000040 0.000000335 4 8 -0.000001573 0.000000040 -0.000000581 5 1 -0.000001729 0.000000693 -0.000000341 6 7 -0.000002455 -0.000000375 -0.000001170 7 7 -0.000000870 -0.000000616 -0.000000647 8 7 -0.000001288 -0.000000792 -0.000000885 9 7 0.000000645 -0.000000279 0.000000067 10 7 0.000003686 -0.000000757 0.000001076 11 6 -0.000001654 -0.000000340 -0.000000860 12 6 -0.000002148 -0.000000589 -0.000001060 13 6 -0.000000694 -0.000000925 -0.000000646 14 6 -0.000000726 -0.000000040 -0.000000249 15 6 -0.000000517 0.000000754 0.000000138 16 6 -0.000001272 0.000001459 0.000000163 17 6 -0.000001104 0.000002151 0.000000595 18 6 -0.000000218 0.000002108 0.000000958 19 6 0.000000484 0.000001322 0.000000901 20 6 0.000000304 0.000000820 0.000000451 21 6 0.000000030 -0.000000214 -0.000000133 22 6 -0.000000052 -0.000000187 -0.000000124 23 6 -0.000000551 -0.000000361 -0.000000407 24 6 0.000000334 -0.000000398 0.000000039 25 6 0.000001105 -0.000000447 0.000000201 26 6 0.000000862 -0.000000598 0.000000020 27 6 0.000001530 -0.000000633 0.000000288 28 6 0.000002441 -0.000000635 0.000000623 29 6 0.000002639 -0.000000482 0.000000833 30 6 0.000002000 -0.000000433 0.000000575 31 6 0.000003095 -0.000000699 0.000000875 32 1 -0.000001605 -0.000000240 -0.000000756 33 1 -0.000002611 -0.000000671 -0.000001331 34 1 -0.000001933 0.000001456 -0.000000037 35 1 -0.000000152 0.000002720 0.000001249 36 1 0.000000722 -0.000000178 0.000000194 37 1 -0.000000911 -0.000000437 -0.000000543 38 1 0.000000172 -0.000000660 -0.000000263 39 1 0.000001345 -0.000000782 0.000000148 40 1 0.000003363 -0.000000445 0.000001101 41 1 0.000002160 -0.000000295 0.000000693 42 1 0.000000037 -0.000001115 -0.000000536 43 1 -0.000000870 -0.000001417 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000021 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 56 DE= -4.82D-11 DEPred=-5.74D-12 R= 8.40D+00 Trust test= 8.40D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00092 0.00349 0.00517 0.00610 0.01001 Eigenvalues --- 0.01170 0.01353 0.01516 0.01621 0.01839 Eigenvalues --- 0.01857 0.01875 0.01950 0.02071 0.02118 Eigenvalues --- 0.02124 0.02158 0.02183 0.02188 0.02220 Eigenvalues --- 0.02225 0.02228 0.02254 0.02257 0.02263 Eigenvalues --- 0.02289 0.02367 0.02481 0.02487 0.02504 Eigenvalues --- 0.02685 0.03597 0.04645 0.05145 0.05487 Eigenvalues --- 0.05579 0.06428 0.06510 0.07251 0.07395 Eigenvalues --- 0.07960 0.08352 0.09144 0.11970 0.12743 Eigenvalues --- 0.14425 0.15746 0.15894 0.15961 0.15980 Eigenvalues --- 0.16003 0.16005 0.16013 0.16062 0.16091 Eigenvalues --- 0.16135 0.16662 0.19872 0.21772 0.22092 Eigenvalues --- 0.22868 0.23008 0.23093 0.23675 0.23814 Eigenvalues --- 0.23900 0.24293 0.24622 0.24892 0.25024 Eigenvalues --- 0.25123 0.25674 0.25859 0.26084 0.26580 Eigenvalues --- 0.28579 0.28926 0.32930 0.33873 0.34716 Eigenvalues --- 0.34906 0.35413 0.35534 0.35778 0.35843 Eigenvalues --- 0.35876 0.35918 0.35958 0.36149 0.36321 Eigenvalues --- 0.36413 0.36480 0.36793 0.38359 0.40676 Eigenvalues --- 0.41148 0.41504 0.42035 0.42497 0.42969 Eigenvalues --- 0.43858 0.45427 0.45650 0.46240 0.46724 Eigenvalues --- 0.47013 0.47146 0.47528 0.48059 0.49967 Eigenvalues --- 0.50082 0.52064 0.52222 0.52549 0.53612 Eigenvalues --- 0.53882 0.54986 0.55923 0.57049 0.57946 Eigenvalues --- 0.60618 0.67392 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.78341326D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21910182D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 -0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94792 D33 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05172 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00007 0.00007 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06370 D82 -3.07689 0.00000 0.00000 0.00007 0.00007 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000042 0.000004 NO Predicted change in Energy=-9.293746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344308 7.762072 2 9 0 -0.192793 7.364514 1.408815 3 9 0 2.988642 10.101256 4.849802 4 8 0 2.753297 5.899695 5.089459 5 1 0 1.810208 5.708275 5.017220 6 7 0 4.879504 6.223218 1.535625 7 7 0 4.822765 8.231658 2.565765 8 7 0 4.702744 7.230412 3.465417 9 7 0 1.899190 7.717135 8.766761 10 7 0 -0.129055 9.168653 15.927191 11 6 0 4.929761 7.575329 1.428897 12 6 0 4.726988 6.045082 2.832382 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057336 4.144989 16 6 0 1.276532 7.346207 3.234051 17 6 0 0.555201 8.056955 2.292425 18 6 0 0.538597 9.448516 2.268180 19 6 0 1.343691 10.156668 3.144538 20 6 0 2.093882 9.443101 4.035542 21 6 0 2.584505 7.821475 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084715 6.438181 12.147086 27 6 0 0.722435 6.908535 13.395457 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744783 9.175768 12.537570 30 6 0 1.106490 8.695416 11.294132 31 6 0 0.175609 8.770772 14.882164 32 1 0 5.055384 8.089309 0.490455 33 1 0 4.634177 5.108347 3.353486 34 1 0 1.258244 6.267571 3.202135 35 1 0 -0.146266 9.934194 1.579230 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648493 4.628802 9.985845 38 1 0 1.217953 5.374853 12.012026 39 1 0 0.573501 6.221116 14.214754 40 1 0 0.611120 10.235621 12.696356 41 1 0 1.258224 9.376600 10.470342 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020849 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801022 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200658 5.440433 4.153933 4.669823 7 N 6.484101 5.219798 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618897 2.865076 3.618253 9 N 2.598338 7.657683 4.713120 4.189885 4.254703 10 N 9.320711 14.630182 11.545489 11.681201 11.608722 11 C 7.235834 5.126930 4.674488 4.576512 5.108185 12 C 5.568775 5.288827 4.852255 3.001831 3.659858 13 C 4.246924 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479379 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063958 2.369917 3.618503 5.045656 4.812860 19 C 6.728440 3.629001 2.369992 4.887896 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843059 2.389683 2.694992 22 C 1.766721 6.672469 4.150845 2.852210 2.984232 23 C 1.677169 8.417664 6.559729 4.407526 4.361109 24 C 2.557299 8.559296 6.029031 4.879372 4.869721 25 C 3.983313 9.786930 7.035961 6.335607 6.300970 26 C 4.663071 10.853598 8.384116 7.272155 7.203756 27 C 6.038596 12.030177 9.399860 8.609980 8.533390 28 C 6.743145 12.242470 9.258687 9.102422 9.042740 29 C 6.300893 11.314101 8.061836 8.380999 8.349510 30 C 4.997514 10.058773 6.859173 7.001856 6.986977 31 C 8.165206 13.551547 10.503886 10.525427 10.457912 32 H 8.268944 5.376995 5.227167 5.589710 6.057399 33 H 5.025472 5.672008 5.465884 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435674 1.977879 35 H 8.059596 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623824 5.177872 5.087107 38 H 4.369672 10.880121 8.761944 7.110181 7.027749 39 H 6.720189 12.879699 10.420686 9.387536 9.294465 40 H 7.134681 11.674679 8.199943 9.014103 8.994654 41 H 4.954285 9.394957 5.925364 6.578602 6.595289 42 H 4.882743 6.213413 2.330155 3.293170 4.059347 43 H 3.902822 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520258 14.280273 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636940 12.034583 16 C 4.138497 3.715695 3.435966 5.579980 12.900108 17 C 4.757619 4.279875 4.388757 6.621089 13.697114 18 C 5.457350 4.463563 4.867595 6.861520 13.678182 19 C 5.528346 4.018034 4.466450 6.153804 12.905091 20 C 4.937299 3.327858 3.468025 5.039970 12.100747 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837244 1.340469 8.877946 23 C 8.453264 7.934173 6.807166 2.298117 7.752102 24 C 8.844082 7.969740 6.992064 1.332971 6.837549 25 C 10.264085 9.270736 8.353269 2.431061 5.370234 26 C 11.271635 10.439890 9.438705 3.704820 4.818496 27 C 12.585964 11.655282 10.702904 4.843904 3.498978 28 C 12.976308 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378691 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319811 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986571 4.119273 3.586218 5.785940 13.125087 35 H 6.247529 5.344450 5.863534 7.794860 14.368379 36 H 6.181735 4.673869 4.143966 2.545962 9.701691 37 H 9.186284 8.838222 7.655900 3.329687 7.685670 38 H 11.130214 10.506562 9.414425 4.059816 5.615680 39 H 13.390369 12.561746 11.559307 5.803115 3.480517 40 H 12.604777 11.152699 10.534843 4.841861 3.482035 41 H 10.143306 8.746381 8.095667 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612349 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426261 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424749 22 C 6.771309 5.503597 3.564745 2.556191 3.607865 23 C 8.788089 7.188153 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325550 9.034229 6.989847 6.140868 7.021121 26 C 11.443647 10.009216 8.100945 7.267669 8.221877 27 C 12.702156 11.329632 9.336431 8.525508 9.416484 28 C 12.948792 11.758381 9.598525 8.809876 9.571114 29 C 11.978233 10.947595 8.687382 7.912680 8.567757 30 C 10.639307 9.577760 7.348191 6.542541 7.240137 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281897 3.495483 3.790414 2.785412 2.174664 35 H 5.599365 6.359574 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626531 7.915492 6.516596 5.651035 6.785041 38 H 11.429008 9.850299 8.137400 7.309227 8.353973 39 H 13.575309 12.117790 10.211549 9.408158 10.342661 40 H 12.356514 11.480374 9.142537 8.407971 8.942004 41 H 9.923330 9.026061 6.718912 5.936233 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844045 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665603 6.082659 5.489169 4.282133 23 C 6.431180 7.629162 8.223996 7.788546 6.641305 24 C 6.545373 7.634436 7.998965 7.393612 6.290134 25 C 7.850308 8.852062 9.098717 8.430219 7.405387 26 C 8.961223 10.000758 10.341816 9.743721 8.708910 27 C 10.185910 11.163519 11.414972 10.771150 9.793513 28 C 10.427609 11.304075 11.386126 10.646331 9.752009 29 C 9.496606 10.307798 10.275080 9.463082 8.612550 30 C 8.173994 9.041144 9.075101 8.282958 7.363497 31 C 11.786431 12.615671 12.637392 11.876742 11.035443 32 H 4.728556 4.847658 5.040746 5.009471 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854926 4.842635 3.901277 2.687328 37 H 7.287618 8.493306 9.166454 8.800778 7.666939 38 H 8.996806 10.104630 10.582948 10.075411 8.996787 39 H 11.060557 12.062859 12.374892 11.774185 10.784669 40 H 9.915983 10.629746 10.458090 9.580194 8.822492 41 H 7.515766 8.313485 8.233984 7.367714 6.489175 42 H 4.060750 5.004496 5.088611 4.185813 2.943582 43 H 4.396090 5.619593 6.097229 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012267 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250609 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667106 7.264843 8.713820 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010990 7.081356 9.173828 8.918120 9.959525 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684277 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524691 5.229447 5.430405 6.752134 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424552 13.664105 13.857842 12.841132 11.518705 33 H 9.575727 10.926280 11.472342 10.771198 9.400292 34 H 8.948261 10.227499 10.609009 9.791404 8.449726 35 H 11.198973 12.228347 12.148263 11.020635 9.873362 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204785 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385281 2.139483 1.079659 42 H 8.258721 9.408737 9.522624 8.511986 7.226625 43 H 7.750188 9.004265 9.370704 8.570122 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994214 5.009013 3.572622 0.000000 35 H 13.357590 5.625495 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828832 37 H 6.580216 10.665105 7.289202 6.989748 10.101462 38 H 4.566885 12.443502 9.311924 8.855097 11.466992 39 H 2.665426 14.557947 11.648798 11.033984 13.189445 40 H 2.667060 13.165948 11.391363 10.310403 11.146972 41 H 4.582931 10.755171 8.959056 7.905244 9.018612 42 H 10.845855 4.578993 3.826620 4.525708 6.122092 43 H 10.746816 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424132 10.335899 8.854401 43 H 3.371639 6.048258 7.698142 9.818781 9.106272 41 42 43 41 H 0.000000 42 H 6.495016 0.000000 43 H 6.738164 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356118 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426296336 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074386056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000063 0.000035 -0.000019 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2003 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2688 2460. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001141 -0.000000252 -0.000000544 2 9 -0.000001787 0.000002780 0.000000643 3 9 0.000000959 -0.000000006 0.000000384 4 8 -0.000001594 0.000000076 -0.000000599 5 1 -0.000001733 0.000000665 -0.000000339 6 7 -0.000002454 -0.000000374 -0.000001163 7 7 -0.000000905 -0.000000593 -0.000000634 8 7 -0.000001261 -0.000000735 -0.000000868 9 7 0.000000633 -0.000000293 0.000000107 10 7 0.000003675 -0.000000762 0.000001052 11 6 -0.000001644 -0.000000405 -0.000000820 12 6 -0.000002166 -0.000000588 -0.000001128 13 6 -0.000000678 -0.000000908 -0.000000694 14 6 -0.000000693 -0.000000029 -0.000000332 15 6 -0.000000508 0.000000662 0.000000196 16 6 -0.000001229 0.000001443 0.000000216 17 6 -0.000001095 0.000002110 0.000000589 18 6 -0.000000255 0.000002097 0.000000925 19 6 0.000000445 0.000001532 0.000000839 20 6 0.000000286 0.000000686 0.000000476 21 6 0.000000019 -0.000000133 -0.000000083 22 6 -0.000000114 -0.000000237 -0.000000099 23 6 -0.000000519 -0.000000372 -0.000000437 24 6 0.000000416 -0.000000362 -0.000000020 25 6 0.000001066 -0.000000450 0.000000183 26 6 0.000000851 -0.000000601 0.000000041 27 6 0.000001501 -0.000000692 0.000000265 28 6 0.000002433 -0.000000624 0.000000644 29 6 0.000002688 -0.000000469 0.000000799 30 6 0.000002003 -0.000000414 0.000000573 31 6 0.000003109 -0.000000690 0.000000921 32 1 -0.000001614 -0.000000241 -0.000000742 33 1 -0.000002600 -0.000000672 -0.000001337 34 1 -0.000001930 0.000001454 -0.000000048 35 1 -0.000000146 0.000002718 0.000001261 36 1 0.000000714 -0.000000196 0.000000189 37 1 -0.000000914 -0.000000422 -0.000000580 38 1 0.000000135 -0.000000639 -0.000000242 39 1 0.000001331 -0.000000783 0.000000144 40 1 0.000003375 -0.000000431 0.000001107 41 1 0.000002183 -0.000000299 0.000000713 42 1 0.000000039 -0.000001125 -0.000000531 43 1 -0.000000879 -0.000001427 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000019 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 57 DE= 4.14D-11 DEPred=-9.29D-12 R=-4.45D+00 Trust test=-4.45D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00328 0.00513 0.00615 0.01009 Eigenvalues --- 0.01170 0.01352 0.01521 0.01620 0.01840 Eigenvalues --- 0.01861 0.01876 0.01945 0.02075 0.02118 Eigenvalues --- 0.02124 0.02164 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02257 0.02264 Eigenvalues --- 0.02290 0.02366 0.02481 0.02488 0.02504 Eigenvalues --- 0.02687 0.03602 0.04650 0.05147 0.05490 Eigenvalues --- 0.05579 0.06423 0.06520 0.07254 0.07421 Eigenvalues --- 0.07963 0.08355 0.09149 0.12018 0.12755 Eigenvalues --- 0.14528 0.15749 0.15902 0.15959 0.15984 Eigenvalues --- 0.16003 0.16005 0.16013 0.16064 0.16095 Eigenvalues --- 0.16136 0.16673 0.19848 0.21805 0.22103 Eigenvalues --- 0.22866 0.23008 0.23100 0.23677 0.23816 Eigenvalues --- 0.23917 0.24313 0.24627 0.24900 0.25025 Eigenvalues --- 0.25123 0.25681 0.25860 0.26102 0.26587 Eigenvalues --- 0.28589 0.28947 0.32943 0.33914 0.34725 Eigenvalues --- 0.34905 0.35411 0.35536 0.35779 0.35843 Eigenvalues --- 0.35876 0.35918 0.35958 0.36153 0.36321 Eigenvalues --- 0.36415 0.36485 0.36795 0.38360 0.40688 Eigenvalues --- 0.41169 0.41494 0.42144 0.42503 0.42969 Eigenvalues --- 0.43880 0.45428 0.45677 0.46242 0.46727 Eigenvalues --- 0.47005 0.47144 0.47532 0.48028 0.49975 Eigenvalues --- 0.50100 0.52163 0.52217 0.52550 0.53617 Eigenvalues --- 0.53867 0.55000 0.55953 0.57065 0.57960 Eigenvalues --- 0.60628 0.67427 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.82117526D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06794836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 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2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00008 -0.00008 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.133362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233364 5.344307 7.762078 2 9 0 -0.192810 7.364479 1.408842 3 9 0 2.988630 10.101256 4.849797 4 8 0 2.753325 5.899694 5.089464 5 1 0 1.810238 5.708265 5.017228 6 7 0 4.879504 6.223236 1.535614 7 7 0 4.822748 8.231676 2.565753 8 7 0 4.702748 7.230429 3.465407 9 7 0 1.899202 7.717133 8.766762 10 7 0 -0.129082 9.168661 15.927178 11 6 0 4.929743 7.575348 1.428885 12 6 0 4.727001 6.045099 2.832372 13 6 0 4.435490 7.514603 4.850570 14 6 0 2.939413 7.292769 5.172215 15 6 0 2.056325 8.057327 4.144995 16 6 0 1.276531 7.346188 3.234066 17 6 0 0.555186 8.056928 2.292445 18 6 0 0.538568 9.448490 2.268198 19 6 0 1.343663 10.156651 3.144547 20 6 0 2.093869 9.443092 4.035546 21 6 0 2.584521 7.821475 6.499731 22 6 0 2.229494 7.105356 7.620685 23 6 0 1.796175 5.502945 9.373474 24 6 0 1.660174 6.848507 9.749190 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084632 6.438176 12.147065 27 6 0 0.722345 6.908532 13.395433 28 6 0 0.550617 8.280955 13.594272 29 6 0 0.744858 9.175777 12.537584 30 6 0 1.106571 8.695423 11.294147 31 6 0 0.175590 8.770778 14.882154 32 1 0 5.055352 8.089329 0.490441 33 1 0 4.634206 5.108364 3.353477 34 1 0 1.258252 6.267552 3.202152 35 1 0 -0.146306 9.934160 1.579254 36 1 0 2.592013 8.895555 6.618912 37 1 0 1.648526 4.628799 9.985849 38 1 0 1.217803 5.374842 12.011991 39 1 0 0.573343 6.221109 14.214713 40 1 0 0.611256 10.235636 12.696383 41 1 0 1.258371 9.376611 10.470373 42 1 0 4.713463 8.545395 5.033821 43 1 0 5.020870 6.851124 5.483610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094435 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214965 0.000000 5 H 2.801017 4.446988 4.551375 0.965027 0.000000 6 N 6.822274 5.200662 5.440428 4.153933 4.669821 7 N 6.484104 5.219799 3.475080 4.011205 4.631690 8 N 5.302518 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657667 4.713121 4.189885 4.254700 10 N 9.320713 14.630147 11.545485 11.681201 11.608717 11 C 7.235837 5.126931 4.674480 4.576510 5.108182 12 C 5.568782 5.288832 4.852252 3.001833 3.659858 13 C 4.246931 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524942 3.609041 2.354482 2.456260 2.517825 16 C 5.042415 2.343233 3.623847 2.777727 2.479376 17 C 6.331783 1.348976 4.079336 4.160384 3.809964 18 C 7.063948 2.369917 3.618503 5.045656 4.812858 19 C 6.728433 3.629001 2.369992 4.887896 4.848997 20 C 5.541347 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672458 4.150846 2.852210 2.984230 23 C 1.677169 8.417643 6.559730 4.407526 4.361104 24 C 2.557299 8.559275 6.029032 4.879373 4.869716 25 C 3.983314 9.786904 7.035961 6.335607 6.300965 26 C 4.663073 10.853540 8.384121 7.272155 7.203738 27 C 6.038598 12.030118 9.399863 8.609980 8.533373 28 C 6.743147 12.242439 9.258685 9.102423 9.042735 29 C 6.300894 11.314102 8.061829 8.381000 8.349516 30 C 4.997515 10.058780 6.859166 7.001857 6.986986 31 C 8.165208 13.551513 10.503882 10.525427 10.457907 32 H 8.268945 5.376995 5.227157 5.589708 6.057395 33 H 5.025482 5.672014 5.465882 2.679098 3.332078 34 H 4.753540 2.554367 4.517325 2.435674 1.977876 35 H 8.059584 2.575745 4.533453 6.083285 5.788430 36 H 3.747908 6.102808 2.177335 3.367554 3.651765 37 H 2.408142 9.189097 7.623824 5.177871 5.087100 38 H 4.369674 10.880039 8.761954 7.110181 7.027720 39 H 6.720190 12.879620 10.420691 9.387535 9.294442 40 H 7.134682 11.674700 8.199931 9.014104 8.994668 41 H 4.954286 9.394996 5.925351 6.578604 6.595310 42 H 4.882749 6.213417 2.330154 3.293170 4.059347 43 H 3.902833 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520263 14.280274 13.505520 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783003 14.311258 13 C 3.585207 2.425809 1.439048 4.670154 12.093902 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259472 3.190220 2.854673 4.636933 12.034570 16 C 4.138499 3.715695 3.435968 5.579969 12.900087 17 C 4.757620 4.279875 4.388760 6.621075 13.697084 18 C 5.457350 4.463561 4.867597 6.861506 13.678150 19 C 5.528344 4.018030 4.466450 6.153793 12.905066 20 C 4.937296 3.327853 3.468023 5.039964 12.100732 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791882 4.837248 1.340468 8.877946 23 C 8.453270 7.934178 6.807174 2.298117 7.752105 24 C 8.844088 7.969743 6.992071 1.332971 6.837549 25 C 10.264090 9.270739 8.353276 2.431061 5.370234 26 C 11.271652 10.439909 9.438730 3.704822 4.818496 27 C 12.585980 11.655298 10.702927 4.843905 3.498978 28 C 12.976313 11.827162 10.997168 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497889 8.738872 2.823649 4.818274 31 C 14.378696 13.174993 12.377801 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319808 33 H 2.146564 3.226629 2.126120 6.602240 14.045386 34 H 3.986575 4.119274 3.586221 5.785930 13.125068 35 H 6.247530 5.344449 5.863536 7.794844 14.368341 36 H 6.181733 4.673865 4.143965 2.545962 9.701688 37 H 9.186290 8.838226 7.655908 3.329687 7.685676 38 H 11.130242 10.506595 9.414464 4.059820 5.615679 39 H 13.390391 12.561771 11.559339 5.803117 3.480517 40 H 12.604763 11.152676 10.534823 4.841857 3.482036 41 H 10.143288 8.746352 8.095640 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747729 11.937500 43 H 4.000112 3.234048 2.078033 4.612360 11.872704 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983226 3.592291 2.540239 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484909 4.662941 4.679197 3.815961 2.384400 18 C 4.847218 5.426263 5.059107 4.341026 2.785909 19 C 4.739893 5.333787 4.410252 3.854825 2.432271 20 C 4.280809 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424746 22 C 6.771309 5.503602 3.564750 2.556191 3.607860 23 C 8.788093 7.188162 5.609760 4.707550 5.824906 24 C 8.969162 7.608763 5.669440 4.773104 5.746754 25 C 10.325553 9.034237 6.989856 6.140868 7.021112 26 C 11.443663 10.009239 8.100974 7.267673 8.221858 27 C 12.702169 11.329653 9.336458 8.525510 9.416465 28 C 12.948794 11.758390 9.598534 8.809875 9.571102 29 C 11.978223 10.947591 8.687373 7.912676 8.567754 30 C 10.639295 9.577754 7.348179 6.542538 7.240136 31 C 14.318570 13.165937 10.970752 10.203241 10.923953 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599364 6.359577 6.127693 5.422913 3.867443 36 H 5.843313 5.198188 2.903872 2.186902 2.666431 37 H 9.626535 7.915501 6.516604 5.651035 6.785033 38 H 11.429035 9.850336 8.137446 7.309235 8.353949 39 H 13.575330 12.117819 10.211586 9.408162 10.342637 40 H 12.356494 11.480360 9.142514 8.407965 8.942006 41 H 9.923307 9.026042 6.718880 5.936226 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549831 4.677060 4.973828 4.272005 2.990416 22 C 4.495394 5.665593 6.082649 5.489162 4.282128 23 C 6.431167 7.629145 8.223980 7.788534 6.641298 24 C 6.545359 7.634418 7.998947 7.393599 6.290127 25 C 7.850292 8.852041 9.098695 8.430202 7.405378 26 C 8.961187 10.000711 10.341769 9.743689 8.708893 27 C 10.185875 11.163472 11.414925 10.771117 9.793495 28 C 10.427590 11.304049 11.386099 10.646310 9.751996 29 C 9.496606 10.307797 10.275077 9.463076 8.612545 30 C 8.173998 9.041148 9.075103 8.282957 7.363495 31 C 11.786411 12.615643 12.637362 11.876719 11.035429 32 H 4.728553 4.847655 5.040742 5.009464 4.813608 33 H 4.036842 5.143756 6.065375 6.029638 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287604 8.493288 9.166437 8.800767 7.666932 38 H 8.996756 10.104565 10.582885 10.075371 8.996767 39 H 11.060511 12.062796 12.374830 11.774144 10.784647 40 H 9.915994 10.629762 10.458103 9.580199 8.822491 41 H 7.515790 8.313516 8.234013 7.367731 6.489181 42 H 4.060753 5.004499 5.088615 4.185815 2.943584 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788992 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502946 7.732661 9.809173 9.939382 11.272769 33 H 4.632611 5.289583 6.667118 7.264855 8.713832 34 H 3.879135 4.600941 6.241730 6.585041 7.952680 35 H 6.010986 7.081345 9.173808 8.918099 9.959498 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638505 3.393213 40 H 6.936890 6.179000 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049764 5.868280 7.063604 43 H 2.812451 3.524699 5.229463 5.430420 6.752151 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664115 13.857840 12.841120 11.518693 33 H 9.575754 10.926304 11.472354 10.771197 9.400290 34 H 8.948225 10.227464 10.608992 9.791406 8.449731 35 H 11.198917 12.228289 12.148229 11.020631 9.873365 36 H 6.234692 7.305145 7.293879 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291784 4.306134 38 H 1.080120 2.124052 3.375536 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258754 9.408766 9.522633 8.511971 7.226608 43 H 7.750234 9.004307 9.370721 8.570113 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211766 0.000000 33 H 12.891971 4.154575 0.000000 34 H 11.994196 5.009013 3.572629 0.000000 35 H 13.357553 5.625492 7.020646 4.248599 0.000000 36 H 8.610217 6.654036 5.401522 4.512158 5.828829 37 H 6.580222 10.665107 7.289213 6.989733 10.101442 38 H 4.566884 12.443525 9.311964 8.855045 11.466917 39 H 2.665426 14.557963 11.648831 11.033937 13.189370 40 H 2.667060 13.165927 11.391353 10.310417 11.146988 41 H 4.582931 10.755148 8.959040 7.905270 9.018647 42 H 10.845863 4.578994 3.826620 4.525711 6.122096 43 H 10.746834 5.144519 2.779242 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944345 2.472205 42 H 2.671268 7.018272 8.424185 10.335941 8.854370 43 H 3.371640 6.048272 7.698213 9.818838 9.106245 41 42 43 41 H 0.000000 42 H 6.494973 0.000000 43 H 6.738122 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0430129932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0078219621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000072 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001172 -0.000000223 -0.000000553 2 9 -0.000001770 0.000002788 0.000000633 3 9 0.000000903 -0.000000051 0.000000328 4 8 -0.000001561 0.000000020 -0.000000581 5 1 -0.000001730 0.000000701 -0.000000334 6 7 -0.000002457 -0.000000366 -0.000001194 7 7 -0.000000850 -0.000000630 -0.000000648 8 7 -0.000001312 -0.000000823 -0.000000912 9 7 0.000000652 -0.000000277 0.000000039 10 7 0.000003694 -0.000000756 0.000001075 11 6 -0.000001658 -0.000000316 -0.000000878 12 6 -0.000002129 -0.000000577 -0.000001009 13 6 -0.000000716 -0.000000935 -0.000000615 14 6 -0.000000742 -0.000000019 -0.000000220 15 6 -0.000000497 0.000000746 0.000000145 16 6 -0.000001281 0.000001472 0.000000138 17 6 -0.000001112 0.000002177 0.000000596 18 6 -0.000000211 0.000002089 0.000000970 19 6 0.000000489 0.000001292 0.000000912 20 6 0.000000307 0.000000854 0.000000440 21 6 0.000000037 -0.000000244 -0.000000175 22 6 -0.000000034 -0.000000176 -0.000000107 23 6 -0.000000541 -0.000000360 -0.000000425 24 6 0.000000301 -0.000000408 0.000000079 25 6 0.000001115 -0.000000435 0.000000200 26 6 0.000000865 -0.000000600 0.000000004 27 6 0.000001533 -0.000000613 0.000000300 28 6 0.000002452 -0.000000650 0.000000604 29 6 0.000002628 -0.000000477 0.000000844 30 6 0.000002005 -0.000000451 0.000000566 31 6 0.000003077 -0.000000695 0.000000888 32 1 -0.000001603 -0.000000241 -0.000000763 33 1 -0.000002618 -0.000000672 -0.000001326 34 1 -0.000001938 0.000001457 -0.000000030 35 1 -0.000000158 0.000002720 0.000001246 36 1 0.000000720 -0.000000169 0.000000197 37 1 -0.000000911 -0.000000443 -0.000000534 38 1 0.000000179 -0.000000666 -0.000000268 39 1 0.000001347 -0.000000783 0.000000151 40 1 0.000003361 -0.000000446 0.000001102 41 1 0.000002155 -0.000000292 0.000000690 42 1 0.000000041 -0.000001109 -0.000000538 43 1 -0.000000861 -0.000001413 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000031 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 58 DE= 5.91D-12 DEPred=-1.13D-11 R=-5.22D-01 Trust test=-5.22D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00352 0.00518 0.00610 0.00998 Eigenvalues --- 0.01170 0.01353 0.01515 0.01621 0.01839 Eigenvalues --- 0.01857 0.01874 0.01952 0.02071 0.02118 Eigenvalues --- 0.02124 0.02157 0.02183 0.02188 0.02220 Eigenvalues --- 0.02225 0.02229 0.02254 0.02257 0.02264 Eigenvalues --- 0.02290 0.02368 0.02481 0.02487 0.02504 Eigenvalues --- 0.02688 0.03598 0.04644 0.05140 0.05486 Eigenvalues --- 0.05579 0.06431 0.06510 0.07252 0.07390 Eigenvalues --- 0.07959 0.08351 0.09141 0.11963 0.12740 Eigenvalues --- 0.14397 0.15746 0.15892 0.15960 0.15980 Eigenvalues --- 0.16003 0.16004 0.16013 0.16062 0.16091 Eigenvalues --- 0.16136 0.16668 0.19879 0.21751 0.22089 Eigenvalues --- 0.22864 0.23007 0.23093 0.23677 0.23815 Eigenvalues --- 0.23897 0.24290 0.24628 0.24892 0.25023 Eigenvalues --- 0.25125 0.25678 0.25859 0.26100 0.26602 Eigenvalues --- 0.28588 0.28951 0.32936 0.33865 0.34716 Eigenvalues --- 0.34906 0.35412 0.35535 0.35777 0.35843 Eigenvalues --- 0.35877 0.35918 0.35958 0.36151 0.36322 Eigenvalues --- 0.36416 0.36483 0.36792 0.38350 0.40683 Eigenvalues --- 0.41147 0.41506 0.42018 0.42504 0.42969 Eigenvalues --- 0.43855 0.45420 0.45644 0.46241 0.46723 Eigenvalues --- 0.46995 0.47143 0.47534 0.47999 0.49981 Eigenvalues --- 0.50091 0.52055 0.52225 0.52550 0.53614 Eigenvalues --- 0.53879 0.54974 0.55943 0.57071 0.57964 Eigenvalues --- 0.60626 0.67341 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.65513058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45326 0.54674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 0.00000 2.53312 R14 2.51895 0.00000 -0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 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D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.200956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292432 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217886 5.374848 12.012010 39 1 0 0.573431 6.221113 14.214736 40 1 0 0.611181 10.235627 12.696368 41 1 0 1.258290 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417657 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420688 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279877 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612353 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021118 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431176 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307799 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728557 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996785 10.104602 10.582921 10.075393 8.996779 39 H 11.060538 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511978 7.226617 43 H 7.750207 9.004283 9.370710 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855075 11.466959 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310411 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048262 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427406633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075496357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000040 0.000022 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2688 2460. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3051 2904. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000244 -0.000000556 2 9 -0.000001783 0.000002787 0.000000651 3 9 0.000000964 0.000000008 0.000000381 4 8 -0.000001590 0.000000079 -0.000000584 5 1 -0.000001734 0.000000671 -0.000000350 6 7 -0.000002453 -0.000000376 -0.000001146 7 7 -0.000000903 -0.000000606 -0.000000633 8 7 -0.000001251 -0.000000733 -0.000000845 9 7 0.000000637 -0.000000278 0.000000097 10 7 0.000003673 -0.000000760 0.000001066 11 6 -0.000001647 -0.000000394 -0.000000833 12 6 -0.000002174 -0.000000593 -0.000001137 13 6 -0.000000661 -0.000000912 -0.000000707 14 6 -0.000000702 -0.000000041 -0.000000309 15 6 -0.000000532 0.000000695 0.000000156 16 6 -0.000001242 0.000001439 0.000000215 17 6 -0.000001089 0.000002119 0.000000594 18 6 -0.000000238 0.000002127 0.000000937 19 6 0.000000442 0.000001445 0.000000840 20 6 0.000000271 0.000000710 0.000000457 21 6 0.000000020 -0.000000162 -0.000000072 22 6 -0.000000092 -0.000000221 -0.000000126 23 6 -0.000000550 -0.000000380 -0.000000406 24 6 0.000000394 -0.000000374 -0.000000037 25 6 0.000001082 -0.000000455 0.000000203 26 6 0.000000847 -0.000000606 0.000000059 27 6 0.000001509 -0.000000657 0.000000271 28 6 0.000002424 -0.000000618 0.000000664 29 6 0.000002669 -0.000000491 0.000000822 30 6 0.000002000 -0.000000393 0.000000584 31 6 0.000003125 -0.000000706 0.000000854 32 1 -0.000001611 -0.000000239 -0.000000743 33 1 -0.000002598 -0.000000673 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002715 0.000001264 36 1 0.000000722 -0.000000197 0.000000189 37 1 -0.000000913 -0.000000425 -0.000000559 38 1 0.000000152 -0.000000650 -0.000000256 39 1 0.000001335 -0.000000780 0.000000139 40 1 0.000003373 -0.000000438 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001127 -0.000000530 43 1 -0.000000883 -0.000001425 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 59 DE= -2.27D-12 DEPred=-1.20D-11 R= 1.89D-01 Trust test= 1.89D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00327 0.00513 0.00615 0.01009 Eigenvalues --- 0.01169 0.01352 0.01521 0.01621 0.01840 Eigenvalues --- 0.01859 0.01877 0.01947 0.02074 0.02118 Eigenvalues --- 0.02124 0.02164 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02228 0.02254 0.02257 0.02266 Eigenvalues --- 0.02290 0.02367 0.02481 0.02488 0.02504 Eigenvalues --- 0.02690 0.03603 0.04652 0.05144 0.05490 Eigenvalues --- 0.05579 0.06426 0.06526 0.07255 0.07423 Eigenvalues --- 0.07962 0.08355 0.09149 0.12018 0.12755 Eigenvalues --- 0.14524 0.15751 0.15901 0.15959 0.15984 Eigenvalues --- 0.16003 0.16004 0.16013 0.16065 0.16094 Eigenvalues --- 0.16138 0.16681 0.19846 0.21792 0.22101 Eigenvalues --- 0.22867 0.23006 0.23102 0.23681 0.23813 Eigenvalues --- 0.23922 0.24316 0.24636 0.24898 0.25023 Eigenvalues --- 0.25129 0.25682 0.25861 0.26117 0.26609 Eigenvalues --- 0.28599 0.28974 0.32950 0.33919 0.34724 Eigenvalues --- 0.34904 0.35411 0.35537 0.35778 0.35844 Eigenvalues --- 0.35876 0.35919 0.35958 0.36156 0.36323 Eigenvalues --- 0.36418 0.36490 0.36802 0.38366 0.40696 Eigenvalues --- 0.41177 0.41492 0.42167 0.42510 0.42969 Eigenvalues --- 0.43884 0.45427 0.45688 0.46243 0.46727 Eigenvalues --- 0.46986 0.47146 0.47541 0.47975 0.49996 Eigenvalues --- 0.50108 0.52171 0.52221 0.52550 0.53618 Eigenvalues --- 0.53853 0.55002 0.55977 0.57086 0.57980 Eigenvalues --- 0.60643 0.67426 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.47500930D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03168177D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 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0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08829 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.835135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192807 7.364484 1.408836 3 9 0 2.988630 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810233 5.708266 5.017227 6 7 0 4.879506 6.223233 1.535617 7 7 0 4.822752 8.231673 2.565756 8 7 0 4.702747 7.230427 3.465409 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129076 9.168660 15.927180 11 6 0 4.929748 7.575345 1.428888 12 6 0 4.726999 6.045096 2.832374 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234062 17 6 0 0.555188 8.056932 2.292440 18 6 0 0.538572 9.448494 2.268194 19 6 0 1.343667 10.156654 3.144545 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584517 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796171 5.502945 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084645 6.438177 12.147068 27 6 0 0.722360 6.908533 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744847 9.175776 12.537582 30 6 0 1.106559 8.695422 11.294145 31 6 0 0.175594 8.770777 14.882156 32 1 0 5.055360 8.089326 0.490444 33 1 0 4.634201 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202148 35 1 0 -0.146300 9.934165 1.579249 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217826 5.374843 12.011996 39 1 0 0.573367 6.221110 14.214720 40 1 0 0.611236 10.235633 12.696379 41 1 0 1.258349 9.376610 10.470369 42 1 0 4.713461 8.545393 5.033823 43 1 0 5.020866 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153934 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631692 8 N 5.302517 5.311677 3.618894 2.865077 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630155 11.545486 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361104 24 C 2.557299 8.559279 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853550 8.384120 7.272155 7.203741 27 C 6.038597 12.030129 9.399862 8.609980 8.533376 28 C 6.743146 12.242446 9.258685 9.102423 9.042736 29 C 6.300894 11.314104 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859167 7.001857 6.986985 31 C 8.165207 13.551521 10.503883 10.525428 10.457908 32 H 8.268945 5.376997 5.227160 5.589709 6.057397 33 H 5.025480 5.672013 5.465882 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177871 5.087101 38 H 4.369674 10.880053 8.761952 7.110181 7.027724 39 H 6.720190 12.879634 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394992 5.925353 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715696 3.435968 5.579971 12.900092 17 C 4.757621 4.279876 4.388760 6.621078 13.697091 18 C 5.457351 4.463563 4.867597 6.861508 13.678156 19 C 5.528346 4.018032 4.466450 6.153795 12.905071 20 C 4.937298 3.327855 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747444 2.370650 9.902289 22 C 6.695430 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986575 4.119274 3.586221 5.785932 13.125072 35 H 6.247531 5.344451 5.863536 7.794847 14.368348 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506589 9.414458 4.059820 5.615680 39 H 13.390388 12.561767 11.559333 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841858 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847221 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564748 2.556191 3.607861 23 C 8.788093 7.188161 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989854 6.140868 7.021114 26 C 11.443660 10.009235 8.100969 7.267672 8.221862 27 C 12.702167 11.329649 9.336453 8.525510 9.416469 28 C 12.948794 11.758388 9.598532 8.809875 9.571105 29 C 11.978224 10.947591 8.687374 7.912677 8.567756 30 C 10.639297 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281899 3.495487 3.790416 2.785412 2.174664 35 H 5.599366 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850329 8.137438 7.309233 8.353953 39 H 13.575327 12.117814 10.211580 9.408161 10.342642 40 H 12.356498 11.480361 9.142517 8.407966 8.942007 41 H 9.923311 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788536 6.641300 24 C 6.545362 7.634422 7.998951 7.393602 6.290128 25 C 7.850296 8.852045 9.098700 8.430205 7.405380 26 C 8.961193 10.000719 10.341777 9.743694 8.708896 27 C 10.185881 11.163480 11.414933 10.771123 9.793498 28 C 10.427594 11.304054 11.386104 10.646314 9.751999 29 C 9.496607 10.307799 10.275079 9.463078 8.612546 30 C 8.173999 9.041149 9.075104 8.282958 7.363496 31 C 11.786416 12.615649 12.637368 11.876723 11.035432 32 H 4.728555 4.847658 5.040745 5.009468 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166440 8.800769 7.666934 38 H 8.996765 10.104576 10.582896 10.075377 8.996770 39 H 11.060519 12.062807 12.374841 11.774151 10.784651 40 H 9.915994 10.629761 10.458103 9.580200 8.822492 41 H 7.515788 8.313513 8.234010 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632610 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585044 7.952684 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430417 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472352 10.771197 9.400289 34 H 8.948231 10.227471 10.608996 9.791407 8.449731 35 H 11.198927 12.228299 12.148235 11.020633 9.873366 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522630 8.511973 7.226610 43 H 7.750226 9.004299 9.370717 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994200 5.009014 3.572627 0.000000 35 H 13.357560 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989737 10.101446 38 H 4.566884 12.443522 9.311957 8.855054 11.466929 39 H 2.665426 14.557961 11.648825 11.033945 13.189383 40 H 2.667060 13.165930 11.391354 10.310417 11.146987 41 H 4.582931 10.755152 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746830 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424176 10.335934 8.854374 43 H 3.371640 6.048269 7.698201 9.818828 9.106248 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428918987 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077008697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000029 -0.000016 0.000009 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2273 1522. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001145 -0.000000240 -0.000000575 2 9 -0.000001780 0.000002789 0.000000644 3 9 0.000000906 -0.000000042 0.000000332 4 8 -0.000001580 0.000000055 -0.000000583 5 1 -0.000001728 0.000000690 -0.000000344 6 7 -0.000002453 -0.000000383 -0.000001156 7 7 -0.000000881 -0.000000597 -0.000000646 8 7 -0.000001271 -0.000000772 -0.000000871 9 7 0.000000637 -0.000000284 0.000000096 10 7 0.000003681 -0.000000756 0.000001077 11 6 -0.000001652 -0.000000360 -0.000000843 12 6 -0.000002161 -0.000000602 -0.000001096 13 6 -0.000000678 -0.000000910 -0.000000663 14 6 -0.000000723 -0.000000071 -0.000000259 15 6 -0.000000527 0.000000784 0.000000134 16 6 -0.000001269 0.000001445 0.000000175 17 6 -0.000001098 0.000002126 0.000000597 18 6 -0.000000226 0.000002120 0.000000945 19 6 0.000000493 0.000001342 0.000000907 20 6 0.000000310 0.000000801 0.000000467 21 6 0.000000030 -0.000000193 -0.000000108 22 6 -0.000000063 -0.000000196 -0.000000138 23 6 -0.000000552 -0.000000363 -0.000000389 24 6 0.000000358 -0.000000383 0.000000013 25 6 0.000001096 -0.000000456 0.000000197 26 6 0.000000858 -0.000000597 0.000000029 27 6 0.000001530 -0.000000655 0.000000274 28 6 0.000002436 -0.000000622 0.000000632 29 6 0.000002648 -0.000000484 0.000000820 30 6 0.000001996 -0.000000424 0.000000580 31 6 0.000003102 -0.000000698 0.000000876 32 1 -0.000001607 -0.000000240 -0.000000751 33 1 -0.000002607 -0.000000669 -0.000001336 34 1 -0.000001931 0.000001451 -0.000000044 35 1 -0.000000152 0.000002723 0.000001247 36 1 0.000000723 -0.000000186 0.000000191 37 1 -0.000000913 -0.000000430 -0.000000553 38 1 0.000000167 -0.000000652 -0.000000257 39 1 0.000001344 -0.000000783 0.000000150 40 1 0.000003365 -0.000000442 0.000001102 41 1 0.000002163 -0.000000297 0.000000695 42 1 0.000000033 -0.000001119 -0.000000534 43 1 -0.000000877 -0.000001421 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000016 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 60 DE= -3.55D-11 DEPred=-1.84D-12 R= 1.93D+01 Trust test= 1.93D+01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00347 0.00518 0.00611 0.01001 Eigenvalues --- 0.01170 0.01353 0.01517 0.01621 0.01840 Eigenvalues --- 0.01860 0.01875 0.01950 0.02073 0.02118 Eigenvalues --- 0.02124 0.02160 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02257 0.02266 Eigenvalues --- 0.02290 0.02368 0.02481 0.02487 0.02504 Eigenvalues --- 0.02691 0.03600 0.04646 0.05137 0.05487 Eigenvalues --- 0.05579 0.06432 0.06512 0.07255 0.07400 Eigenvalues --- 0.07960 0.08351 0.09144 0.11967 0.12744 Eigenvalues --- 0.14423 0.15746 0.15895 0.15960 0.15980 Eigenvalues --- 0.16003 0.16004 0.16013 0.16063 0.16092 Eigenvalues --- 0.16137 0.16676 0.19883 0.21761 0.22092 Eigenvalues --- 0.22864 0.23006 0.23093 0.23680 0.23816 Eigenvalues --- 0.23907 0.24296 0.24637 0.24894 0.25022 Eigenvalues --- 0.25131 0.25681 0.25860 0.26117 0.26620 Eigenvalues --- 0.28596 0.28983 0.32950 0.33865 0.34720 Eigenvalues --- 0.34906 0.35414 0.35536 0.35777 0.35844 Eigenvalues --- 0.35877 0.35919 0.35958 0.36155 0.36323 Eigenvalues --- 0.36419 0.36488 0.36794 0.38360 0.40703 Eigenvalues --- 0.41151 0.41501 0.42057 0.42508 0.42969 Eigenvalues --- 0.43868 0.45422 0.45660 0.46242 0.46726 Eigenvalues --- 0.46979 0.47144 0.47541 0.47953 0.49997 Eigenvalues --- 0.50101 0.52081 0.52225 0.52550 0.53612 Eigenvalues --- 0.53872 0.54979 0.55962 0.57092 0.57978 Eigenvalues --- 0.60640 0.67324 1.28869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.02594910D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.07190898D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 -0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000033 0.000004 NO Predicted change in Energy=-5.590070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233337 5.344308 7.762073 2 9 0 -0.192796 7.364508 1.408818 3 9 0 2.988639 10.101256 4.849801 4 8 0 2.753301 5.899695 5.089460 5 1 0 1.810213 5.708274 5.017221 6 7 0 4.879505 6.223221 1.535624 7 7 0 4.822763 8.231661 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929759 7.575332 1.428896 12 6 0 4.726990 6.045085 2.832381 13 6 0 4.435480 7.514591 4.850577 14 6 0 2.939400 7.292769 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346204 3.234052 17 6 0 0.555199 8.056950 2.292427 18 6 0 0.538592 9.448512 2.268182 19 6 0 1.343686 10.156666 3.144539 20 6 0 2.093880 9.443100 4.035543 21 6 0 2.584507 7.821475 6.499729 22 6 0 2.229477 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373471 24 6 0 1.660163 6.848508 9.749190 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084701 6.438180 12.147083 27 6 0 0.722421 6.908535 13.395453 28 6 0 0.550627 8.280951 13.594278 29 6 0 0.744795 9.175770 12.537573 30 6 0 1.106503 8.695417 11.294134 31 6 0 0.175607 8.770772 14.882163 32 1 0 5.055381 8.089312 0.490453 33 1 0 4.634181 5.108350 3.353485 34 1 0 1.258245 6.267568 3.202138 35 1 0 -0.146272 9.934189 1.579233 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648499 4.628801 9.985846 38 1 0 1.217929 5.374851 12.012020 39 1 0 0.573476 6.221115 14.214747 40 1 0 0.611142 10.235623 12.696361 41 1 0 1.258248 9.376602 10.470347 42 1 0 4.713460 8.545381 5.033829 43 1 0 5.020852 6.851108 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200659 5.440433 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618896 2.865076 3.618253 9 N 2.598338 7.657681 4.713121 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681201 11.608721 11 C 7.235834 5.126931 4.674487 4.576512 5.108185 12 C 5.568775 5.288828 4.852255 3.001831 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389683 2.694992 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029032 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300969 26 C 4.663071 10.853590 8.384117 7.272155 7.203753 27 C 6.038596 12.030169 9.399860 8.609980 8.533387 28 C 6.743145 12.242467 9.258687 9.102422 9.042740 29 C 6.300893 11.314103 8.061835 8.380999 8.349511 30 C 4.997514 10.058776 6.859172 7.001856 6.986979 31 C 8.165206 13.551543 10.503885 10.525427 10.457911 32 H 8.268944 5.376996 5.227166 5.589710 6.057400 33 H 5.025473 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435674 1.977879 35 H 8.059594 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623824 5.177872 5.087106 38 H 4.369672 10.880109 8.761946 7.110181 7.027744 39 H 6.720189 12.879687 10.420687 9.387535 9.294461 40 H 7.134681 11.674684 8.199941 9.014103 8.994657 41 H 4.954285 9.394964 5.925362 6.578603 6.595292 42 H 4.882744 6.213414 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435966 5.579979 12.900106 17 C 4.757619 4.279876 4.388758 6.621087 13.697110 18 C 5.457351 4.463564 4.867596 6.861518 13.678177 19 C 5.528346 4.018034 4.466450 6.153802 12.905087 20 C 4.937299 3.327858 3.468025 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453264 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500453 30 C 10.750620 9.497901 8.738880 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986572 4.119274 3.586218 5.785939 13.125085 35 H 6.247530 5.344451 5.863535 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685671 38 H 11.130218 10.506567 9.414431 4.059817 5.615680 39 H 13.390372 12.561750 11.559311 5.803115 3.480517 40 H 12.604775 11.152696 10.534839 4.841860 3.482035 41 H 10.143303 8.746377 8.095662 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937493 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609752 4.707550 5.824912 24 C 8.969159 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443650 10.009219 8.100949 7.267670 8.221874 27 C 12.702158 11.329635 9.336435 8.525508 9.416481 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639305 9.577759 7.348188 6.542541 7.240137 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599366 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516597 5.651035 6.785040 38 H 11.429012 9.850305 8.137407 7.309228 8.353969 39 H 13.575313 12.117794 10.211555 9.408158 10.342658 40 H 12.356511 11.480371 9.142532 8.407970 8.942005 41 H 9.923326 9.026057 6.718907 5.936232 6.510572 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098715 8.430217 7.405386 26 C 8.961218 10.000752 10.341809 9.743716 8.708907 27 C 10.185905 11.163512 11.414965 10.771145 9.793510 28 C 10.427606 11.304072 11.386123 10.646328 9.752007 29 C 9.496607 10.307799 10.275081 9.463081 8.612550 30 C 8.173996 9.041145 9.075102 8.282959 7.363498 31 C 11.786429 12.615668 12.637388 11.876739 11.035441 32 H 4.728556 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287616 8.493304 9.166452 8.800777 7.666938 38 H 8.996798 10.104620 10.582938 10.075405 8.996784 39 H 11.060550 12.062850 12.374883 11.774179 10.784666 40 H 9.915985 10.629750 10.458093 9.580196 8.822493 41 H 7.515771 8.313491 8.233989 7.367718 6.489177 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600948 6.241742 6.585053 7.952694 35 H 6.010989 7.081355 9.173826 8.918118 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868272 7.063596 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857842 12.841131 11.518703 33 H 9.575731 10.926283 11.472343 10.771197 9.400291 34 H 8.948255 10.227494 10.609007 9.791405 8.449727 35 H 11.198965 12.228339 12.148258 11.020636 9.873363 36 H 6.234688 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258726 9.408741 9.522625 8.511983 7.226622 43 H 7.750195 9.004271 9.370706 8.570120 7.244700 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009014 3.572622 0.000000 35 H 13.357585 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665105 7.289203 6.989746 10.101459 38 H 4.566884 12.443506 9.311930 8.855089 11.466981 39 H 2.665426 14.557949 11.648802 11.033977 13.189434 40 H 2.667060 13.165944 11.391361 10.310406 11.146976 41 H 4.582931 10.755167 8.959053 7.905249 9.018619 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424140 10.335905 8.854395 43 H 3.371639 6.048260 7.698153 9.818789 9.106267 41 42 43 41 H 0.000000 42 H 6.495009 0.000000 43 H 6.738156 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426595618 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074685341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000049 0.000027 -0.000015 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2330 1821. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001134 -0.000000252 -0.000000551 2 9 -0.000001788 0.000002783 0.000000646 3 9 0.000000953 -0.000000007 0.000000376 4 8 -0.000001592 0.000000086 -0.000000591 5 1 -0.000001734 0.000000666 -0.000000344 6 7 -0.000002453 -0.000000378 -0.000001151 7 7 -0.000000908 -0.000000590 -0.000000637 8 7 -0.000001251 -0.000000729 -0.000000853 9 7 0.000000631 -0.000000292 0.000000117 10 7 0.000003674 -0.000000762 0.000001054 11 6 -0.000001645 -0.000000408 -0.000000818 12 6 -0.000002173 -0.000000595 -0.000001146 13 6 -0.000000668 -0.000000905 -0.000000701 14 6 -0.000000692 -0.000000055 -0.000000329 15 6 -0.000000524 0.000000694 0.000000177 16 6 -0.000001234 0.000001435 0.000000221 17 6 -0.000001090 0.000002106 0.000000593 18 6 -0.000000252 0.000002108 0.000000924 19 6 0.000000449 0.000001509 0.000000842 20 6 0.000000289 0.000000691 0.000000482 21 6 0.000000020 -0.000000133 -0.000000068 22 6 -0.000000109 -0.000000233 -0.000000119 23 6 -0.000000536 -0.000000371 -0.000000417 24 6 0.000000412 -0.000000362 -0.000000034 25 6 0.000001073 -0.000000458 0.000000190 26 6 0.000000851 -0.000000596 0.000000044 27 6 0.000001508 -0.000000694 0.000000260 28 6 0.000002429 -0.000000618 0.000000648 29 6 0.000002682 -0.000000475 0.000000797 30 6 0.000002000 -0.000000406 0.000000579 31 6 0.000003113 -0.000000690 0.000000912 32 1 -0.000001613 -0.000000240 -0.000000741 33 1 -0.000002598 -0.000000672 -0.000001339 34 1 -0.000001929 0.000001456 -0.000000053 35 1 -0.000000143 0.000002719 0.000001261 36 1 0.000000718 -0.000000198 0.000000188 37 1 -0.000000912 -0.000000422 -0.000000575 38 1 0.000000140 -0.000000642 -0.000000244 39 1 0.000001333 -0.000000782 0.000000145 40 1 0.000003373 -0.000000432 0.000001107 41 1 0.000002179 -0.000000300 0.000000711 42 1 0.000000035 -0.000001127 -0.000000530 43 1 -0.000000882 -0.000001429 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001155 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 0.000000014 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 61 DE= 1.14D-11 DEPred=-5.59D-12 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00090 0.00331 0.00513 0.00614 0.01007 Eigenvalues --- 0.01170 0.01352 0.01520 0.01621 0.01840 Eigenvalues --- 0.01861 0.01876 0.01947 0.02075 0.02118 Eigenvalues --- 0.02124 0.02163 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02257 0.02266 Eigenvalues --- 0.02290 0.02368 0.02482 0.02488 0.02504 Eigenvalues --- 0.02693 0.03604 0.04653 0.05141 0.05489 Eigenvalues --- 0.05579 0.06426 0.06520 0.07257 0.07419 Eigenvalues --- 0.07962 0.08355 0.09147 0.12016 0.12755 Eigenvalues --- 0.14500 0.15748 0.15901 0.15959 0.15983 Eigenvalues --- 0.16003 0.16004 0.16013 0.16064 0.16095 Eigenvalues --- 0.16138 0.16685 0.19857 0.21778 0.22098 Eigenvalues --- 0.22862 0.23006 0.23102 0.23680 0.23816 Eigenvalues --- 0.23919 0.24312 0.24640 0.24900 0.25022 Eigenvalues --- 0.25129 0.25687 0.25862 0.26132 0.26628 Eigenvalues --- 0.28606 0.29001 0.32957 0.33919 0.34728 Eigenvalues --- 0.34905 0.35413 0.35537 0.35778 0.35844 Eigenvalues --- 0.35877 0.35919 0.35958 0.36158 0.36324 Eigenvalues --- 0.36420 0.36494 0.36798 0.38356 0.40712 Eigenvalues --- 0.41165 0.41491 0.42145 0.42515 0.42970 Eigenvalues --- 0.43881 0.45424 0.45681 0.46244 0.46726 Eigenvalues --- 0.46968 0.47143 0.47544 0.47929 0.50005 Eigenvalues --- 0.50119 0.52162 0.52220 0.52553 0.53617 Eigenvalues --- 0.53853 0.54990 0.55991 0.57107 0.58001 Eigenvalues --- 0.60652 0.67389 1.28866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.39973717D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00595819D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 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2.01414 -0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 -0.00000 0.00000 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0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000034 0.000004 NO Predicted change in Energy=-5.731180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344307 7.762077 2 9 0 -0.192808 7.364484 1.408838 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753321 5.899694 5.089463 5 1 0 1.810234 5.708266 5.017227 6 7 0 4.879505 6.223234 1.535616 7 7 0 4.822751 8.231674 2.565755 8 7 0 4.702747 7.230427 3.465408 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129077 9.168660 15.927180 11 6 0 4.929747 7.575346 1.428887 12 6 0 4.726999 6.045097 2.832374 13 6 0 4.435488 7.514601 4.850571 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234063 17 6 0 0.555188 8.056932 2.292441 18 6 0 0.538571 9.448493 2.268195 19 6 0 1.343666 10.156653 3.144546 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584518 7.821475 6.499730 22 6 0 2.229491 7.105357 7.620685 23 6 0 1.796172 5.502945 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084643 6.438177 12.147068 27 6 0 0.722357 6.908533 13.395436 28 6 0 0.550619 8.280954 13.594273 29 6 0 0.744848 9.175776 12.537582 30 6 0 1.106561 8.695422 11.294146 31 6 0 0.175593 8.770777 14.882155 32 1 0 5.055358 8.089326 0.490444 33 1 0 4.634202 5.108362 3.353479 34 1 0 1.258251 6.267555 3.202149 35 1 0 -0.146301 9.934165 1.579250 36 1 0 2.592011 8.895555 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217822 5.374843 12.011995 39 1 0 0.573363 6.221109 14.214718 40 1 0 0.611239 10.235634 12.696380 41 1 0 1.258353 9.376610 10.470370 42 1 0 4.713462 8.545393 5.033823 43 1 0 5.020867 6.851122 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153933 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631691 8 N 5.302517 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657670 4.713121 4.189885 4.254700 10 N 9.320713 14.630153 11.545485 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246930 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331785 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417647 6.559730 4.407526 4.361104 24 C 2.557299 8.559278 6.029032 4.879373 4.869717 25 C 3.983313 9.786908 7.035961 6.335607 6.300965 26 C 4.663072 10.853548 8.384120 7.272155 7.203740 27 C 6.038598 12.030127 9.399862 8.609980 8.533375 28 C 6.743147 12.242444 9.258685 9.102423 9.042736 29 C 6.300894 11.314103 8.061830 8.381000 8.349515 30 C 4.997515 10.058780 6.859167 7.001857 6.986985 31 C 8.165207 13.551519 10.503883 10.525427 10.457907 32 H 8.268945 5.376996 5.227159 5.589708 6.057396 33 H 5.025480 5.672013 5.465882 2.679097 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189101 7.623824 5.177871 5.087101 38 H 4.369674 10.880050 8.761953 7.110181 7.027723 39 H 6.720190 12.879631 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199932 9.014104 8.994666 41 H 4.954286 9.394992 5.925352 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902831 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670153 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715695 3.435968 5.579971 12.900091 17 C 4.757621 4.279875 4.388760 6.621077 13.697089 18 C 5.457351 4.463562 4.867597 6.861508 13.678155 19 C 5.528345 4.018031 4.466450 6.153795 12.905070 20 C 4.937297 3.327854 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695429 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807173 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353275 2.431061 5.370234 26 C 11.271650 10.439906 9.438726 3.704821 4.818496 27 C 12.585978 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602239 14.045384 34 H 3.986574 4.119274 3.586221 5.785932 13.125071 35 H 6.247530 5.344450 5.863536 7.794846 14.368347 36 H 6.181733 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130238 10.506590 9.414459 4.059820 5.615680 39 H 13.390388 12.561768 11.559334 5.803117 3.480517 40 H 12.604764 11.152679 10.534825 4.841857 3.482036 41 H 10.143291 8.746356 8.095643 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937499 43 H 4.000112 3.234047 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188161 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443661 10.009236 8.100970 7.267672 8.221861 27 C 12.702167 11.329650 9.336454 8.525510 9.416468 28 C 12.948794 11.758388 9.598533 8.809875 9.571104 29 C 11.978224 10.947591 8.687374 7.912676 8.567755 30 C 10.639297 9.577754 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599365 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429032 9.850331 8.137440 7.309234 8.353952 39 H 13.575327 12.117815 10.211581 9.408161 10.342641 40 H 12.356497 11.480361 9.142516 8.407965 8.942006 41 H 9.923310 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431169 7.629148 8.223982 7.788536 6.641300 24 C 6.545361 7.634421 7.998950 7.393601 6.290128 25 C 7.850295 8.852044 9.098699 8.430205 7.405379 26 C 8.961192 10.000718 10.341776 9.743694 8.708895 27 C 10.185880 11.163479 11.414932 10.771122 9.793497 28 C 10.427593 11.304053 11.386103 10.646313 9.751998 29 C 9.496607 10.307798 10.275078 9.463077 8.612546 30 C 8.173998 9.041148 9.075104 8.282958 7.363496 31 C 11.786415 12.615648 12.637367 11.876722 11.035431 32 H 4.728554 4.847657 5.040744 5.009466 4.813610 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287606 8.493291 9.166440 8.800769 7.666933 38 H 8.996763 10.104574 10.582894 10.075376 8.996770 39 H 11.060518 12.062805 12.374839 11.774149 10.784650 40 H 9.915994 10.629761 10.458102 9.580199 8.822492 41 H 7.515788 8.313513 8.234010 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632611 5.289581 6.667116 7.264853 8.713830 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010986 7.081347 9.173812 8.918103 9.959502 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049763 5.868278 7.063603 43 H 2.812450 3.524698 5.229460 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424563 13.664113 13.857841 12.841122 11.518695 33 H 9.575750 10.926301 11.472352 10.771197 9.400289 34 H 8.948230 10.227469 10.608995 9.791407 8.449731 35 H 11.198925 12.228298 12.148234 11.020633 9.873365 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408762 9.522631 8.511973 7.226609 43 H 7.750227 9.004301 9.370718 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891969 4.154575 0.000000 34 H 11.994199 5.009013 3.572628 0.000000 35 H 13.357559 5.625494 7.020646 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289211 6.989736 10.101445 38 H 4.566884 12.443522 9.311958 8.855052 11.466927 39 H 2.665426 14.557961 11.648826 11.033944 13.189380 40 H 2.667060 13.165929 11.391354 10.310416 11.146987 41 H 4.582931 10.755151 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746831 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424178 10.335935 8.854373 43 H 3.371640 6.048269 7.698203 9.818830 9.106248 41 42 43 41 H 0.000000 42 H 6.494978 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429304969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077394671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000051 -0.000028 0.000016 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2897 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3042 2918. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001157 -0.000000234 -0.000000561 2 9 -0.000001775 0.000002789 0.000000641 3 9 0.000000910 -0.000000040 0.000000335 4 8 -0.000001573 0.000000040 -0.000000581 5 1 -0.000001729 0.000000693 -0.000000341 6 7 -0.000002455 -0.000000374 -0.000001171 7 7 -0.000000870 -0.000000616 -0.000000646 8 7 -0.000001288 -0.000000792 -0.000000885 9 7 0.000000646 -0.000000278 0.000000067 10 7 0.000003686 -0.000000757 0.000001076 11 6 -0.000001654 -0.000000340 -0.000000860 12 6 -0.000002148 -0.000000589 -0.000001060 13 6 -0.000000693 -0.000000925 -0.000000646 14 6 -0.000000726 -0.000000040 -0.000000250 15 6 -0.000000517 0.000000754 0.000000137 16 6 -0.000001272 0.000001459 0.000000164 17 6 -0.000001104 0.000002151 0.000000596 18 6 -0.000000218 0.000002108 0.000000958 19 6 0.000000484 0.000001322 0.000000901 20 6 0.000000304 0.000000820 0.000000452 21 6 0.000000030 -0.000000214 -0.000000132 22 6 -0.000000052 -0.000000187 -0.000000123 23 6 -0.000000551 -0.000000361 -0.000000407 24 6 0.000000334 -0.000000398 0.000000038 25 6 0.000001105 -0.000000447 0.000000201 26 6 0.000000862 -0.000000598 0.000000021 27 6 0.000001530 -0.000000633 0.000000288 28 6 0.000002441 -0.000000635 0.000000623 29 6 0.000002639 -0.000000482 0.000000833 30 6 0.000002000 -0.000000432 0.000000575 31 6 0.000003095 -0.000000699 0.000000875 32 1 -0.000001605 -0.000000240 -0.000000756 33 1 -0.000002611 -0.000000671 -0.000001331 34 1 -0.000001933 0.000001456 -0.000000037 35 1 -0.000000152 0.000002720 0.000001249 36 1 0.000000722 -0.000000179 0.000000194 37 1 -0.000000911 -0.000000437 -0.000000543 38 1 0.000000172 -0.000000660 -0.000000263 39 1 0.000001345 -0.000000782 0.000000148 40 1 0.000003363 -0.000000445 0.000001101 41 1 0.000002160 -0.000000295 0.000000693 42 1 0.000000037 -0.000001115 -0.000000536 43 1 -0.000000871 -0.000001417 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000021 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 62 DE= 1.14D-11 DEPred=-5.73D-12 R=-1.98D+00 Trust test=-1.98D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00092 0.00349 0.00517 0.00611 0.00998 Eigenvalues --- 0.01170 0.01352 0.01516 0.01621 0.01840 Eigenvalues --- 0.01858 0.01875 0.01953 0.02072 0.02118 Eigenvalues --- 0.02124 0.02157 0.02183 0.02188 0.02220 Eigenvalues --- 0.02225 0.02229 0.02254 0.02257 0.02267 Eigenvalues --- 0.02290 0.02369 0.02481 0.02487 0.02504 Eigenvalues --- 0.02694 0.03601 0.04648 0.05135 0.05486 Eigenvalues --- 0.05579 0.06433 0.06512 0.07256 0.07397 Eigenvalues --- 0.07959 0.08352 0.09141 0.11972 0.12744 Eigenvalues --- 0.14408 0.15747 0.15893 0.15959 0.15980 Eigenvalues --- 0.16003 0.16004 0.16013 0.16063 0.16093 Eigenvalues --- 0.16138 0.16683 0.19881 0.21737 0.22089 Eigenvalues --- 0.22860 0.23006 0.23096 0.23680 0.23816 Eigenvalues --- 0.23904 0.24296 0.24641 0.24894 0.25021 Eigenvalues --- 0.25131 0.25684 0.25861 0.26131 0.26640 Eigenvalues --- 0.28605 0.29006 0.32950 0.33880 0.34721 Eigenvalues --- 0.34906 0.35413 0.35537 0.35777 0.35845 Eigenvalues --- 0.35877 0.35919 0.35958 0.36157 0.36324 Eigenvalues --- 0.36421 0.36493 0.36796 0.38345 0.40709 Eigenvalues --- 0.41152 0.41497 0.42050 0.42516 0.42969 Eigenvalues --- 0.43862 0.45417 0.45658 0.46243 0.46722 Eigenvalues --- 0.46959 0.47143 0.47546 0.47908 0.50008 Eigenvalues --- 0.50115 0.52083 0.52222 0.52553 0.53609 Eigenvalues --- 0.53867 0.54969 0.55986 0.57114 0.58007 Eigenvalues --- 0.60652 0.67321 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-8.70093634D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21909822D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 -0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94792 D33 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05172 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00007 0.00007 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000042 0.000004 NO Predicted change in Energy=-9.270122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344308 7.762072 2 9 0 -0.192793 7.364514 1.408815 3 9 0 2.988642 10.101256 4.849802 4 8 0 2.753298 5.899695 5.089459 5 1 0 1.810208 5.708275 5.017220 6 7 0 4.879504 6.223218 1.535625 7 7 0 4.822765 8.231658 2.565765 8 7 0 4.702744 7.230412 3.465417 9 7 0 1.899190 7.717135 8.766761 10 7 0 -0.129055 9.168653 15.927191 11 6 0 4.929761 7.575329 1.428897 12 6 0 4.726988 6.045082 2.832382 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057336 4.144989 16 6 0 1.276532 7.346207 3.234051 17 6 0 0.555201 8.056955 2.292425 18 6 0 0.538597 9.448516 2.268180 19 6 0 1.343691 10.156668 3.144538 20 6 0 2.093882 9.443101 4.035542 21 6 0 2.584505 7.821475 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084715 6.438181 12.147086 27 6 0 0.722435 6.908535 13.395457 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744783 9.175768 12.537570 30 6 0 1.106490 8.695416 11.294132 31 6 0 0.175609 8.770772 14.882164 32 1 0 5.055384 8.089309 0.490455 33 1 0 4.634177 5.108347 3.353486 34 1 0 1.258244 6.267571 3.202135 35 1 0 -0.146266 9.934194 1.579230 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648493 4.628802 9.985845 38 1 0 1.217953 5.374853 12.012026 39 1 0 0.573501 6.221116 14.214754 40 1 0 0.611120 10.235621 12.696356 41 1 0 1.258224 9.376600 10.470342 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020849 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801022 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200658 5.440433 4.153933 4.669823 7 N 6.484101 5.219798 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618897 2.865076 3.618253 9 N 2.598338 7.657683 4.713120 4.189885 4.254703 10 N 9.320711 14.630182 11.545489 11.681201 11.608722 11 C 7.235834 5.126930 4.674488 4.576512 5.108185 12 C 5.568775 5.288827 4.852255 3.001831 3.659858 13 C 4.246924 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479379 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063958 2.369917 3.618503 5.045656 4.812860 19 C 6.728440 3.629001 2.369992 4.887896 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843059 2.389683 2.694992 22 C 1.766721 6.672469 4.150845 2.852210 2.984232 23 C 1.677169 8.417664 6.559729 4.407526 4.361109 24 C 2.557299 8.559296 6.029031 4.879372 4.869721 25 C 3.983313 9.786930 7.035961 6.335607 6.300970 26 C 4.663071 10.853598 8.384116 7.272155 7.203756 27 C 6.038596 12.030177 9.399860 8.609980 8.533390 28 C 6.743145 12.242470 9.258687 9.102422 9.042740 29 C 6.300893 11.314101 8.061836 8.380999 8.349510 30 C 4.997514 10.058773 6.859173 7.001856 6.986977 31 C 8.165206 13.551547 10.503886 10.525427 10.457912 32 H 8.268944 5.376995 5.227167 5.589710 6.057399 33 H 5.025472 5.672008 5.465884 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435674 1.977879 35 H 8.059596 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623824 5.177872 5.087107 38 H 4.369672 10.880121 8.761944 7.110181 7.027749 39 H 6.720189 12.879699 10.420686 9.387536 9.294465 40 H 7.134681 11.674679 8.199943 9.014103 8.994654 41 H 4.954285 9.394957 5.925364 6.578602 6.595289 42 H 4.882743 6.213413 2.330155 3.293170 4.059347 43 H 3.902822 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520258 14.280273 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636940 12.034583 16 C 4.138497 3.715695 3.435966 5.579980 12.900108 17 C 4.757619 4.279875 4.388757 6.621089 13.697114 18 C 5.457350 4.463563 4.867595 6.861520 13.678181 19 C 5.528346 4.018034 4.466450 6.153804 12.905091 20 C 4.937299 3.327858 3.468025 5.039970 12.100747 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837244 1.340469 8.877946 23 C 8.453264 7.934173 6.807166 2.298117 7.752102 24 C 8.844082 7.969740 6.992064 1.332971 6.837549 25 C 10.264085 9.270736 8.353269 2.431061 5.370234 26 C 11.271635 10.439890 9.438705 3.704820 4.818496 27 C 12.585964 11.655282 10.702904 4.843904 3.498978 28 C 12.976308 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378691 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319811 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986571 4.119273 3.586218 5.785940 13.125087 35 H 6.247529 5.344450 5.863534 7.794860 14.368379 36 H 6.181735 4.673869 4.143966 2.545962 9.701691 37 H 9.186284 8.838222 7.655900 3.329687 7.685670 38 H 11.130214 10.506562 9.414425 4.059816 5.615680 39 H 13.390369 12.561746 11.559307 5.803115 3.480517 40 H 12.604777 11.152699 10.534843 4.841861 3.482035 41 H 10.143306 8.746381 8.095667 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612349 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426261 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424749 22 C 6.771309 5.503597 3.564745 2.556191 3.607865 23 C 8.788089 7.188153 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325550 9.034229 6.989847 6.140868 7.021121 26 C 11.443647 10.009216 8.100945 7.267669 8.221877 27 C 12.702156 11.329632 9.336432 8.525508 9.416484 28 C 12.948792 11.758381 9.598525 8.809876 9.571114 29 C 11.978233 10.947595 8.687382 7.912680 8.567757 30 C 10.639307 9.577760 7.348191 6.542541 7.240137 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281897 3.495483 3.790414 2.785412 2.174664 35 H 5.599365 6.359574 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626531 7.915492 6.516596 5.651035 6.785041 38 H 11.429008 9.850300 8.137400 7.309227 8.353972 39 H 13.575309 12.117790 10.211549 9.408158 10.342661 40 H 12.356514 11.480374 9.142537 8.407971 8.942003 41 H 9.923330 9.026061 6.718912 5.936233 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844045 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665603 6.082659 5.489169 4.282133 23 C 6.431180 7.629162 8.223996 7.788546 6.641305 24 C 6.545373 7.634436 7.998965 7.393612 6.290134 25 C 7.850308 8.852062 9.098717 8.430219 7.405387 26 C 8.961223 10.000758 10.341816 9.743721 8.708910 27 C 10.185910 11.163519 11.414972 10.771150 9.793513 28 C 10.427609 11.304075 11.386126 10.646331 9.752009 29 C 9.496606 10.307798 10.275080 9.463082 8.612550 30 C 8.173994 9.041144 9.075101 8.282958 7.363497 31 C 11.786431 12.615671 12.637392 11.876742 11.035443 32 H 4.728556 4.847658 5.040746 5.009471 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854926 4.842635 3.901277 2.687328 37 H 7.287618 8.493306 9.166454 8.800778 7.666939 38 H 8.996806 10.104630 10.582948 10.075411 8.996787 39 H 11.060557 12.062859 12.374892 11.774185 10.784669 40 H 9.915983 10.629746 10.458090 9.580194 8.822492 41 H 7.515766 8.313485 8.233984 7.367714 6.489175 42 H 4.060750 5.004496 5.088611 4.185813 2.943582 43 H 4.396090 5.619593 6.097229 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012267 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250609 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667106 7.264843 8.713820 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010990 7.081356 9.173828 8.918120 9.959525 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684277 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524691 5.229447 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424552 13.664105 13.857842 12.841132 11.518705 33 H 9.575727 10.926280 11.472342 10.771198 9.400292 34 H 8.948261 10.227499 10.609009 9.791404 8.449726 35 H 11.198973 12.228347 12.148263 11.020635 9.873362 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204785 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385281 2.139483 1.079659 42 H 8.258721 9.408737 9.522624 8.511986 7.226625 43 H 7.750188 9.004265 9.370704 8.570122 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994214 5.009013 3.572622 0.000000 35 H 13.357590 5.625495 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828832 37 H 6.580216 10.665105 7.289202 6.989748 10.101462 38 H 4.566885 12.443502 9.311924 8.855097 11.466992 39 H 2.665426 14.557947 11.648798 11.033984 13.189445 40 H 2.667060 13.165947 11.391363 10.310403 11.146972 41 H 4.582931 10.755171 8.959056 7.905244 9.018612 42 H 10.845855 4.578993 3.826620 4.525708 6.122092 43 H 10.746816 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424132 10.335899 8.854401 43 H 3.371639 6.048258 7.698142 9.818781 9.106272 41 42 43 41 H 0.000000 42 H 6.495016 0.000000 43 H 6.738164 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356118 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426300590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074390310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000063 0.000035 -0.000019 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2850 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2485 1705. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001141 -0.000000252 -0.000000543 2 9 -0.000001787 0.000002780 0.000000643 3 9 0.000000959 -0.000000006 0.000000385 4 8 -0.000001594 0.000000076 -0.000000599 5 1 -0.000001734 0.000000665 -0.000000339 6 7 -0.000002454 -0.000000374 -0.000001162 7 7 -0.000000905 -0.000000593 -0.000000634 8 7 -0.000001261 -0.000000735 -0.000000868 9 7 0.000000633 -0.000000293 0.000000107 10 7 0.000003675 -0.000000762 0.000001052 11 6 -0.000001644 -0.000000404 -0.000000819 12 6 -0.000002166 -0.000000589 -0.000001128 13 6 -0.000000679 -0.000000908 -0.000000695 14 6 -0.000000693 -0.000000030 -0.000000331 15 6 -0.000000508 0.000000663 0.000000197 16 6 -0.000001230 0.000001443 0.000000216 17 6 -0.000001095 0.000002110 0.000000589 18 6 -0.000000255 0.000002097 0.000000925 19 6 0.000000445 0.000001532 0.000000840 20 6 0.000000287 0.000000686 0.000000475 21 6 0.000000019 -0.000000133 -0.000000083 22 6 -0.000000114 -0.000000237 -0.000000100 23 6 -0.000000520 -0.000000372 -0.000000437 24 6 0.000000416 -0.000000362 -0.000000019 25 6 0.000001066 -0.000000450 0.000000184 26 6 0.000000851 -0.000000601 0.000000041 27 6 0.000001501 -0.000000691 0.000000265 28 6 0.000002433 -0.000000624 0.000000644 29 6 0.000002688 -0.000000470 0.000000799 30 6 0.000002003 -0.000000415 0.000000573 31 6 0.000003109 -0.000000689 0.000000921 32 1 -0.000001614 -0.000000240 -0.000000742 33 1 -0.000002600 -0.000000673 -0.000001337 34 1 -0.000001931 0.000001454 -0.000000048 35 1 -0.000000147 0.000002718 0.000001261 36 1 0.000000714 -0.000000196 0.000000189 37 1 -0.000000914 -0.000000422 -0.000000580 38 1 0.000000136 -0.000000639 -0.000000242 39 1 0.000001331 -0.000000783 0.000000145 40 1 0.000003375 -0.000000431 0.000001107 41 1 0.000002183 -0.000000299 0.000000712 42 1 0.000000039 -0.000001125 -0.000000531 43 1 -0.000000879 -0.000001428 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000019 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 63 DE= -4.55D-12 DEPred=-9.27D-12 R= 4.91D-01 Trust test= 4.91D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00091 0.00328 0.00513 0.00615 0.01006 Eigenvalues --- 0.01170 0.01352 0.01521 0.01621 0.01840 Eigenvalues --- 0.01862 0.01876 0.01947 0.02076 0.02118 Eigenvalues --- 0.02124 0.02163 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02269 Eigenvalues --- 0.02290 0.02368 0.02482 0.02488 0.02504 Eigenvalues --- 0.02696 0.03605 0.04653 0.05138 0.05489 Eigenvalues --- 0.05579 0.06427 0.06522 0.07258 0.07423 Eigenvalues --- 0.07962 0.08355 0.09146 0.12020 0.12757 Eigenvalues --- 0.14512 0.15749 0.15901 0.15957 0.15983 Eigenvalues --- 0.16003 0.16004 0.16013 0.16065 0.16096 Eigenvalues --- 0.16139 0.16694 0.19857 0.21773 0.22098 Eigenvalues --- 0.22857 0.23006 0.23104 0.23681 0.23818 Eigenvalues --- 0.23920 0.24315 0.24645 0.24902 0.25021 Eigenvalues --- 0.25132 0.25691 0.25862 0.26146 0.26646 Eigenvalues --- 0.28615 0.29025 0.32961 0.33922 0.34730 Eigenvalues --- 0.34905 0.35411 0.35538 0.35778 0.35845 Eigenvalues --- 0.35877 0.35919 0.35958 0.36161 0.36324 Eigenvalues --- 0.36422 0.36498 0.36799 0.38346 0.40721 Eigenvalues --- 0.41172 0.41488 0.42159 0.42522 0.42970 Eigenvalues --- 0.43883 0.45418 0.45684 0.46245 0.46723 Eigenvalues --- 0.46949 0.47143 0.47549 0.47887 0.50017 Eigenvalues --- 0.50132 0.52177 0.52221 0.52554 0.53615 Eigenvalues --- 0.53848 0.54984 0.56015 0.57129 0.58024 Eigenvalues --- 0.60662 0.67361 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-8.73531560D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06818162D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 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2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00001 -0.00001 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05172 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00008 -0.00008 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.129561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233364 5.344307 7.762078 2 9 0 -0.192810 7.364479 1.408842 3 9 0 2.988630 10.101256 4.849797 4 8 0 2.753325 5.899694 5.089464 5 1 0 1.810238 5.708265 5.017228 6 7 0 4.879504 6.223236 1.535614 7 7 0 4.822748 8.231676 2.565753 8 7 0 4.702748 7.230429 3.465407 9 7 0 1.899202 7.717133 8.766762 10 7 0 -0.129082 9.168661 15.927178 11 6 0 4.929743 7.575348 1.428885 12 6 0 4.727001 6.045099 2.832372 13 6 0 4.435490 7.514603 4.850570 14 6 0 2.939413 7.292769 5.172215 15 6 0 2.056325 8.057327 4.144995 16 6 0 1.276531 7.346188 3.234066 17 6 0 0.555186 8.056928 2.292445 18 6 0 0.538568 9.448490 2.268198 19 6 0 1.343663 10.156651 3.144547 20 6 0 2.093869 9.443092 4.035546 21 6 0 2.584521 7.821475 6.499731 22 6 0 2.229494 7.105356 7.620685 23 6 0 1.796175 5.502945 9.373474 24 6 0 1.660174 6.848507 9.749190 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084632 6.438176 12.147065 27 6 0 0.722345 6.908532 13.395433 28 6 0 0.550617 8.280955 13.594272 29 6 0 0.744857 9.175777 12.537583 30 6 0 1.106571 8.695423 11.294147 31 6 0 0.175590 8.770778 14.882154 32 1 0 5.055352 8.089329 0.490441 33 1 0 4.634206 5.108364 3.353477 34 1 0 1.258252 6.267552 3.202152 35 1 0 -0.146306 9.934160 1.579254 36 1 0 2.592013 8.895555 6.618912 37 1 0 1.648526 4.628799 9.985849 38 1 0 1.217803 5.374842 12.011991 39 1 0 0.573343 6.221109 14.214713 40 1 0 0.611256 10.235636 12.696383 41 1 0 1.258371 9.376611 10.470373 42 1 0 4.713463 8.545395 5.033821 43 1 0 5.020870 6.851124 5.483610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094435 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214965 0.000000 5 H 2.801017 4.446988 4.551375 0.965027 0.000000 6 N 6.822274 5.200662 5.440428 4.153933 4.669821 7 N 6.484104 5.219799 3.475080 4.011205 4.631690 8 N 5.302518 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657667 4.713121 4.189885 4.254700 10 N 9.320713 14.630147 11.545485 11.681201 11.608717 11 C 7.235837 5.126931 4.674481 4.576510 5.108182 12 C 5.568782 5.288832 4.852252 3.001833 3.659858 13 C 4.246931 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524942 3.609041 2.354482 2.456260 2.517825 16 C 5.042415 2.343233 3.623847 2.777727 2.479376 17 C 6.331783 1.348976 4.079336 4.160384 3.809964 18 C 7.063948 2.369917 3.618503 5.045656 4.812858 19 C 6.728433 3.629001 2.369992 4.887897 4.848997 20 C 5.541347 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672458 4.150846 2.852210 2.984230 23 C 1.677169 8.417643 6.559730 4.407526 4.361104 24 C 2.557299 8.559275 6.029032 4.879373 4.869716 25 C 3.983314 9.786904 7.035961 6.335607 6.300965 26 C 4.663073 10.853540 8.384121 7.272155 7.203738 27 C 6.038598 12.030118 9.399863 8.609980 8.533373 28 C 6.743147 12.242439 9.258685 9.102423 9.042735 29 C 6.300894 11.314102 8.061829 8.381000 8.349516 30 C 4.997515 10.058780 6.859166 7.001857 6.986986 31 C 8.165208 13.551513 10.503882 10.525427 10.457907 32 H 8.268945 5.376995 5.227157 5.589708 6.057395 33 H 5.025482 5.672014 5.465882 2.679098 3.332078 34 H 4.753540 2.554367 4.517325 2.435674 1.977876 35 H 8.059584 2.575745 4.533453 6.083285 5.788430 36 H 3.747908 6.102808 2.177335 3.367554 3.651765 37 H 2.408142 9.189097 7.623824 5.177871 5.087100 38 H 4.369674 10.880039 8.761954 7.110181 7.027720 39 H 6.720190 12.879620 10.420691 9.387535 9.294442 40 H 7.134682 11.674700 8.199931 9.014104 8.994668 41 H 4.954286 9.394996 5.925351 6.578604 6.595310 42 H 4.882749 6.213417 2.330154 3.293170 4.059347 43 H 3.902833 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520263 14.280274 13.505520 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783003 14.311258 13 C 3.585207 2.425809 1.439048 4.670154 12.093902 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259472 3.190220 2.854673 4.636933 12.034570 16 C 4.138499 3.715695 3.435968 5.579969 12.900087 17 C 4.757620 4.279875 4.388760 6.621075 13.697084 18 C 5.457350 4.463561 4.867597 6.861506 13.678150 19 C 5.528344 4.018030 4.466450 6.153793 12.905067 20 C 4.937296 3.327853 3.468023 5.039964 12.100732 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791882 4.837248 1.340468 8.877946 23 C 8.453270 7.934178 6.807174 2.298117 7.752105 24 C 8.844088 7.969743 6.992071 1.332971 6.837549 25 C 10.264090 9.270739 8.353276 2.431061 5.370234 26 C 11.271652 10.439908 9.438730 3.704822 4.818496 27 C 12.585980 11.655298 10.702927 4.843905 3.498978 28 C 12.976313 11.827162 10.997168 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497889 8.738872 2.823649 4.818274 31 C 14.378696 13.174993 12.377801 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319808 33 H 2.146564 3.226629 2.126120 6.602240 14.045386 34 H 3.986575 4.119274 3.586221 5.785930 13.125068 35 H 6.247530 5.344449 5.863536 7.794844 14.368341 36 H 6.181733 4.673865 4.143965 2.545962 9.701688 37 H 9.186290 8.838226 7.655908 3.329687 7.685676 38 H 11.130242 10.506595 9.414464 4.059820 5.615679 39 H 13.390391 12.561771 11.559338 5.803117 3.480517 40 H 12.604763 11.152676 10.534823 4.841857 3.482036 41 H 10.143288 8.746352 8.095640 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747729 11.937500 43 H 4.000112 3.234048 2.078033 4.612360 11.872704 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983226 3.592291 2.540239 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484909 4.662941 4.679197 3.815961 2.384400 18 C 4.847218 5.426263 5.059107 4.341026 2.785909 19 C 4.739893 5.333787 4.410252 3.854825 2.432271 20 C 4.280810 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424746 22 C 6.771309 5.503601 3.564750 2.556191 3.607860 23 C 8.788093 7.188162 5.609760 4.707550 5.824906 24 C 8.969162 7.608763 5.669440 4.773104 5.746754 25 C 10.325553 9.034237 6.989856 6.140868 7.021112 26 C 11.443663 10.009239 8.100974 7.267673 8.221858 27 C 12.702169 11.329653 9.336458 8.525510 9.416465 28 C 12.948794 11.758390 9.598534 8.809875 9.571102 29 C 11.978223 10.947591 8.687373 7.912676 8.567754 30 C 10.639295 9.577754 7.348179 6.542538 7.240136 31 C 14.318570 13.165937 10.970752 10.203241 10.923953 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599364 6.359577 6.127693 5.422913 3.867443 36 H 5.843313 5.198188 2.903872 2.186902 2.666431 37 H 9.626535 7.915501 6.516604 5.651035 6.785033 38 H 11.429035 9.850336 8.137446 7.309235 8.353949 39 H 13.575330 12.117819 10.211586 9.408162 10.342638 40 H 12.356494 11.480360 9.142514 8.407965 8.942006 41 H 9.923307 9.026042 6.718880 5.936226 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549831 4.677060 4.973828 4.272005 2.990416 22 C 4.495394 5.665593 6.082649 5.489162 4.282128 23 C 6.431167 7.629145 8.223980 7.788534 6.641299 24 C 6.545359 7.634418 7.998947 7.393599 6.290127 25 C 7.850292 8.852041 9.098695 8.430202 7.405378 26 C 8.961187 10.000711 10.341769 9.743689 8.708893 27 C 10.185875 11.163472 11.414925 10.771117 9.793495 28 C 10.427590 11.304049 11.386099 10.646310 9.751996 29 C 9.496606 10.307797 10.275077 9.463076 8.612545 30 C 8.173998 9.041148 9.075103 8.282957 7.363495 31 C 11.786411 12.615643 12.637362 11.876719 11.035429 32 H 4.728553 4.847655 5.040742 5.009464 4.813608 33 H 4.036842 5.143756 6.065375 6.029638 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287604 8.493288 9.166437 8.800767 7.666932 38 H 8.996757 10.104565 10.582886 10.075371 8.996767 39 H 11.060511 12.062796 12.374830 11.774144 10.784647 40 H 9.915994 10.629762 10.458103 9.580199 8.822491 41 H 7.515790 8.313516 8.234013 7.367731 6.489181 42 H 4.060753 5.004499 5.088615 4.185815 2.943584 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788992 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502946 7.732661 9.809173 9.939382 11.272769 33 H 4.632611 5.289583 6.667118 7.264854 8.713832 34 H 3.879135 4.600941 6.241730 6.585041 7.952680 35 H 6.010986 7.081345 9.173809 8.918099 9.959498 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638505 3.393213 40 H 6.936890 6.179000 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049764 5.868280 7.063604 43 H 2.812451 3.524699 5.229463 5.430420 6.752151 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664114 13.857840 12.841120 11.518693 33 H 9.575754 10.926304 11.472354 10.771197 9.400290 34 H 8.948225 10.227464 10.608992 9.791406 8.449731 35 H 11.198917 12.228290 12.148229 11.020631 9.873365 36 H 6.234692 7.305145 7.293879 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291784 4.306134 38 H 1.080120 2.124052 3.375536 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258754 9.408766 9.522633 8.511971 7.226608 43 H 7.750234 9.004307 9.370721 8.570113 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211766 0.000000 33 H 12.891971 4.154575 0.000000 34 H 11.994196 5.009013 3.572629 0.000000 35 H 13.357553 5.625492 7.020646 4.248599 0.000000 36 H 8.610217 6.654036 5.401522 4.512158 5.828829 37 H 6.580222 10.665107 7.289213 6.989733 10.101442 38 H 4.566884 12.443525 9.311964 8.855045 11.466917 39 H 2.665426 14.557963 11.648831 11.033937 13.189370 40 H 2.667060 13.165927 11.391353 10.310417 11.146988 41 H 4.582931 10.755148 8.959040 7.905270 9.018647 42 H 10.845863 4.578994 3.826620 4.525711 6.122096 43 H 10.746834 5.144519 2.779242 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944345 2.472205 42 H 2.671268 7.018272 8.424185 10.335941 8.854370 43 H 3.371640 6.048272 7.698213 9.818838 9.106245 41 42 43 41 H 0.000000 42 H 6.494973 0.000000 43 H 6.738122 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0430118898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0078208586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000072 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3179 1111. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2108. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3076 508. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001172 -0.000000224 -0.000000553 2 9 -0.000001771 0.000002788 0.000000633 3 9 0.000000903 -0.000000051 0.000000328 4 8 -0.000001562 0.000000021 -0.000000582 5 1 -0.000001729 0.000000700 -0.000000334 6 7 -0.000002457 -0.000000365 -0.000001194 7 7 -0.000000850 -0.000000630 -0.000000648 8 7 -0.000001312 -0.000000822 -0.000000912 9 7 0.000000653 -0.000000276 0.000000040 10 7 0.000003693 -0.000000756 0.000001076 11 6 -0.000001658 -0.000000317 -0.000000878 12 6 -0.000002129 -0.000000577 -0.000001009 13 6 -0.000000715 -0.000000934 -0.000000615 14 6 -0.000000742 -0.000000019 -0.000000221 15 6 -0.000000498 0.000000745 0.000000144 16 6 -0.000001280 0.000001472 0.000000139 17 6 -0.000001112 0.000002176 0.000000596 18 6 -0.000000211 0.000002090 0.000000970 19 6 0.000000489 0.000001292 0.000000911 20 6 0.000000307 0.000000854 0.000000441 21 6 0.000000037 -0.000000243 -0.000000174 22 6 -0.000000035 -0.000000177 -0.000000106 23 6 -0.000000541 -0.000000360 -0.000000425 24 6 0.000000302 -0.000000407 0.000000078 25 6 0.000001114 -0.000000435 0.000000199 26 6 0.000000866 -0.000000600 0.000000005 27 6 0.000001533 -0.000000614 0.000000300 28 6 0.000002452 -0.000000650 0.000000604 29 6 0.000002629 -0.000000477 0.000000843 30 6 0.000002005 -0.000000451 0.000000566 31 6 0.000003077 -0.000000695 0.000000887 32 1 -0.000001603 -0.000000241 -0.000000763 33 1 -0.000002618 -0.000000672 -0.000001326 34 1 -0.000001938 0.000001456 -0.000000030 35 1 -0.000000158 0.000002720 0.000001246 36 1 0.000000719 -0.000000169 0.000000197 37 1 -0.000000911 -0.000000443 -0.000000534 38 1 0.000000179 -0.000000666 -0.000000268 39 1 0.000001347 -0.000000783 0.000000150 40 1 0.000003361 -0.000000446 0.000001102 41 1 0.000002155 -0.000000292 0.000000690 42 1 0.000000041 -0.000001109 -0.000000538 43 1 -0.000000862 -0.000001413 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000030 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 64 DE= 2.27D-12 DEPred=-1.13D-11 R=-2.01D-01 Trust test=-2.01D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00093 0.00352 0.00518 0.00611 0.00996 Eigenvalues --- 0.01170 0.01352 0.01515 0.01621 0.01839 Eigenvalues --- 0.01858 0.01874 0.01955 0.02072 0.02118 Eigenvalues --- 0.02124 0.02156 0.02183 0.02188 0.02220 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02268 Eigenvalues --- 0.02291 0.02370 0.02481 0.02487 0.02504 Eigenvalues --- 0.02696 0.03602 0.04647 0.05131 0.05485 Eigenvalues --- 0.05579 0.06435 0.06511 0.07256 0.07392 Eigenvalues --- 0.07959 0.08351 0.09138 0.11965 0.12742 Eigenvalues --- 0.14382 0.15747 0.15891 0.15958 0.15979 Eigenvalues --- 0.16003 0.16004 0.16013 0.16063 0.16092 Eigenvalues --- 0.16139 0.16688 0.19888 0.21718 0.22086 Eigenvalues --- 0.22856 0.23006 0.23096 0.23681 0.23817 Eigenvalues --- 0.23900 0.24293 0.24646 0.24894 0.25020 Eigenvalues --- 0.25133 0.25687 0.25861 0.26141 0.26659 Eigenvalues --- 0.28613 0.29028 0.32954 0.33872 0.34721 Eigenvalues --- 0.34906 0.35412 0.35537 0.35776 0.35845 Eigenvalues --- 0.35877 0.35919 0.35958 0.36158 0.36325 Eigenvalues --- 0.36422 0.36497 0.36795 0.38337 0.40716 Eigenvalues --- 0.41151 0.41499 0.42032 0.42523 0.42969 Eigenvalues --- 0.43858 0.45408 0.45653 0.46244 0.46717 Eigenvalues --- 0.46939 0.47143 0.47551 0.47868 0.50021 Eigenvalues --- 0.50124 0.52072 0.52226 0.52553 0.53605 Eigenvalues --- 0.53872 0.54958 0.56004 0.57136 0.58025 Eigenvalues --- 0.60660 0.67280 1.28866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.63567489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45338 0.54662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 0.00000 2.53312 R14 2.51895 0.00000 -0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 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-0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.195711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292432 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217886 5.374848 12.012010 39 1 0 0.573431 6.221113 14.214736 40 1 0 0.611181 10.235627 12.696368 41 1 0 1.258290 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417657 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420688 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279877 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612353 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021118 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431176 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307799 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728557 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996785 10.104602 10.582921 10.075393 8.996779 39 H 11.060538 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004497 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511978 7.226617 43 H 7.750207 9.004283 9.370710 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855075 11.466959 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310411 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048262 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427407175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075496899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000040 0.000022 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3371 2670. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000244 -0.000000556 2 9 -0.000001783 0.000002788 0.000000651 3 9 0.000000964 0.000000008 0.000000381 4 8 -0.000001590 0.000000079 -0.000000584 5 1 -0.000001734 0.000000671 -0.000000350 6 7 -0.000002453 -0.000000376 -0.000001146 7 7 -0.000000903 -0.000000606 -0.000000633 8 7 -0.000001251 -0.000000733 -0.000000845 9 7 0.000000637 -0.000000278 0.000000097 10 7 0.000003673 -0.000000760 0.000001066 11 6 -0.000001647 -0.000000394 -0.000000833 12 6 -0.000002174 -0.000000593 -0.000001137 13 6 -0.000000661 -0.000000912 -0.000000707 14 6 -0.000000702 -0.000000041 -0.000000309 15 6 -0.000000532 0.000000695 0.000000156 16 6 -0.000001242 0.000001439 0.000000215 17 6 -0.000001089 0.000002119 0.000000593 18 6 -0.000000238 0.000002127 0.000000937 19 6 0.000000442 0.000001445 0.000000840 20 6 0.000000271 0.000000710 0.000000457 21 6 0.000000020 -0.000000162 -0.000000072 22 6 -0.000000091 -0.000000221 -0.000000126 23 6 -0.000000550 -0.000000380 -0.000000406 24 6 0.000000394 -0.000000374 -0.000000037 25 6 0.000001082 -0.000000455 0.000000203 26 6 0.000000847 -0.000000606 0.000000059 27 6 0.000001509 -0.000000657 0.000000271 28 6 0.000002424 -0.000000618 0.000000664 29 6 0.000002669 -0.000000491 0.000000822 30 6 0.000002000 -0.000000393 0.000000584 31 6 0.000003125 -0.000000706 0.000000854 32 1 -0.000001611 -0.000000239 -0.000000744 33 1 -0.000002598 -0.000000673 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002715 0.000001264 36 1 0.000000722 -0.000000197 0.000000189 37 1 -0.000000913 -0.000000425 -0.000000559 38 1 0.000000152 -0.000000650 -0.000000256 39 1 0.000001335 -0.000000780 0.000000139 40 1 0.000003373 -0.000000438 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001127 -0.000000530 43 1 -0.000000883 -0.000001425 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 65 DE= -3.18D-12 DEPred=-1.20D-11 R= 2.66D-01 Trust test= 2.66D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00327 0.00513 0.00615 0.01007 Eigenvalues --- 0.01169 0.01352 0.01522 0.01621 0.01840 Eigenvalues --- 0.01860 0.01877 0.01949 0.02076 0.02118 Eigenvalues --- 0.02124 0.02163 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02270 Eigenvalues --- 0.02291 0.02369 0.02482 0.02488 0.02504 Eigenvalues --- 0.02699 0.03606 0.04655 0.05135 0.05489 Eigenvalues --- 0.05580 0.06430 0.06527 0.07258 0.07425 Eigenvalues --- 0.07961 0.08355 0.09147 0.12020 0.12756 Eigenvalues --- 0.14509 0.15751 0.15901 0.15957 0.15983 Eigenvalues --- 0.16003 0.16004 0.16013 0.16066 0.16096 Eigenvalues --- 0.16140 0.16701 0.19854 0.21762 0.22097 Eigenvalues --- 0.22858 0.23005 0.23106 0.23685 0.23815 Eigenvalues --- 0.23925 0.24319 0.24653 0.24900 0.25019 Eigenvalues --- 0.25137 0.25691 0.25863 0.26156 0.26664 Eigenvalues --- 0.28623 0.29049 0.32967 0.33927 0.34729 Eigenvalues --- 0.34904 0.35411 0.35539 0.35777 0.35846 Eigenvalues --- 0.35877 0.35919 0.35957 0.36163 0.36326 Eigenvalues --- 0.36424 0.36503 0.36806 0.38353 0.40729 Eigenvalues --- 0.41180 0.41486 0.42180 0.42529 0.42969 Eigenvalues --- 0.43887 0.45416 0.45695 0.46246 0.46717 Eigenvalues --- 0.46931 0.47147 0.47556 0.47852 0.50037 Eigenvalues --- 0.50139 0.52182 0.52227 0.52554 0.53613 Eigenvalues --- 0.53840 0.54986 0.56036 0.57149 0.58044 Eigenvalues --- 0.60676 0.67371 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.46568632D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03212359D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 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0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08829 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.827065D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192807 7.364484 1.408836 3 9 0 2.988630 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810233 5.708266 5.017227 6 7 0 4.879506 6.223233 1.535617 7 7 0 4.822752 8.231673 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129076 9.168660 15.927180 11 6 0 4.929748 7.575345 1.428888 12 6 0 4.726999 6.045096 2.832374 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234062 17 6 0 0.555188 8.056932 2.292440 18 6 0 0.538572 9.448494 2.268194 19 6 0 1.343667 10.156654 3.144545 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584517 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796171 5.502945 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084645 6.438177 12.147068 27 6 0 0.722360 6.908533 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744847 9.175776 12.537582 30 6 0 1.106559 8.695422 11.294145 31 6 0 0.175594 8.770777 14.882156 32 1 0 5.055360 8.089325 0.490444 33 1 0 4.634201 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202148 35 1 0 -0.146300 9.934165 1.579249 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217826 5.374843 12.011996 39 1 0 0.573367 6.221110 14.214720 40 1 0 0.611236 10.235633 12.696379 41 1 0 1.258349 9.376610 10.470369 42 1 0 4.713461 8.545393 5.033823 43 1 0 5.020866 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153934 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631692 8 N 5.302517 5.311677 3.618894 2.865077 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630155 11.545486 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559279 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853550 8.384120 7.272155 7.203741 27 C 6.038597 12.030129 9.399862 8.609980 8.533376 28 C 6.743146 12.242446 9.258685 9.102423 9.042736 29 C 6.300894 11.314104 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859167 7.001857 6.986985 31 C 8.165207 13.551521 10.503883 10.525428 10.457908 32 H 8.268945 5.376997 5.227160 5.589709 6.057397 33 H 5.025480 5.672013 5.465882 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177871 5.087101 38 H 4.369674 10.880053 8.761952 7.110181 7.027724 39 H 6.720190 12.879634 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394992 5.925353 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715696 3.435968 5.579971 12.900092 17 C 4.757621 4.279876 4.388760 6.621078 13.697091 18 C 5.457351 4.463563 4.867597 6.861508 13.678156 19 C 5.528346 4.018032 4.466450 6.153795 12.905071 20 C 4.937298 3.327855 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747444 2.370650 9.902289 22 C 6.695430 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986575 4.119274 3.586221 5.785932 13.125072 35 H 6.247531 5.344451 5.863536 7.794847 14.368348 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506589 9.414458 4.059820 5.615680 39 H 13.390388 12.561767 11.559333 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841858 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847221 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564748 2.556191 3.607861 23 C 8.788093 7.188160 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989854 6.140868 7.021114 26 C 11.443660 10.009235 8.100969 7.267672 8.221862 27 C 12.702167 11.329649 9.336453 8.525510 9.416469 28 C 12.948794 11.758388 9.598532 8.809875 9.571105 29 C 11.978224 10.947591 8.687374 7.912677 8.567756 30 C 10.639297 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281899 3.495487 3.790416 2.785412 2.174664 35 H 5.599366 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850329 8.137438 7.309233 8.353953 39 H 13.575327 12.117814 10.211580 9.408161 10.342642 40 H 12.356498 11.480361 9.142517 8.407966 8.942007 41 H 9.923311 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788537 6.641300 24 C 6.545362 7.634422 7.998951 7.393602 6.290128 25 C 7.850296 8.852045 9.098700 8.430206 7.405380 26 C 8.961193 10.000719 10.341777 9.743695 8.708896 27 C 10.185881 11.163480 11.414933 10.771123 9.793498 28 C 10.427594 11.304055 11.386104 10.646314 9.751999 29 C 9.496607 10.307799 10.275079 9.463078 8.612546 30 C 8.173999 9.041149 9.075104 8.282958 7.363496 31 C 11.786416 12.615649 12.637368 11.876723 11.035432 32 H 4.728555 4.847658 5.040745 5.009468 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166440 8.800769 7.666934 38 H 8.996765 10.104576 10.582896 10.075377 8.996770 39 H 11.060519 12.062807 12.374841 11.774151 10.784651 40 H 9.915994 10.629761 10.458103 9.580200 8.822492 41 H 7.515788 8.313513 8.234010 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632610 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585044 7.952684 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430417 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472352 10.771197 9.400289 34 H 8.948231 10.227471 10.608996 9.791407 8.449731 35 H 11.198927 12.228299 12.148235 11.020633 9.873366 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522630 8.511973 7.226610 43 H 7.750226 9.004299 9.370717 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994200 5.009014 3.572627 0.000000 35 H 13.357560 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989737 10.101446 38 H 4.566884 12.443522 9.311957 8.855054 11.466929 39 H 2.665426 14.557961 11.648825 11.033945 13.189383 40 H 2.667060 13.165930 11.391354 10.310417 11.146987 41 H 4.582931 10.755152 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746830 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424176 10.335934 8.854374 43 H 3.371640 6.048268 7.698201 9.818828 9.106248 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428914171 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077003881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000029 -0.000016 0.000009 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3038. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1894 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3038. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2426 2203. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001146 -0.000000240 -0.000000575 2 9 -0.000001780 0.000002789 0.000000644 3 9 0.000000906 -0.000000042 0.000000332 4 8 -0.000001580 0.000000056 -0.000000584 5 1 -0.000001728 0.000000689 -0.000000344 6 7 -0.000002453 -0.000000383 -0.000001156 7 7 -0.000000881 -0.000000598 -0.000000646 8 7 -0.000001271 -0.000000772 -0.000000871 9 7 0.000000637 -0.000000284 0.000000097 10 7 0.000003681 -0.000000756 0.000001077 11 6 -0.000001652 -0.000000360 -0.000000843 12 6 -0.000002161 -0.000000602 -0.000001095 13 6 -0.000000677 -0.000000910 -0.000000663 14 6 -0.000000723 -0.000000071 -0.000000259 15 6 -0.000000527 0.000000783 0.000000134 16 6 -0.000001269 0.000001445 0.000000176 17 6 -0.000001098 0.000002125 0.000000598 18 6 -0.000000226 0.000002120 0.000000945 19 6 0.000000493 0.000001342 0.000000907 20 6 0.000000310 0.000000801 0.000000467 21 6 0.000000030 -0.000000192 -0.000000107 22 6 -0.000000064 -0.000000196 -0.000000138 23 6 -0.000000552 -0.000000363 -0.000000389 24 6 0.000000359 -0.000000383 0.000000013 25 6 0.000001096 -0.000000456 0.000000196 26 6 0.000000858 -0.000000597 0.000000030 27 6 0.000001529 -0.000000655 0.000000274 28 6 0.000002436 -0.000000622 0.000000632 29 6 0.000002648 -0.000000483 0.000000819 30 6 0.000001996 -0.000000424 0.000000581 31 6 0.000003102 -0.000000698 0.000000876 32 1 -0.000001607 -0.000000240 -0.000000751 33 1 -0.000002607 -0.000000669 -0.000001336 34 1 -0.000001931 0.000001451 -0.000000044 35 1 -0.000000152 0.000002723 0.000001247 36 1 0.000000723 -0.000000186 0.000000191 37 1 -0.000000913 -0.000000430 -0.000000553 38 1 0.000000167 -0.000000652 -0.000000257 39 1 0.000001344 -0.000000783 0.000000150 40 1 0.000003365 -0.000000442 0.000001102 41 1 0.000002163 -0.000000297 0.000000696 42 1 0.000000033 -0.000001119 -0.000000534 43 1 -0.000000877 -0.000001421 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000016 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 66 DE= 9.09D-13 DEPred=-1.83D-12 R=-4.98D-01 Trust test=-4.98D-01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00347 0.00518 0.00611 0.00999 Eigenvalues --- 0.01170 0.01352 0.01517 0.01621 0.01840 Eigenvalues --- 0.01861 0.01875 0.01953 0.02074 0.02118 Eigenvalues --- 0.02124 0.02159 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02270 Eigenvalues --- 0.02291 0.02370 0.02481 0.02487 0.02505 Eigenvalues --- 0.02699 0.03604 0.04649 0.05129 0.05486 Eigenvalues --- 0.05579 0.06435 0.06513 0.07258 0.07402 Eigenvalues --- 0.07959 0.08351 0.09141 0.11969 0.12745 Eigenvalues --- 0.14410 0.15746 0.15894 0.15958 0.15979 Eigenvalues --- 0.16003 0.16004 0.16013 0.16064 0.16094 Eigenvalues --- 0.16140 0.16695 0.19891 0.21730 0.22089 Eigenvalues --- 0.22856 0.23005 0.23096 0.23684 0.23818 Eigenvalues --- 0.23910 0.24299 0.24654 0.24897 0.25018 Eigenvalues --- 0.25139 0.25690 0.25862 0.26154 0.26674 Eigenvalues --- 0.28621 0.29057 0.32966 0.33874 0.34725 Eigenvalues --- 0.34907 0.35414 0.35538 0.35776 0.35846 Eigenvalues --- 0.35877 0.35920 0.35958 0.36161 0.36326 Eigenvalues --- 0.36424 0.36502 0.36798 0.38347 0.40734 Eigenvalues --- 0.41156 0.41495 0.42071 0.42525 0.42969 Eigenvalues --- 0.43871 0.45410 0.45669 0.46246 0.46713 Eigenvalues --- 0.46926 0.47146 0.47556 0.47839 0.50034 Eigenvalues --- 0.50135 0.52097 0.52225 0.52553 0.53600 Eigenvalues --- 0.53870 0.54963 0.56021 0.57156 0.58040 Eigenvalues --- 0.60673 0.67272 1.28869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.97239047D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.07208204D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 -0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.559597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233337 5.344308 7.762073 2 9 0 -0.192796 7.364508 1.408818 3 9 0 2.988639 10.101256 4.849801 4 8 0 2.753301 5.899695 5.089460 5 1 0 1.810213 5.708274 5.017221 6 7 0 4.879505 6.223221 1.535624 7 7 0 4.822763 8.231661 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929759 7.575332 1.428896 12 6 0 4.726990 6.045085 2.832381 13 6 0 4.435480 7.514591 4.850577 14 6 0 2.939400 7.292769 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346204 3.234052 17 6 0 0.555199 8.056950 2.292427 18 6 0 0.538592 9.448512 2.268182 19 6 0 1.343686 10.156666 3.144539 20 6 0 2.093880 9.443100 4.035543 21 6 0 2.584507 7.821475 6.499729 22 6 0 2.229477 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373471 24 6 0 1.660163 6.848508 9.749190 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084701 6.438180 12.147083 27 6 0 0.722421 6.908535 13.395453 28 6 0 0.550627 8.280951 13.594278 29 6 0 0.744795 9.175770 12.537573 30 6 0 1.106503 8.695417 11.294134 31 6 0 0.175607 8.770772 14.882163 32 1 0 5.055381 8.089312 0.490453 33 1 0 4.634181 5.108350 3.353485 34 1 0 1.258245 6.267568 3.202138 35 1 0 -0.146272 9.934189 1.579233 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648499 4.628801 9.985846 38 1 0 1.217929 5.374851 12.012020 39 1 0 0.573476 6.221115 14.214747 40 1 0 0.611142 10.235623 12.696361 41 1 0 1.258248 9.376602 10.470347 42 1 0 4.713460 8.545381 5.033829 43 1 0 5.020852 6.851108 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200659 5.440433 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618896 2.865076 3.618253 9 N 2.598338 7.657681 4.713121 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681201 11.608721 11 C 7.235834 5.126931 4.674487 4.576512 5.108185 12 C 5.568775 5.288828 4.852255 3.001831 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160384 3.809967 18 C 7.063957 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389683 2.694992 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029032 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300969 26 C 4.663071 10.853590 8.384117 7.272155 7.203753 27 C 6.038596 12.030169 9.399860 8.609980 8.533387 28 C 6.743145 12.242467 9.258687 9.102422 9.042740 29 C 6.300893 11.314103 8.061835 8.380999 8.349511 30 C 4.997514 10.058776 6.859172 7.001856 6.986979 31 C 8.165206 13.551543 10.503885 10.525427 10.457911 32 H 8.268944 5.376996 5.227166 5.589710 6.057400 33 H 5.025473 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435674 1.977879 35 H 8.059594 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623824 5.177872 5.087106 38 H 4.369672 10.880109 8.761946 7.110181 7.027744 39 H 6.720189 12.879687 10.420687 9.387535 9.294461 40 H 7.134681 11.674684 8.199941 9.014103 8.994657 41 H 4.954285 9.394965 5.925362 6.578603 6.595292 42 H 4.882744 6.213414 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435966 5.579979 12.900106 17 C 4.757619 4.279876 4.388758 6.621087 13.697110 18 C 5.457351 4.463564 4.867596 6.861518 13.678177 19 C 5.528346 4.018034 4.466450 6.153802 12.905087 20 C 4.937299 3.327858 3.468025 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453264 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500453 30 C 10.750620 9.497901 8.738880 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986572 4.119274 3.586218 5.785939 13.125085 35 H 6.247530 5.344451 5.863535 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685671 38 H 11.130218 10.506567 9.414431 4.059817 5.615680 39 H 13.390372 12.561750 11.559312 5.803115 3.480517 40 H 12.604775 11.152696 10.534839 4.841860 3.482035 41 H 10.143303 8.746377 8.095662 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937493 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609752 4.707550 5.824912 24 C 8.969159 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443650 10.009219 8.100949 7.267670 8.221874 27 C 12.702158 11.329635 9.336435 8.525508 9.416481 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639305 9.577759 7.348188 6.542541 7.240137 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599366 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516597 5.651035 6.785040 38 H 11.429012 9.850305 8.137407 7.309228 8.353969 39 H 13.575313 12.117794 10.211555 9.408158 10.342658 40 H 12.356511 11.480371 9.142532 8.407970 8.942004 41 H 9.923326 9.026057 6.718907 5.936232 6.510572 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098715 8.430217 7.405386 26 C 8.961218 10.000752 10.341809 9.743716 8.708907 27 C 10.185905 11.163512 11.414965 10.771145 9.793510 28 C 10.427606 11.304072 11.386123 10.646328 9.752007 29 C 9.496607 10.307799 10.275081 9.463081 8.612550 30 C 8.173996 9.041145 9.075102 8.282959 7.363498 31 C 11.786429 12.615668 12.637388 11.876738 11.035441 32 H 4.728556 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287616 8.493303 9.166452 8.800777 7.666938 38 H 8.996798 10.104620 10.582938 10.075405 8.996784 39 H 11.060550 12.062850 12.374883 11.774179 10.784666 40 H 9.915985 10.629750 10.458093 9.580196 8.822493 41 H 7.515771 8.313491 8.233989 7.367718 6.489177 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600948 6.241742 6.585053 7.952694 35 H 6.010989 7.081355 9.173826 8.918118 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868272 7.063596 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857842 12.841131 11.518703 33 H 9.575731 10.926283 11.472343 10.771197 9.400291 34 H 8.948255 10.227494 10.609007 9.791405 8.449727 35 H 11.198965 12.228339 12.148258 11.020636 9.873363 36 H 6.234688 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258726 9.408741 9.522625 8.511983 7.226622 43 H 7.750195 9.004271 9.370706 8.570120 7.244700 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009014 3.572622 0.000000 35 H 13.357585 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665105 7.289203 6.989746 10.101459 38 H 4.566884 12.443506 9.311930 8.855089 11.466981 39 H 2.665426 14.557949 11.648802 11.033977 13.189434 40 H 2.667060 13.165944 11.391361 10.310406 11.146976 41 H 4.582931 10.755167 8.959053 7.905249 9.018619 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424140 10.335905 8.854395 43 H 3.371639 6.048260 7.698153 9.818789 9.106267 41 42 43 41 H 0.000000 42 H 6.495009 0.000000 43 H 6.738156 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426599446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074689169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000049 0.000027 -0.000015 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2487. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3286 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2487. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001134 -0.000000252 -0.000000551 2 9 -0.000001788 0.000002783 0.000000646 3 9 0.000000953 -0.000000007 0.000000376 4 8 -0.000001592 0.000000086 -0.000000591 5 1 -0.000001734 0.000000667 -0.000000344 6 7 -0.000002453 -0.000000378 -0.000001151 7 7 -0.000000908 -0.000000590 -0.000000637 8 7 -0.000001251 -0.000000729 -0.000000853 9 7 0.000000630 -0.000000292 0.000000117 10 7 0.000003674 -0.000000762 0.000001054 11 6 -0.000001645 -0.000000407 -0.000000818 12 6 -0.000002173 -0.000000595 -0.000001146 13 6 -0.000000668 -0.000000905 -0.000000701 14 6 -0.000000692 -0.000000055 -0.000000329 15 6 -0.000000524 0.000000695 0.000000177 16 6 -0.000001234 0.000001435 0.000000221 17 6 -0.000001091 0.000002106 0.000000592 18 6 -0.000000252 0.000002108 0.000000924 19 6 0.000000449 0.000001509 0.000000842 20 6 0.000000289 0.000000691 0.000000482 21 6 0.000000020 -0.000000134 -0.000000069 22 6 -0.000000109 -0.000000233 -0.000000119 23 6 -0.000000537 -0.000000371 -0.000000417 24 6 0.000000412 -0.000000362 -0.000000034 25 6 0.000001074 -0.000000459 0.000000190 26 6 0.000000851 -0.000000596 0.000000044 27 6 0.000001508 -0.000000693 0.000000260 28 6 0.000002429 -0.000000618 0.000000648 29 6 0.000002682 -0.000000475 0.000000797 30 6 0.000002000 -0.000000407 0.000000579 31 6 0.000003113 -0.000000690 0.000000912 32 1 -0.000001613 -0.000000240 -0.000000741 33 1 -0.000002598 -0.000000672 -0.000001339 34 1 -0.000001929 0.000001456 -0.000000053 35 1 -0.000000143 0.000002719 0.000001261 36 1 0.000000719 -0.000000198 0.000000188 37 1 -0.000000912 -0.000000422 -0.000000575 38 1 0.000000140 -0.000000642 -0.000000245 39 1 0.000001333 -0.000000783 0.000000145 40 1 0.000003373 -0.000000432 0.000001107 41 1 0.000002179 -0.000000300 0.000000710 42 1 0.000000035 -0.000001127 -0.000000530 43 1 -0.000000882 -0.000001429 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001155 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 0.000000014 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 67 DE= 4.55D-12 DEPred=-5.56D-12 R=-8.18D-01 Trust test=-8.18D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00331 0.00513 0.00614 0.01005 Eigenvalues --- 0.01170 0.01352 0.01521 0.01621 0.01840 Eigenvalues --- 0.01862 0.01876 0.01949 0.02076 0.02118 Eigenvalues --- 0.02124 0.02162 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02271 Eigenvalues --- 0.02291 0.02369 0.02482 0.02488 0.02505 Eigenvalues --- 0.02701 0.03607 0.04655 0.05132 0.05488 Eigenvalues --- 0.05579 0.06430 0.06521 0.07259 0.07421 Eigenvalues --- 0.07961 0.08355 0.09145 0.12018 0.12756 Eigenvalues --- 0.14487 0.15748 0.15900 0.15957 0.15982 Eigenvalues --- 0.16003 0.16004 0.16013 0.16066 0.16097 Eigenvalues --- 0.16140 0.16704 0.19866 0.21749 0.22095 Eigenvalues --- 0.22854 0.23005 0.23105 0.23683 0.23819 Eigenvalues --- 0.23921 0.24314 0.24656 0.24902 0.25019 Eigenvalues --- 0.25137 0.25696 0.25864 0.26166 0.26681 Eigenvalues --- 0.28629 0.29074 0.32971 0.33929 0.34732 Eigenvalues --- 0.34906 0.35413 0.35539 0.35777 0.35846 Eigenvalues --- 0.35877 0.35919 0.35958 0.36164 0.36326 Eigenvalues --- 0.36425 0.36507 0.36802 0.38344 0.40744 Eigenvalues --- 0.41169 0.41485 0.42158 0.42532 0.42970 Eigenvalues --- 0.43883 0.45411 0.45690 0.46247 0.46710 Eigenvalues --- 0.46916 0.47147 0.47558 0.47823 0.50044 Eigenvalues --- 0.50151 0.52174 0.52223 0.52557 0.53605 Eigenvalues --- 0.53849 0.54975 0.56047 0.57169 0.58066 Eigenvalues --- 0.60685 0.67341 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.34674926D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00627493D-04 Skip linear search -- no minimum in search direction. 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 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 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2.01414 -0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 -0.00000 0.00000 -0.00005 -0.00005 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000034 0.000004 NO Predicted change in Energy=-5.695572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344307 7.762077 2 9 0 -0.192808 7.364484 1.408838 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753321 5.899694 5.089463 5 1 0 1.810234 5.708266 5.017227 6 7 0 4.879505 6.223234 1.535616 7 7 0 4.822751 8.231674 2.565755 8 7 0 4.702747 7.230427 3.465408 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129077 9.168660 15.927180 11 6 0 4.929747 7.575346 1.428887 12 6 0 4.726999 6.045097 2.832374 13 6 0 4.435488 7.514601 4.850571 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234063 17 6 0 0.555188 8.056932 2.292441 18 6 0 0.538571 9.448493 2.268195 19 6 0 1.343666 10.156653 3.144546 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584518 7.821475 6.499730 22 6 0 2.229491 7.105357 7.620685 23 6 0 1.796172 5.502945 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084643 6.438177 12.147068 27 6 0 0.722357 6.908533 13.395436 28 6 0 0.550619 8.280954 13.594273 29 6 0 0.744848 9.175776 12.537582 30 6 0 1.106561 8.695422 11.294146 31 6 0 0.175593 8.770777 14.882155 32 1 0 5.055358 8.089326 0.490444 33 1 0 4.634202 5.108362 3.353479 34 1 0 1.258251 6.267555 3.202149 35 1 0 -0.146301 9.934165 1.579250 36 1 0 2.592011 8.895555 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217822 5.374843 12.011995 39 1 0 0.573363 6.221109 14.214719 40 1 0 0.611239 10.235634 12.696380 41 1 0 1.258353 9.376610 10.470370 42 1 0 4.713462 8.545393 5.033823 43 1 0 5.020867 6.851122 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153933 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631691 8 N 5.302517 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657670 4.713121 4.189885 4.254700 10 N 9.320713 14.630153 11.545485 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246930 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331785 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417647 6.559730 4.407526 4.361104 24 C 2.557299 8.559278 6.029032 4.879373 4.869717 25 C 3.983313 9.786908 7.035961 6.335607 6.300965 26 C 4.663072 10.853548 8.384120 7.272155 7.203740 27 C 6.038598 12.030127 9.399862 8.609980 8.533375 28 C 6.743147 12.242444 9.258685 9.102423 9.042736 29 C 6.300894 11.314103 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859167 7.001857 6.986985 31 C 8.165207 13.551519 10.503883 10.525427 10.457907 32 H 8.268945 5.376996 5.227159 5.589708 6.057396 33 H 5.025480 5.672013 5.465882 2.679097 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189101 7.623824 5.177871 5.087101 38 H 4.369674 10.880050 8.761952 7.110181 7.027724 39 H 6.720190 12.879631 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199932 9.014104 8.994666 41 H 4.954286 9.394992 5.925352 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902831 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715695 3.435968 5.579971 12.900091 17 C 4.757621 4.279875 4.388760 6.621077 13.697089 18 C 5.457351 4.463562 4.867597 6.861508 13.678155 19 C 5.528345 4.018031 4.466450 6.153795 12.905070 20 C 4.937297 3.327854 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695429 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807173 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353275 2.431061 5.370234 26 C 11.271650 10.439906 9.438726 3.704821 4.818496 27 C 12.585978 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602239 14.045384 34 H 3.986574 4.119274 3.586221 5.785932 13.125071 35 H 6.247530 5.344450 5.863536 7.794846 14.368347 36 H 6.181733 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130238 10.506590 9.414459 4.059820 5.615680 39 H 13.390388 12.561768 11.559334 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841857 3.482036 41 H 10.143291 8.746356 8.095643 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937499 43 H 4.000112 3.234047 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188161 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443661 10.009236 8.100970 7.267672 8.221861 27 C 12.702167 11.329650 9.336454 8.525510 9.416468 28 C 12.948794 11.758388 9.598533 8.809875 9.571104 29 C 11.978224 10.947591 8.687374 7.912676 8.567755 30 C 10.639297 9.577754 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599365 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429032 9.850330 8.137440 7.309233 8.353952 39 H 13.575327 12.117815 10.211581 9.408161 10.342641 40 H 12.356497 11.480361 9.142516 8.407965 8.942006 41 H 9.923310 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431169 7.629148 8.223982 7.788536 6.641300 24 C 6.545361 7.634421 7.998950 7.393601 6.290128 25 C 7.850295 8.852044 9.098699 8.430205 7.405379 26 C 8.961192 10.000718 10.341776 9.743694 8.708895 27 C 10.185880 11.163479 11.414932 10.771122 9.793498 28 C 10.427593 11.304053 11.386103 10.646313 9.751998 29 C 9.496607 10.307798 10.275078 9.463077 8.612546 30 C 8.173998 9.041148 9.075104 8.282958 7.363496 31 C 11.786415 12.615648 12.637367 11.876722 11.035431 32 H 4.728554 4.847657 5.040744 5.009466 4.813610 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287606 8.493291 9.166440 8.800769 7.666933 38 H 8.996763 10.104574 10.582894 10.075376 8.996770 39 H 11.060518 12.062805 12.374839 11.774150 10.784650 40 H 9.915994 10.629761 10.458102 9.580199 8.822492 41 H 7.515788 8.313513 8.234010 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632611 5.289581 6.667116 7.264853 8.713830 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010986 7.081347 9.173812 8.918103 9.959502 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049763 5.868278 7.063603 43 H 2.812450 3.524698 5.229460 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424563 13.664113 13.857841 12.841122 11.518695 33 H 9.575750 10.926301 11.472352 10.771197 9.400289 34 H 8.948230 10.227469 10.608995 9.791407 8.449731 35 H 11.198925 12.228298 12.148234 11.020633 9.873365 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408762 9.522631 8.511973 7.226609 43 H 7.750227 9.004301 9.370718 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891969 4.154575 0.000000 34 H 11.994199 5.009013 3.572628 0.000000 35 H 13.357559 5.625494 7.020646 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289211 6.989736 10.101445 38 H 4.566884 12.443522 9.311958 8.855052 11.466927 39 H 2.665426 14.557961 11.648826 11.033944 13.189381 40 H 2.667060 13.165930 11.391354 10.310416 11.146987 41 H 4.582931 10.755151 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746831 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424178 10.335935 8.854373 43 H 3.371640 6.048269 7.698203 9.818830 9.106248 41 42 43 41 H 0.000000 42 H 6.494978 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429294459 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077384161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000051 -0.000028 0.000016 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2501. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2897 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2501. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2144 1811. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001157 -0.000000234 -0.000000561 2 9 -0.000001775 0.000002789 0.000000641 3 9 0.000000910 -0.000000041 0.000000335 4 8 -0.000001574 0.000000041 -0.000000582 5 1 -0.000001729 0.000000693 -0.000000341 6 7 -0.000002455 -0.000000374 -0.000001171 7 7 -0.000000870 -0.000000616 -0.000000646 8 7 -0.000001288 -0.000000792 -0.000000885 9 7 0.000000646 -0.000000278 0.000000068 10 7 0.000003686 -0.000000757 0.000001076 11 6 -0.000001654 -0.000000341 -0.000000861 12 6 -0.000002148 -0.000000589 -0.000001060 13 6 -0.000000693 -0.000000925 -0.000000646 14 6 -0.000000726 -0.000000040 -0.000000251 15 6 -0.000000518 0.000000753 0.000000137 16 6 -0.000001271 0.000001459 0.000000164 17 6 -0.000001103 0.000002150 0.000000596 18 6 -0.000000218 0.000002109 0.000000958 19 6 0.000000484 0.000001323 0.000000900 20 6 0.000000304 0.000000820 0.000000452 21 6 0.000000031 -0.000000213 -0.000000131 22 6 -0.000000052 -0.000000188 -0.000000123 23 6 -0.000000551 -0.000000361 -0.000000407 24 6 0.000000335 -0.000000397 0.000000038 25 6 0.000001104 -0.000000447 0.000000200 26 6 0.000000862 -0.000000599 0.000000021 27 6 0.000001530 -0.000000634 0.000000288 28 6 0.000002441 -0.000000635 0.000000623 29 6 0.000002640 -0.000000482 0.000000832 30 6 0.000002000 -0.000000432 0.000000575 31 6 0.000003095 -0.000000699 0.000000874 32 1 -0.000001605 -0.000000240 -0.000000756 33 1 -0.000002611 -0.000000670 -0.000001331 34 1 -0.000001933 0.000001456 -0.000000037 35 1 -0.000000152 0.000002720 0.000001250 36 1 0.000000721 -0.000000179 0.000000194 37 1 -0.000000912 -0.000000437 -0.000000543 38 1 0.000000172 -0.000000660 -0.000000263 39 1 0.000001345 -0.000000782 0.000000148 40 1 0.000003363 -0.000000445 0.000001101 41 1 0.000002160 -0.000000295 0.000000694 42 1 0.000000037 -0.000001115 -0.000000536 43 1 -0.000000871 -0.000001417 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000021 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 68 DE= -1.55D-11 DEPred=-5.70D-12 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00092 0.00349 0.00517 0.00611 0.00997 Eigenvalues --- 0.01170 0.01352 0.01516 0.01621 0.01840 Eigenvalues --- 0.01859 0.01875 0.01955 0.02074 0.02118 Eigenvalues --- 0.02124 0.02156 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02271 Eigenvalues --- 0.02291 0.02371 0.02481 0.02487 0.02505 Eigenvalues --- 0.02702 0.03605 0.04650 0.05127 0.05486 Eigenvalues --- 0.05579 0.06436 0.06513 0.07258 0.07399 Eigenvalues --- 0.07958 0.08352 0.09139 0.11974 0.12745 Eigenvalues --- 0.14396 0.15747 0.15891 0.15957 0.15980 Eigenvalues --- 0.16003 0.16004 0.16013 0.16065 0.16094 Eigenvalues --- 0.16140 0.16701 0.19890 0.21708 0.22086 Eigenvalues --- 0.22853 0.23005 0.23099 0.23683 0.23818 Eigenvalues --- 0.23907 0.24299 0.24658 0.24896 0.25017 Eigenvalues --- 0.25139 0.25693 0.25863 0.26163 0.26692 Eigenvalues --- 0.28628 0.29077 0.32964 0.33889 0.34726 Eigenvalues --- 0.34907 0.35413 0.35539 0.35776 0.35847 Eigenvalues --- 0.35877 0.35920 0.35958 0.36163 0.36327 Eigenvalues --- 0.36425 0.36507 0.36800 0.38333 0.40741 Eigenvalues --- 0.41156 0.41491 0.42063 0.42533 0.42969 Eigenvalues --- 0.43864 0.45403 0.45668 0.46247 0.46703 Eigenvalues --- 0.46910 0.47147 0.47560 0.47810 0.50044 Eigenvalues --- 0.50148 0.52097 0.52223 0.52556 0.53595 Eigenvalues --- 0.53869 0.54954 0.56041 0.57176 0.58069 Eigenvalues --- 0.60684 0.67276 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.57967879D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21872342D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 -0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 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-0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94792 D33 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 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-3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00007 0.00007 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000042 0.000004 NO Predicted change in Energy=-9.204966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344308 7.762072 2 9 0 -0.192793 7.364514 1.408815 3 9 0 2.988642 10.101256 4.849802 4 8 0 2.753298 5.899695 5.089459 5 1 0 1.810209 5.708275 5.017220 6 7 0 4.879504 6.223218 1.535625 7 7 0 4.822765 8.231658 2.565765 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899190 7.717135 8.766761 10 7 0 -0.129055 9.168653 15.927191 11 6 0 4.929761 7.575329 1.428897 12 6 0 4.726988 6.045082 2.832382 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057336 4.144989 16 6 0 1.276532 7.346207 3.234051 17 6 0 0.555201 8.056955 2.292425 18 6 0 0.538597 9.448516 2.268180 19 6 0 1.343691 10.156668 3.144538 20 6 0 2.093882 9.443101 4.035542 21 6 0 2.584505 7.821475 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084714 6.438181 12.147086 27 6 0 0.722435 6.908535 13.395457 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744783 9.175768 12.537570 30 6 0 1.106490 8.695416 11.294132 31 6 0 0.175609 8.770772 14.882164 32 1 0 5.055384 8.089309 0.490455 33 1 0 4.634177 5.108347 3.353486 34 1 0 1.258244 6.267571 3.202135 35 1 0 -0.146266 9.934194 1.579230 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648493 4.628802 9.985845 38 1 0 1.217953 5.374853 12.012026 39 1 0 0.573501 6.221116 14.214754 40 1 0 0.611120 10.235621 12.696356 41 1 0 1.258224 9.376600 10.470342 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020850 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801022 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200658 5.440433 4.153933 4.669823 7 N 6.484101 5.219798 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618897 2.865076 3.618253 9 N 2.598338 7.657683 4.713120 4.189885 4.254703 10 N 9.320711 14.630182 11.545489 11.681201 11.608722 11 C 7.235834 5.126930 4.674488 4.576512 5.108185 12 C 5.568775 5.288827 4.852255 3.001831 3.659858 13 C 4.246924 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479379 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063958 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843059 2.389683 2.694992 22 C 1.766721 6.672469 4.150845 2.852210 2.984232 23 C 1.677169 8.417664 6.559729 4.407526 4.361109 24 C 2.557299 8.559296 6.029031 4.879372 4.869721 25 C 3.983313 9.786930 7.035961 6.335607 6.300970 26 C 4.663071 10.853598 8.384116 7.272155 7.203756 27 C 6.038596 12.030177 9.399860 8.609980 8.533390 28 C 6.743145 12.242470 9.258687 9.102422 9.042740 29 C 6.300893 11.314101 8.061836 8.380999 8.349510 30 C 4.997514 10.058773 6.859173 7.001856 6.986977 31 C 8.165206 13.551547 10.503886 10.525427 10.457912 32 H 8.268944 5.376996 5.227167 5.589710 6.057399 33 H 5.025472 5.672008 5.465884 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435674 1.977879 35 H 8.059596 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623824 5.177872 5.087107 38 H 4.369672 10.880121 8.761944 7.110181 7.027749 39 H 6.720189 12.879698 10.420686 9.387536 9.294465 40 H 7.134681 11.674679 8.199943 9.014103 8.994654 41 H 4.954285 9.394957 5.925364 6.578602 6.595289 42 H 4.882743 6.213413 2.330155 3.293170 4.059347 43 H 3.902822 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520258 14.280273 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636940 12.034583 16 C 4.138497 3.715695 3.435966 5.579980 12.900108 17 C 4.757619 4.279875 4.388757 6.621089 13.697114 18 C 5.457350 4.463563 4.867595 6.861520 13.678181 19 C 5.528346 4.018034 4.466450 6.153804 12.905091 20 C 4.937299 3.327858 3.468025 5.039970 12.100747 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837244 1.340469 8.877946 23 C 8.453264 7.934173 6.807166 2.298117 7.752102 24 C 8.844082 7.969740 6.992064 1.332971 6.837549 25 C 10.264085 9.270736 8.353269 2.431061 5.370234 26 C 11.271635 10.439890 9.438705 3.704820 4.818496 27 C 12.585964 11.655282 10.702904 4.843904 3.498978 28 C 12.976308 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378691 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319811 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986571 4.119273 3.586218 5.785940 13.125087 35 H 6.247529 5.344450 5.863534 7.794860 14.368379 36 H 6.181735 4.673869 4.143966 2.545962 9.701691 37 H 9.186284 8.838222 7.655900 3.329687 7.685670 38 H 11.130214 10.506562 9.414425 4.059816 5.615680 39 H 13.390369 12.561746 11.559307 5.803115 3.480517 40 H 12.604777 11.152699 10.534843 4.841860 3.482035 41 H 10.143306 8.746381 8.095667 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612349 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426261 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424749 22 C 6.771309 5.503597 3.564745 2.556191 3.607865 23 C 8.788089 7.188153 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325550 9.034229 6.989847 6.140868 7.021121 26 C 11.443647 10.009216 8.100945 7.267669 8.221877 27 C 12.702156 11.329632 9.336432 8.525508 9.416484 28 C 12.948792 11.758381 9.598525 8.809876 9.571114 29 C 11.978233 10.947595 8.687382 7.912680 8.567757 30 C 10.639307 9.577760 7.348191 6.542541 7.240137 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281897 3.495483 3.790414 2.785412 2.174664 35 H 5.599365 6.359574 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626531 7.915492 6.516596 5.651035 6.785041 38 H 11.429008 9.850300 8.137400 7.309227 8.353972 39 H 13.575309 12.117790 10.211549 9.408158 10.342661 40 H 12.356514 11.480374 9.142537 8.407971 8.942003 41 H 9.923330 9.026061 6.718912 5.936233 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844045 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665603 6.082659 5.489169 4.282133 23 C 6.431180 7.629162 8.223996 7.788546 6.641305 24 C 6.545373 7.634436 7.998965 7.393612 6.290134 25 C 7.850308 8.852062 9.098717 8.430219 7.405387 26 C 8.961223 10.000758 10.341815 9.743721 8.708910 27 C 10.185910 11.163519 11.414972 10.771150 9.793513 28 C 10.427609 11.304075 11.386126 10.646331 9.752009 29 C 9.496606 10.307798 10.275080 9.463082 8.612550 30 C 8.173994 9.041143 9.075101 8.282958 7.363497 31 C 11.786431 12.615671 12.637392 11.876741 11.035443 32 H 4.728556 4.847658 5.040746 5.009471 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854926 4.842635 3.901277 2.687328 37 H 7.287618 8.493305 9.166454 8.800778 7.666939 38 H 8.996806 10.104630 10.582948 10.075411 8.996787 39 H 11.060557 12.062859 12.374892 11.774185 10.784669 40 H 9.915983 10.629746 10.458090 9.580194 8.822492 41 H 7.515766 8.313485 8.233984 7.367714 6.489175 42 H 4.060750 5.004496 5.088611 4.185813 2.943582 43 H 4.396090 5.619593 6.097229 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012267 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250609 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667106 7.264843 8.713820 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010990 7.081356 9.173828 8.918120 9.959525 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684277 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524691 5.229447 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424552 13.664105 13.857842 12.841132 11.518705 33 H 9.575727 10.926280 11.472342 10.771198 9.400292 34 H 8.948261 10.227499 10.609009 9.791404 8.449726 35 H 11.198973 12.228347 12.148262 11.020635 9.873362 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204785 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385281 2.139483 1.079659 42 H 8.258721 9.408737 9.522624 8.511986 7.226625 43 H 7.750188 9.004265 9.370704 8.570122 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994214 5.009013 3.572622 0.000000 35 H 13.357590 5.625495 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828832 37 H 6.580216 10.665105 7.289202 6.989748 10.101462 38 H 4.566885 12.443502 9.311924 8.855097 11.466992 39 H 2.665426 14.557947 11.648798 11.033983 13.189445 40 H 2.667060 13.165947 11.391363 10.310403 11.146972 41 H 4.582931 10.755171 8.959056 7.905244 9.018612 42 H 10.845855 4.578993 3.826620 4.525708 6.122092 43 H 10.746816 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424132 10.335899 8.854401 43 H 3.371639 6.048258 7.698142 9.818781 9.106272 41 42 43 41 H 0.000000 42 H 6.495016 0.000000 43 H 6.738164 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356118 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426306420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074396140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000063 0.000035 -0.000019 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1218 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3051 2904. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001140 -0.000000252 -0.000000543 2 9 -0.000001787 0.000002780 0.000000643 3 9 0.000000959 -0.000000006 0.000000385 4 8 -0.000001593 0.000000076 -0.000000598 5 1 -0.000001734 0.000000665 -0.000000340 6 7 -0.000002454 -0.000000374 -0.000001162 7 7 -0.000000905 -0.000000593 -0.000000634 8 7 -0.000001260 -0.000000735 -0.000000868 9 7 0.000000633 -0.000000293 0.000000107 10 7 0.000003675 -0.000000762 0.000001052 11 6 -0.000001644 -0.000000404 -0.000000819 12 6 -0.000002166 -0.000000589 -0.000001129 13 6 -0.000000679 -0.000000908 -0.000000695 14 6 -0.000000693 -0.000000031 -0.000000331 15 6 -0.000000507 0.000000665 0.000000197 16 6 -0.000001231 0.000001443 0.000000216 17 6 -0.000001095 0.000002111 0.000000589 18 6 -0.000000255 0.000002096 0.000000926 19 6 0.000000445 0.000001531 0.000000840 20 6 0.000000287 0.000000686 0.000000475 21 6 0.000000019 -0.000000134 -0.000000083 22 6 -0.000000113 -0.000000236 -0.000000100 23 6 -0.000000520 -0.000000372 -0.000000437 24 6 0.000000415 -0.000000362 -0.000000019 25 6 0.000001067 -0.000000450 0.000000184 26 6 0.000000850 -0.000000600 0.000000040 27 6 0.000001501 -0.000000691 0.000000265 28 6 0.000002432 -0.000000624 0.000000644 29 6 0.000002687 -0.000000470 0.000000799 30 6 0.000002003 -0.000000415 0.000000573 31 6 0.000003109 -0.000000689 0.000000921 32 1 -0.000001614 -0.000000240 -0.000000742 33 1 -0.000002600 -0.000000673 -0.000001337 34 1 -0.000001931 0.000001454 -0.000000048 35 1 -0.000000147 0.000002718 0.000001261 36 1 0.000000715 -0.000000195 0.000000190 37 1 -0.000000914 -0.000000423 -0.000000580 38 1 0.000000136 -0.000000639 -0.000000242 39 1 0.000001331 -0.000000783 0.000000145 40 1 0.000003375 -0.000000431 0.000001108 41 1 0.000002182 -0.000000299 0.000000712 42 1 0.000000039 -0.000001125 -0.000000531 43 1 -0.000000879 -0.000001428 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000019 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 69 DE= 1.86D-11 DEPred=-9.20D-12 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00328 0.00513 0.00615 0.01005 Eigenvalues --- 0.01170 0.01351 0.01521 0.01621 0.01840 Eigenvalues --- 0.01863 0.01876 0.01949 0.02077 0.02118 Eigenvalues --- 0.02124 0.02162 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02274 Eigenvalues --- 0.02291 0.02370 0.02482 0.02488 0.02505 Eigenvalues --- 0.02704 0.03608 0.04655 0.05130 0.05489 Eigenvalues --- 0.05579 0.06430 0.06523 0.07260 0.07425 Eigenvalues --- 0.07961 0.08355 0.09144 0.12023 0.12758 Eigenvalues --- 0.14500 0.15749 0.15900 0.15956 0.15983 Eigenvalues --- 0.16003 0.16004 0.16013 0.16067 0.16098 Eigenvalues --- 0.16141 0.16712 0.19865 0.21746 0.22095 Eigenvalues --- 0.22850 0.23005 0.23107 0.23684 0.23820 Eigenvalues --- 0.23922 0.24317 0.24661 0.24904 0.25018 Eigenvalues --- 0.25140 0.25700 0.25864 0.26176 0.26696 Eigenvalues --- 0.28637 0.29095 0.32974 0.33932 0.34735 Eigenvalues --- 0.34905 0.35411 0.35540 0.35777 0.35847 Eigenvalues --- 0.35877 0.35919 0.35957 0.36166 0.36327 Eigenvalues --- 0.36427 0.36512 0.36803 0.38335 0.40753 Eigenvalues --- 0.41175 0.41482 0.42172 0.42540 0.42970 Eigenvalues --- 0.43884 0.45405 0.45693 0.46248 0.46700 Eigenvalues --- 0.46903 0.47149 0.47562 0.47797 0.50054 Eigenvalues --- 0.50164 0.52187 0.52226 0.52557 0.53602 Eigenvalues --- 0.53847 0.54971 0.56068 0.57189 0.58089 Eigenvalues --- 0.60693 0.67320 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.61676446D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06828920D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 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2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00008 -0.00008 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.121039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233364 5.344307 7.762078 2 9 0 -0.192810 7.364479 1.408842 3 9 0 2.988630 10.101256 4.849797 4 8 0 2.753325 5.899694 5.089464 5 1 0 1.810238 5.708265 5.017228 6 7 0 4.879504 6.223236 1.535614 7 7 0 4.822749 8.231676 2.565753 8 7 0 4.702748 7.230429 3.465407 9 7 0 1.899202 7.717133 8.766762 10 7 0 -0.129082 9.168661 15.927178 11 6 0 4.929743 7.575348 1.428885 12 6 0 4.727001 6.045099 2.832372 13 6 0 4.435490 7.514603 4.850570 14 6 0 2.939413 7.292769 5.172215 15 6 0 2.056325 8.057327 4.144995 16 6 0 1.276531 7.346188 3.234065 17 6 0 0.555186 8.056928 2.292444 18 6 0 0.538568 9.448490 2.268198 19 6 0 1.343663 10.156651 3.144547 20 6 0 2.093869 9.443092 4.035546 21 6 0 2.584521 7.821475 6.499730 22 6 0 2.229494 7.105356 7.620685 23 6 0 1.796175 5.502945 9.373474 24 6 0 1.660174 6.848507 9.749190 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084633 6.438176 12.147065 27 6 0 0.722346 6.908532 13.395433 28 6 0 0.550618 8.280955 13.594272 29 6 0 0.744857 9.175777 12.537583 30 6 0 1.106571 8.695423 11.294147 31 6 0 0.175590 8.770778 14.882154 32 1 0 5.055352 8.089329 0.490441 33 1 0 4.634206 5.108364 3.353477 34 1 0 1.258252 6.267553 3.202152 35 1 0 -0.146306 9.934161 1.579254 36 1 0 2.592013 8.895555 6.618912 37 1 0 1.648526 4.628799 9.985849 38 1 0 1.217804 5.374842 12.011991 39 1 0 0.573343 6.221109 14.214713 40 1 0 0.611255 10.235636 12.696383 41 1 0 1.258371 9.376611 10.470373 42 1 0 4.713463 8.545395 5.033821 43 1 0 5.020870 6.851124 5.483610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094435 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214965 0.000000 5 H 2.801017 4.446988 4.551375 0.965027 0.000000 6 N 6.822274 5.200662 5.440428 4.153933 4.669821 7 N 6.484104 5.219799 3.475080 4.011205 4.631690 8 N 5.302518 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657667 4.713121 4.189885 4.254700 10 N 9.320713 14.630147 11.545485 11.681201 11.608717 11 C 7.235837 5.126931 4.674481 4.576510 5.108182 12 C 5.568782 5.288832 4.852252 3.001833 3.659858 13 C 4.246931 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524942 3.609041 2.354482 2.456260 2.517825 16 C 5.042415 2.343233 3.623847 2.777727 2.479376 17 C 6.331783 1.348976 4.079336 4.160384 3.809964 18 C 7.063948 2.369917 3.618503 5.045656 4.812858 19 C 6.728433 3.629001 2.369992 4.887897 4.848997 20 C 5.541347 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672458 4.150846 2.852210 2.984230 23 C 1.677169 8.417644 6.559730 4.407526 4.361104 24 C 2.557299 8.559275 6.029032 4.879373 4.869716 25 C 3.983314 9.786904 7.035961 6.335607 6.300965 26 C 4.663073 10.853540 8.384121 7.272155 7.203738 27 C 6.038598 12.030118 9.399863 8.609980 8.533373 28 C 6.743147 12.242439 9.258685 9.102423 9.042735 29 C 6.300894 11.314102 8.061829 8.381000 8.349516 30 C 4.997515 10.058780 6.859166 7.001857 6.986986 31 C 8.165208 13.551514 10.503882 10.525427 10.457907 32 H 8.268945 5.376995 5.227157 5.589708 6.057395 33 H 5.025482 5.672014 5.465882 2.679098 3.332078 34 H 4.753541 2.554367 4.517325 2.435674 1.977876 35 H 8.059584 2.575745 4.533453 6.083285 5.788430 36 H 3.747908 6.102808 2.177335 3.367554 3.651765 37 H 2.408142 9.189097 7.623824 5.177871 5.087100 38 H 4.369674 10.880039 8.761954 7.110181 7.027720 39 H 6.720190 12.879620 10.420691 9.387535 9.294442 40 H 7.134682 11.674700 8.199931 9.014104 8.994668 41 H 4.954286 9.394996 5.925351 6.578604 6.595310 42 H 4.882749 6.213417 2.330154 3.293170 4.059347 43 H 3.902833 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520263 14.280274 13.505520 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783003 14.311258 13 C 3.585207 2.425809 1.439048 4.670154 12.093902 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259472 3.190220 2.854673 4.636933 12.034570 16 C 4.138499 3.715695 3.435968 5.579969 12.900087 17 C 4.757620 4.279875 4.388760 6.621075 13.697085 18 C 5.457350 4.463561 4.867597 6.861506 13.678150 19 C 5.528344 4.018030 4.466450 6.153793 12.905067 20 C 4.937296 3.327853 3.468023 5.039964 12.100732 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791882 4.837248 1.340468 8.877946 23 C 8.453270 7.934178 6.807174 2.298117 7.752105 24 C 8.844088 7.969743 6.992071 1.332971 6.837549 25 C 10.264090 9.270739 8.353276 2.431061 5.370234 26 C 11.271652 10.439908 9.438729 3.704822 4.818496 27 C 12.585980 11.655298 10.702926 4.843905 3.498978 28 C 12.976313 11.827162 10.997168 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497889 8.738872 2.823649 4.818274 31 C 14.378696 13.174993 12.377801 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319808 33 H 2.146564 3.226629 2.126120 6.602240 14.045386 34 H 3.986575 4.119274 3.586221 5.785930 13.125068 35 H 6.247530 5.344449 5.863536 7.794844 14.368341 36 H 6.181733 4.673865 4.143965 2.545962 9.701688 37 H 9.186290 8.838226 7.655908 3.329687 7.685676 38 H 11.130242 10.506595 9.414464 4.059820 5.615679 39 H 13.390391 12.561771 11.559338 5.803117 3.480517 40 H 12.604763 11.152676 10.534823 4.841857 3.482036 41 H 10.143288 8.746353 8.095640 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937500 43 H 4.000112 3.234048 2.078033 4.612360 11.872703 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983226 3.592291 2.540239 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484909 4.662941 4.679197 3.815961 2.384400 18 C 4.847218 5.426263 5.059107 4.341026 2.785909 19 C 4.739893 5.333787 4.410252 3.854825 2.432271 20 C 4.280810 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424746 22 C 6.771309 5.503601 3.564750 2.556191 3.607860 23 C 8.788093 7.188162 5.609760 4.707550 5.824906 24 C 8.969162 7.608763 5.669440 4.773104 5.746754 25 C 10.325553 9.034237 6.989856 6.140868 7.021112 26 C 11.443663 10.009239 8.100974 7.267673 8.221858 27 C 12.702169 11.329653 9.336458 8.525510 9.416465 28 C 12.948794 11.758390 9.598534 8.809875 9.571102 29 C 11.978223 10.947591 8.687373 7.912676 8.567754 30 C 10.639295 9.577754 7.348179 6.542538 7.240136 31 C 14.318570 13.165937 10.970752 10.203241 10.923953 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599364 6.359577 6.127693 5.422913 3.867443 36 H 5.843313 5.198188 2.903872 2.186902 2.666431 37 H 9.626535 7.915501 6.516604 5.651035 6.785033 38 H 11.429035 9.850335 8.137446 7.309235 8.353949 39 H 13.575330 12.117819 10.211586 9.408162 10.342638 40 H 12.356495 11.480360 9.142514 8.407965 8.942006 41 H 9.923307 9.026042 6.718880 5.936226 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549831 4.677061 4.973829 4.272005 2.990416 22 C 4.495394 5.665593 6.082649 5.489162 4.282128 23 C 6.431167 7.629145 8.223980 7.788534 6.641299 24 C 6.545359 7.634418 7.998948 7.393599 6.290127 25 C 7.850292 8.852041 9.098695 8.430202 7.405378 26 C 8.961187 10.000711 10.341769 9.743689 8.708893 27 C 10.185875 11.163472 11.414925 10.771117 9.793495 28 C 10.427590 11.304049 11.386099 10.646310 9.751996 29 C 9.496606 10.307797 10.275077 9.463076 8.612545 30 C 8.173998 9.041148 9.075103 8.282957 7.363495 31 C 11.786411 12.615643 12.637362 11.876719 11.035429 32 H 4.728553 4.847655 5.040742 5.009464 4.813608 33 H 4.036842 5.143756 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287604 8.493288 9.166437 8.800767 7.666932 38 H 8.996757 10.104565 10.582886 10.075371 8.996767 39 H 11.060511 12.062797 12.374831 11.774144 10.784647 40 H 9.915994 10.629762 10.458103 9.580199 8.822491 41 H 7.515790 8.313516 8.234013 7.367731 6.489181 42 H 4.060753 5.004499 5.088615 4.185815 2.943584 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788992 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502946 7.732661 9.809173 9.939382 11.272769 33 H 4.632611 5.289582 6.667118 7.264854 8.713832 34 H 3.879135 4.600941 6.241730 6.585041 7.952680 35 H 6.010986 7.081345 9.173809 8.918099 9.959498 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638505 3.393213 40 H 6.936890 6.179001 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049764 5.868280 7.063604 43 H 2.812451 3.524699 5.229463 5.430420 6.752151 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664114 13.857840 12.841120 11.518693 33 H 9.575754 10.926304 11.472354 10.771197 9.400290 34 H 8.948225 10.227464 10.608992 9.791406 8.449731 35 H 11.198918 12.228290 12.148229 11.020631 9.873365 36 H 6.234692 7.305145 7.293879 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291784 4.306134 38 H 1.080120 2.124052 3.375536 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258754 9.408766 9.522633 8.511971 7.226608 43 H 7.750234 9.004307 9.370721 8.570113 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211766 0.000000 33 H 12.891971 4.154575 0.000000 34 H 11.994196 5.009013 3.572629 0.000000 35 H 13.357553 5.625492 7.020646 4.248599 0.000000 36 H 8.610217 6.654036 5.401522 4.512158 5.828829 37 H 6.580222 10.665107 7.289213 6.989734 10.101442 38 H 4.566884 12.443525 9.311964 8.855046 11.466917 39 H 2.665426 14.557963 11.648831 11.033937 13.189370 40 H 2.667060 13.165927 11.391353 10.310417 11.146988 41 H 4.582931 10.755148 8.959041 7.905270 9.018647 42 H 10.845863 4.578994 3.826620 4.525711 6.122096 43 H 10.746834 5.144519 2.779242 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944345 2.472205 42 H 2.671268 7.018272 8.424185 10.335941 8.854370 43 H 3.371640 6.048272 7.698212 9.818838 9.106245 41 42 43 41 H 0.000000 42 H 6.494973 0.000000 43 H 6.738122 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0430100410 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0078190099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000072 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2139 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001172 -0.000000224 -0.000000553 2 9 -0.000001771 0.000002787 0.000000633 3 9 0.000000903 -0.000000051 0.000000328 4 8 -0.000001563 0.000000021 -0.000000583 5 1 -0.000001729 0.000000700 -0.000000334 6 7 -0.000002457 -0.000000365 -0.000001194 7 7 -0.000000851 -0.000000630 -0.000000648 8 7 -0.000001312 -0.000000821 -0.000000912 9 7 0.000000653 -0.000000276 0.000000041 10 7 0.000003693 -0.000000756 0.000001076 11 6 -0.000001657 -0.000000318 -0.000000878 12 6 -0.000002129 -0.000000577 -0.000001009 13 6 -0.000000714 -0.000000934 -0.000000616 14 6 -0.000000742 -0.000000019 -0.000000222 15 6 -0.000000499 0.000000744 0.000000143 16 6 -0.000001279 0.000001472 0.000000140 17 6 -0.000001111 0.000002176 0.000000597 18 6 -0.000000211 0.000002091 0.000000969 19 6 0.000000488 0.000001293 0.000000911 20 6 0.000000307 0.000000853 0.000000442 21 6 0.000000037 -0.000000241 -0.000000172 22 6 -0.000000035 -0.000000178 -0.000000106 23 6 -0.000000541 -0.000000360 -0.000000424 24 6 0.000000304 -0.000000407 0.000000076 25 6 0.000001114 -0.000000435 0.000000199 26 6 0.000000866 -0.000000601 0.000000007 27 6 0.000001533 -0.000000615 0.000000300 28 6 0.000002452 -0.000000649 0.000000604 29 6 0.000002629 -0.000000477 0.000000843 30 6 0.000002004 -0.000000450 0.000000566 31 6 0.000003078 -0.000000696 0.000000887 32 1 -0.000001603 -0.000000241 -0.000000763 33 1 -0.000002618 -0.000000672 -0.000001327 34 1 -0.000001938 0.000001456 -0.000000030 35 1 -0.000000157 0.000002720 0.000001246 36 1 0.000000719 -0.000000170 0.000000197 37 1 -0.000000911 -0.000000443 -0.000000535 38 1 0.000000179 -0.000000665 -0.000000267 39 1 0.000001347 -0.000000783 0.000000150 40 1 0.000003361 -0.000000446 0.000001101 41 1 0.000002155 -0.000000292 0.000000691 42 1 0.000000041 -0.000001109 -0.000000538 43 1 -0.000000862 -0.000001413 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001155 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 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 70 DE= 4.55D-13 DEPred=-1.12D-11 R=-4.06D-02 Trust test=-4.06D-02 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00352 0.00518 0.00611 0.00994 Eigenvalues --- 0.01171 0.01352 0.01515 0.01621 0.01840 Eigenvalues --- 0.01858 0.01875 0.01957 0.02074 0.02118 Eigenvalues --- 0.02124 0.02155 0.02183 0.02188 0.02220 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02273 Eigenvalues --- 0.02292 0.02372 0.02481 0.02487 0.02505 Eigenvalues --- 0.02704 0.03605 0.04649 0.05123 0.05485 Eigenvalues --- 0.05579 0.06438 0.06512 0.07258 0.07394 Eigenvalues --- 0.07958 0.08351 0.09136 0.11967 0.12743 Eigenvalues --- 0.14372 0.15747 0.15889 0.15956 0.15979 Eigenvalues --- 0.16003 0.16004 0.16014 0.16065 0.16094 Eigenvalues --- 0.16141 0.16705 0.19896 0.21691 0.22084 Eigenvalues --- 0.22850 0.23005 0.23099 0.23684 0.23818 Eigenvalues --- 0.23903 0.24295 0.24662 0.24896 0.25017 Eigenvalues --- 0.25141 0.25696 0.25863 0.26170 0.26707 Eigenvalues --- 0.28635 0.29096 0.32965 0.33883 0.34725 Eigenvalues --- 0.34907 0.35412 0.35539 0.35776 0.35848 Eigenvalues --- 0.35877 0.35920 0.35957 0.36163 0.36328 Eigenvalues --- 0.36426 0.36511 0.36800 0.38326 0.40747 Eigenvalues --- 0.41156 0.41494 0.42045 0.42539 0.42969 Eigenvalues --- 0.43859 0.45394 0.45664 0.46247 0.46692 Eigenvalues --- 0.46895 0.47148 0.47563 0.47784 0.50053 Eigenvalues --- 0.50158 0.52086 0.52226 0.52556 0.53590 Eigenvalues --- 0.53877 0.54944 0.56055 0.57196 0.58087 Eigenvalues --- 0.60691 0.67242 1.28866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.60949825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45349 0.54651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 0.00000 2.53312 R14 2.51895 0.00000 -0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 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2.10816 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 -0.00000 0.00000 2.09988 A63 2.09479 0.00000 -0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 -0.00000 0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 -0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 -0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 -0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D4 3.13771 0.00000 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-0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 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 0.000027 0.000004 NO Predicted change in Energy=-1.185463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233346 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292432 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217886 5.374848 12.012010 39 1 0 0.573431 6.221113 14.214736 40 1 0 0.611181 10.235627 12.696368 41 1 0 1.258290 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417657 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420688 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279877 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612353 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021118 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117802 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431176 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307799 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728557 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996785 10.104602 10.582921 10.075393 8.996779 39 H 11.060538 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004497 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750207 9.004283 9.370710 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855075 11.466959 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048262 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427407818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075497542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000040 0.000022 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2802 1249. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000244 -0.000000556 2 9 -0.000001783 0.000002788 0.000000651 3 9 0.000000964 0.000000007 0.000000381 4 8 -0.000001590 0.000000079 -0.000000584 5 1 -0.000001734 0.000000671 -0.000000350 6 7 -0.000002453 -0.000000376 -0.000001146 7 7 -0.000000903 -0.000000606 -0.000000633 8 7 -0.000001251 -0.000000733 -0.000000845 9 7 0.000000637 -0.000000278 0.000000097 10 7 0.000003673 -0.000000760 0.000001066 11 6 -0.000001647 -0.000000394 -0.000000833 12 6 -0.000002174 -0.000000593 -0.000001137 13 6 -0.000000661 -0.000000912 -0.000000707 14 6 -0.000000702 -0.000000041 -0.000000309 15 6 -0.000000532 0.000000695 0.000000156 16 6 -0.000001242 0.000001439 0.000000215 17 6 -0.000001089 0.000002119 0.000000593 18 6 -0.000000238 0.000002127 0.000000937 19 6 0.000000442 0.000001445 0.000000840 20 6 0.000000271 0.000000710 0.000000457 21 6 0.000000020 -0.000000162 -0.000000072 22 6 -0.000000091 -0.000000221 -0.000000126 23 6 -0.000000550 -0.000000380 -0.000000406 24 6 0.000000394 -0.000000374 -0.000000037 25 6 0.000001082 -0.000000455 0.000000203 26 6 0.000000847 -0.000000606 0.000000059 27 6 0.000001509 -0.000000657 0.000000271 28 6 0.000002424 -0.000000618 0.000000664 29 6 0.000002669 -0.000000491 0.000000822 30 6 0.000002000 -0.000000394 0.000000584 31 6 0.000003125 -0.000000706 0.000000854 32 1 -0.000001611 -0.000000239 -0.000000744 33 1 -0.000002598 -0.000000673 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002715 0.000001264 36 1 0.000000722 -0.000000197 0.000000189 37 1 -0.000000913 -0.000000425 -0.000000559 38 1 0.000000152 -0.000000650 -0.000000256 39 1 0.000001335 -0.000000780 0.000000139 40 1 0.000003373 -0.000000438 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001127 -0.000000530 43 1 -0.000000883 -0.000001425 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 71 DE= 5.91D-12 DEPred=-1.19D-11 R=-4.99D-01 Trust test=-4.99D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00327 0.00513 0.00615 0.01005 Eigenvalues --- 0.01170 0.01352 0.01522 0.01621 0.01840 Eigenvalues --- 0.01861 0.01877 0.01951 0.02077 0.02118 Eigenvalues --- 0.02124 0.02162 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02275 Eigenvalues --- 0.02292 0.02371 0.02482 0.02489 0.02505 Eigenvalues --- 0.02707 0.03609 0.04657 0.05127 0.05489 Eigenvalues --- 0.05580 0.06433 0.06528 0.07260 0.07427 Eigenvalues --- 0.07960 0.08355 0.09145 0.12022 0.12757 Eigenvalues --- 0.14497 0.15751 0.15899 0.15955 0.15983 Eigenvalues --- 0.16003 0.16004 0.16013 0.16067 0.16097 Eigenvalues --- 0.16142 0.16718 0.19862 0.21736 0.22094 Eigenvalues --- 0.22851 0.23004 0.23109 0.23688 0.23817 Eigenvalues --- 0.23927 0.24320 0.24668 0.24902 0.25016 Eigenvalues --- 0.25146 0.25700 0.25865 0.26182 0.26712 Eigenvalues --- 0.28645 0.29116 0.32977 0.33938 0.34733 Eigenvalues --- 0.34905 0.35410 0.35541 0.35776 0.35848 Eigenvalues --- 0.35877 0.35920 0.35957 0.36167 0.36328 Eigenvalues --- 0.36427 0.36516 0.36811 0.38342 0.40760 Eigenvalues --- 0.41184 0.41480 0.42192 0.42546 0.42969 Eigenvalues --- 0.43887 0.45402 0.45704 0.46249 0.46688 Eigenvalues --- 0.46891 0.47152 0.47567 0.47775 0.50072 Eigenvalues --- 0.50171 0.52189 0.52233 0.52558 0.53599 Eigenvalues --- 0.53842 0.54973 0.56086 0.57209 0.58109 Eigenvalues --- 0.60706 0.67336 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.45069432D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03268892D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 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0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08829 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.811497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192807 7.364484 1.408836 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810233 5.708266 5.017227 6 7 0 4.879506 6.223233 1.535617 7 7 0 4.822752 8.231673 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129076 9.168660 15.927180 11 6 0 4.929748 7.575345 1.428888 12 6 0 4.726999 6.045096 2.832374 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234062 17 6 0 0.555188 8.056932 2.292440 18 6 0 0.538572 9.448494 2.268194 19 6 0 1.343667 10.156654 3.144545 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584517 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796171 5.502945 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084645 6.438177 12.147068 27 6 0 0.722360 6.908533 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744847 9.175776 12.537582 30 6 0 1.106559 8.695422 11.294145 31 6 0 0.175594 8.770777 14.882156 32 1 0 5.055360 8.089325 0.490444 33 1 0 4.634201 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202148 35 1 0 -0.146300 9.934165 1.579249 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217826 5.374843 12.011996 39 1 0 0.573368 6.221110 14.214720 40 1 0 0.611236 10.235633 12.696379 41 1 0 1.258349 9.376610 10.470369 42 1 0 4.713461 8.545393 5.033823 43 1 0 5.020866 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153934 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631692 8 N 5.302517 5.311677 3.618894 2.865077 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630155 11.545486 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559279 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853550 8.384120 7.272155 7.203741 27 C 6.038597 12.030129 9.399862 8.609980 8.533376 28 C 6.743146 12.242446 9.258685 9.102423 9.042736 29 C 6.300894 11.314104 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859167 7.001857 6.986985 31 C 8.165207 13.551521 10.503883 10.525428 10.457908 32 H 8.268945 5.376997 5.227160 5.589709 6.057397 33 H 5.025480 5.672013 5.465882 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177871 5.087101 38 H 4.369674 10.880053 8.761952 7.110181 7.027724 39 H 6.720190 12.879634 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394992 5.925353 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636934 12.034573 16 C 4.138499 3.715696 3.435968 5.579971 12.900092 17 C 4.757621 4.279876 4.388760 6.621078 13.697091 18 C 5.457351 4.463563 4.867597 6.861508 13.678156 19 C 5.528346 4.018032 4.466450 6.153795 12.905071 20 C 4.937298 3.327855 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747444 2.370650 9.902289 22 C 6.695430 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986575 4.119275 3.586221 5.785932 13.125072 35 H 6.247531 5.344451 5.863536 7.794847 14.368348 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506589 9.414457 4.059820 5.615680 39 H 13.390388 12.561767 11.559333 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841858 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847221 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564748 2.556191 3.607861 23 C 8.788093 7.188160 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989854 6.140868 7.021114 26 C 11.443660 10.009235 8.100969 7.267672 8.221862 27 C 12.702167 11.329649 9.336453 8.525510 9.416469 28 C 12.948794 11.758388 9.598532 8.809875 9.571105 29 C 11.978224 10.947591 8.687374 7.912677 8.567756 30 C 10.639297 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281899 3.495487 3.790416 2.785412 2.174664 35 H 5.599366 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850329 8.137438 7.309233 8.353953 39 H 13.575327 12.117814 10.211579 9.408161 10.342642 40 H 12.356498 11.480361 9.142517 8.407966 8.942007 41 H 9.923311 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788537 6.641300 24 C 6.545362 7.634422 7.998951 7.393602 6.290128 25 C 7.850296 8.852045 9.098700 8.430206 7.405380 26 C 8.961194 10.000719 10.341777 9.743695 8.708896 27 C 10.185882 11.163480 11.414933 10.771123 9.793498 28 C 10.427594 11.304055 11.386104 10.646314 9.751999 29 C 9.496607 10.307799 10.275079 9.463078 8.612546 30 C 8.173999 9.041149 9.075104 8.282958 7.363496 31 C 11.786416 12.615649 12.637368 11.876723 11.035432 32 H 4.728555 4.847658 5.040745 5.009468 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166440 8.800769 7.666934 38 H 8.996765 10.104576 10.582896 10.075377 8.996770 39 H 11.060519 12.062807 12.374841 11.774151 10.784651 40 H 9.915994 10.629761 10.458103 9.580200 8.822492 41 H 7.515788 8.313513 8.234010 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632610 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585044 7.952684 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430417 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472351 10.771197 9.400289 34 H 8.948231 10.227471 10.608996 9.791407 8.449731 35 H 11.198927 12.228300 12.148236 11.020633 9.873366 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522630 8.511973 7.226610 43 H 7.750225 9.004299 9.370717 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994200 5.009014 3.572627 0.000000 35 H 13.357560 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989737 10.101446 38 H 4.566884 12.443522 9.311957 8.855054 11.466929 39 H 2.665426 14.557961 11.648825 11.033945 13.189383 40 H 2.667060 13.165930 11.391354 10.310417 11.146987 41 H 4.582931 10.755152 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746830 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424176 10.335934 8.854374 43 H 3.371640 6.048268 7.698201 9.818828 9.106248 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428905464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076995174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000029 -0.000016 0.000009 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2877 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3145 3021. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001146 -0.000000240 -0.000000575 2 9 -0.000001780 0.000002789 0.000000644 3 9 0.000000906 -0.000000042 0.000000332 4 8 -0.000001581 0.000000056 -0.000000584 5 1 -0.000001728 0.000000689 -0.000000344 6 7 -0.000002453 -0.000000383 -0.000001156 7 7 -0.000000882 -0.000000598 -0.000000646 8 7 -0.000001271 -0.000000772 -0.000000871 9 7 0.000000637 -0.000000284 0.000000097 10 7 0.000003681 -0.000000756 0.000001077 11 6 -0.000001652 -0.000000361 -0.000000843 12 6 -0.000002161 -0.000000602 -0.000001095 13 6 -0.000000677 -0.000000910 -0.000000663 14 6 -0.000000723 -0.000000071 -0.000000260 15 6 -0.000000528 0.000000783 0.000000133 16 6 -0.000001268 0.000001445 0.000000176 17 6 -0.000001097 0.000002125 0.000000598 18 6 -0.000000226 0.000002121 0.000000945 19 6 0.000000493 0.000001342 0.000000906 20 6 0.000000309 0.000000801 0.000000467 21 6 0.000000030 -0.000000192 -0.000000107 22 6 -0.000000064 -0.000000196 -0.000000138 23 6 -0.000000552 -0.000000363 -0.000000389 24 6 0.000000359 -0.000000383 0.000000013 25 6 0.000001096 -0.000000456 0.000000196 26 6 0.000000858 -0.000000598 0.000000030 27 6 0.000001529 -0.000000656 0.000000274 28 6 0.000002436 -0.000000622 0.000000632 29 6 0.000002648 -0.000000483 0.000000819 30 6 0.000001996 -0.000000424 0.000000581 31 6 0.000003102 -0.000000698 0.000000876 32 1 -0.000001607 -0.000000240 -0.000000750 33 1 -0.000002606 -0.000000669 -0.000001336 34 1 -0.000001931 0.000001452 -0.000000043 35 1 -0.000000152 0.000002723 0.000001248 36 1 0.000000723 -0.000000186 0.000000191 37 1 -0.000000914 -0.000000430 -0.000000553 38 1 0.000000167 -0.000000652 -0.000000256 39 1 0.000001344 -0.000000783 0.000000150 40 1 0.000003365 -0.000000442 0.000001102 41 1 0.000002163 -0.000000297 0.000000696 42 1 0.000000033 -0.000001119 -0.000000534 43 1 -0.000000877 -0.000001421 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 72 DE= -2.36D-11 DEPred=-1.81D-12 R= 1.31D+01 Trust test= 1.31D+01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00346 0.00518 0.00612 0.00998 Eigenvalues --- 0.01171 0.01352 0.01517 0.01621 0.01840 Eigenvalues --- 0.01861 0.01875 0.01955 0.02075 0.02118 Eigenvalues --- 0.02124 0.02158 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02275 Eigenvalues --- 0.02292 0.02372 0.02482 0.02487 0.02505 Eigenvalues --- 0.02707 0.03607 0.04651 0.05121 0.05486 Eigenvalues --- 0.05579 0.06438 0.06514 0.07259 0.07404 Eigenvalues --- 0.07958 0.08351 0.09140 0.11971 0.12746 Eigenvalues --- 0.14400 0.15746 0.15892 0.15956 0.15980 Eigenvalues --- 0.16003 0.16004 0.16013 0.16066 0.16095 Eigenvalues --- 0.16142 0.16711 0.19899 0.21704 0.22087 Eigenvalues --- 0.22849 0.23004 0.23099 0.23687 0.23819 Eigenvalues --- 0.23913 0.24301 0.24669 0.24899 0.25016 Eigenvalues --- 0.25147 0.25698 0.25864 0.26178 0.26720 Eigenvalues --- 0.28642 0.29123 0.32976 0.33885 0.34729 Eigenvalues --- 0.34908 0.35413 0.35540 0.35776 0.35849 Eigenvalues --- 0.35878 0.35920 0.35957 0.36165 0.36329 Eigenvalues --- 0.36427 0.36515 0.36803 0.38337 0.40764 Eigenvalues --- 0.41161 0.41490 0.42083 0.42541 0.42969 Eigenvalues --- 0.43871 0.45395 0.45679 0.46249 0.46681 Eigenvalues --- 0.46891 0.47152 0.47566 0.47767 0.50066 Eigenvalues --- 0.50169 0.52109 0.52226 0.52556 0.53584 Eigenvalues --- 0.53876 0.54950 0.56069 0.57215 0.58101 Eigenvalues --- 0.60703 0.67240 1.28868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.89824421D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.07230426D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 -0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.505894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233337 5.344308 7.762073 2 9 0 -0.192796 7.364508 1.408818 3 9 0 2.988639 10.101256 4.849801 4 8 0 2.753301 5.899695 5.089460 5 1 0 1.810213 5.708273 5.017221 6 7 0 4.879505 6.223221 1.535624 7 7 0 4.822763 8.231661 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929759 7.575332 1.428896 12 6 0 4.726990 6.045085 2.832381 13 6 0 4.435480 7.514591 4.850577 14 6 0 2.939400 7.292769 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346204 3.234052 17 6 0 0.555199 8.056950 2.292427 18 6 0 0.538592 9.448512 2.268182 19 6 0 1.343686 10.156666 3.144539 20 6 0 2.093880 9.443100 4.035543 21 6 0 2.584507 7.821475 6.499729 22 6 0 2.229477 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373471 24 6 0 1.660163 6.848508 9.749190 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084701 6.438180 12.147083 27 6 0 0.722421 6.908535 13.395453 28 6 0 0.550627 8.280951 13.594278 29 6 0 0.744795 9.175770 12.537573 30 6 0 1.106503 8.695417 11.294134 31 6 0 0.175607 8.770772 14.882163 32 1 0 5.055381 8.089312 0.490453 33 1 0 4.634181 5.108350 3.353485 34 1 0 1.258245 6.267568 3.202138 35 1 0 -0.146272 9.934189 1.579233 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648499 4.628801 9.985846 38 1 0 1.217928 5.374851 12.012020 39 1 0 0.573475 6.221115 14.214747 40 1 0 0.611143 10.235623 12.696361 41 1 0 1.258248 9.376602 10.470347 42 1 0 4.713460 8.545381 5.033829 43 1 0 5.020852 6.851108 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200659 5.440433 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618896 2.865076 3.618253 9 N 2.598338 7.657681 4.713121 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681201 11.608721 11 C 7.235834 5.126931 4.674487 4.576512 5.108185 12 C 5.568775 5.288828 4.852255 3.001831 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160384 3.809967 18 C 7.063957 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389683 2.694992 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029032 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300969 26 C 4.663071 10.853590 8.384117 7.272155 7.203753 27 C 6.038596 12.030168 9.399860 8.609980 8.533387 28 C 6.743145 12.242467 9.258687 9.102422 9.042740 29 C 6.300893 11.314103 8.061835 8.380999 8.349511 30 C 4.997514 10.058776 6.859172 7.001856 6.986979 31 C 8.165206 13.551543 10.503885 10.525427 10.457911 32 H 8.268944 5.376996 5.227166 5.589710 6.057400 33 H 5.025473 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435674 1.977879 35 H 8.059594 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623824 5.177872 5.087106 38 H 4.369672 10.880109 8.761946 7.110181 7.027744 39 H 6.720189 12.879687 10.420687 9.387535 9.294461 40 H 7.134681 11.674684 8.199941 9.014103 8.994657 41 H 4.954285 9.394965 5.925362 6.578603 6.595292 42 H 4.882744 6.213414 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435966 5.579979 12.900106 17 C 4.757619 4.279876 4.388758 6.621087 13.697110 18 C 5.457351 4.463564 4.867596 6.861518 13.678177 19 C 5.528346 4.018034 4.466450 6.153802 12.905087 20 C 4.937299 3.327858 3.468025 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453264 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500453 30 C 10.750620 9.497901 8.738880 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986572 4.119274 3.586218 5.785939 13.125085 35 H 6.247530 5.344451 5.863535 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685671 38 H 11.130218 10.506567 9.414431 4.059817 5.615680 39 H 13.390372 12.561750 11.559312 5.803115 3.480517 40 H 12.604775 11.152695 10.534839 4.841860 3.482035 41 H 10.143303 8.746376 8.095662 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937493 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609752 4.707550 5.824912 24 C 8.969159 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443650 10.009219 8.100949 7.267670 8.221874 27 C 12.702158 11.329635 9.336435 8.525508 9.416481 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639305 9.577759 7.348188 6.542541 7.240137 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599366 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516597 5.651035 6.785040 38 H 11.429012 9.850305 8.137407 7.309228 8.353969 39 H 13.575313 12.117794 10.211555 9.408158 10.342658 40 H 12.356511 11.480371 9.142532 8.407970 8.942004 41 H 9.923326 9.026057 6.718907 5.936232 6.510572 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098715 8.430216 7.405386 26 C 8.961218 10.000751 10.341809 9.743716 8.708907 27 C 10.185905 11.163512 11.414965 10.771145 9.793510 28 C 10.427606 11.304072 11.386123 10.646328 9.752007 29 C 9.496607 10.307799 10.275081 9.463081 8.612550 30 C 8.173996 9.041145 9.075102 8.282959 7.363497 31 C 11.786429 12.615668 12.637388 11.876738 11.035441 32 H 4.728556 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287616 8.493303 9.166452 8.800777 7.666938 38 H 8.996798 10.104620 10.582938 10.075405 8.996784 39 H 11.060550 12.062850 12.374883 11.774179 10.784666 40 H 9.915985 10.629750 10.458093 9.580196 8.822493 41 H 7.515771 8.313491 8.233990 7.367718 6.489177 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600948 6.241742 6.585053 7.952694 35 H 6.010989 7.081355 9.173825 8.918118 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868272 7.063596 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857842 12.841131 11.518703 33 H 9.575731 10.926283 11.472343 10.771197 9.400291 34 H 8.948255 10.227494 10.609007 9.791405 8.449727 35 H 11.198965 12.228339 12.148258 11.020636 9.873363 36 H 6.234688 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258726 9.408741 9.522625 8.511983 7.226622 43 H 7.750195 9.004271 9.370706 8.570120 7.244700 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009014 3.572622 0.000000 35 H 13.357585 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665105 7.289203 6.989746 10.101459 38 H 4.566884 12.443506 9.311930 8.855089 11.466981 39 H 2.665426 14.557949 11.648802 11.033977 13.189434 40 H 2.667060 13.165944 11.391361 10.310406 11.146976 41 H 4.582931 10.755167 8.959053 7.905249 9.018619 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424140 10.335905 8.854395 43 H 3.371639 6.048260 7.698153 9.818789 9.106267 41 42 43 41 H 0.000000 42 H 6.495009 0.000000 43 H 6.738156 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426604730 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074694453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000049 0.000027 -0.000015 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2893 1764. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2898 847. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001134 -0.000000252 -0.000000551 2 9 -0.000001788 0.000002784 0.000000646 3 9 0.000000953 -0.000000007 0.000000376 4 8 -0.000001592 0.000000086 -0.000000590 5 1 -0.000001734 0.000000667 -0.000000344 6 7 -0.000002453 -0.000000378 -0.000001151 7 7 -0.000000908 -0.000000589 -0.000000637 8 7 -0.000001251 -0.000000729 -0.000000853 9 7 0.000000630 -0.000000292 0.000000117 10 7 0.000003674 -0.000000762 0.000001054 11 6 -0.000001645 -0.000000407 -0.000000818 12 6 -0.000002173 -0.000000596 -0.000001147 13 6 -0.000000668 -0.000000905 -0.000000701 14 6 -0.000000692 -0.000000055 -0.000000328 15 6 -0.000000524 0.000000696 0.000000177 16 6 -0.000001235 0.000001435 0.000000220 17 6 -0.000001091 0.000002106 0.000000592 18 6 -0.000000252 0.000002107 0.000000924 19 6 0.000000449 0.000001508 0.000000842 20 6 0.000000289 0.000000691 0.000000482 21 6 0.000000020 -0.000000134 -0.000000069 22 6 -0.000000109 -0.000000233 -0.000000119 23 6 -0.000000537 -0.000000371 -0.000000417 24 6 0.000000411 -0.000000362 -0.000000034 25 6 0.000001074 -0.000000459 0.000000191 26 6 0.000000851 -0.000000596 0.000000044 27 6 0.000001508 -0.000000693 0.000000260 28 6 0.000002429 -0.000000618 0.000000648 29 6 0.000002682 -0.000000475 0.000000797 30 6 0.000002000 -0.000000407 0.000000579 31 6 0.000003113 -0.000000690 0.000000912 32 1 -0.000001613 -0.000000240 -0.000000741 33 1 -0.000002598 -0.000000672 -0.000001339 34 1 -0.000001929 0.000001456 -0.000000053 35 1 -0.000000143 0.000002719 0.000001261 36 1 0.000000719 -0.000000198 0.000000188 37 1 -0.000000912 -0.000000423 -0.000000575 38 1 0.000000140 -0.000000642 -0.000000245 39 1 0.000001333 -0.000000783 0.000000145 40 1 0.000003373 -0.000000432 0.000001107 41 1 0.000002179 -0.000000300 0.000000710 42 1 0.000000035 -0.000001127 -0.000000530 43 1 -0.000000882 -0.000001429 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001155 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 0.000000014 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 73 DE= -7.28D-12 DEPred=-5.51D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00331 0.00514 0.00614 0.01003 Eigenvalues --- 0.01170 0.01351 0.01521 0.01621 0.01840 Eigenvalues --- 0.01863 0.01876 0.01951 0.02077 0.02118 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02276 Eigenvalues --- 0.02292 0.02371 0.02482 0.02488 0.02505 Eigenvalues --- 0.02709 0.03610 0.04658 0.05125 0.05488 Eigenvalues --- 0.05579 0.06432 0.06521 0.07261 0.07423 Eigenvalues --- 0.07960 0.08355 0.09144 0.12020 0.12757 Eigenvalues --- 0.14477 0.15748 0.15898 0.15955 0.15982 Eigenvalues --- 0.16003 0.16004 0.16014 0.16067 0.16098 Eigenvalues --- 0.16142 0.16720 0.19873 0.21724 0.22092 Eigenvalues --- 0.22847 0.23004 0.23108 0.23686 0.23820 Eigenvalues --- 0.23924 0.24316 0.24671 0.24904 0.25016 Eigenvalues --- 0.25146 0.25704 0.25866 0.26189 0.26725 Eigenvalues --- 0.28650 0.29138 0.32980 0.33940 0.34736 Eigenvalues --- 0.34906 0.35412 0.35541 0.35777 0.35849 Eigenvalues --- 0.35878 0.35920 0.35957 0.36168 0.36329 Eigenvalues --- 0.36429 0.36520 0.36808 0.38335 0.40774 Eigenvalues --- 0.41173 0.41480 0.42170 0.42548 0.42969 Eigenvalues --- 0.43883 0.45397 0.45699 0.46250 0.46674 Eigenvalues --- 0.46885 0.47153 0.47567 0.47758 0.50076 Eigenvalues --- 0.50184 0.52184 0.52226 0.52560 0.53590 Eigenvalues --- 0.53855 0.54963 0.56093 0.57226 0.58128 Eigenvalues --- 0.60713 0.67311 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.27877561D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00668179D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 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2.01414 -0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 -0.00000 0.00000 -0.00005 -0.00005 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.637196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344307 7.762077 2 9 0 -0.192808 7.364484 1.408838 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753321 5.899694 5.089463 5 1 0 1.810233 5.708266 5.017227 6 7 0 4.879505 6.223234 1.535616 7 7 0 4.822751 8.231674 2.565755 8 7 0 4.702747 7.230427 3.465408 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129077 9.168660 15.927180 11 6 0 4.929747 7.575346 1.428887 12 6 0 4.726999 6.045097 2.832374 13 6 0 4.435488 7.514601 4.850571 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234063 17 6 0 0.555188 8.056932 2.292441 18 6 0 0.538571 9.448493 2.268195 19 6 0 1.343667 10.156653 3.144546 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584518 7.821475 6.499730 22 6 0 2.229491 7.105357 7.620685 23 6 0 1.796172 5.502945 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084643 6.438177 12.147068 27 6 0 0.722357 6.908533 13.395436 28 6 0 0.550619 8.280954 13.594274 29 6 0 0.744848 9.175776 12.537582 30 6 0 1.106561 8.695422 11.294145 31 6 0 0.175593 8.770777 14.882155 32 1 0 5.055358 8.089326 0.490444 33 1 0 4.634201 5.108362 3.353479 34 1 0 1.258251 6.267555 3.202149 35 1 0 -0.146301 9.934165 1.579250 36 1 0 2.592011 8.895555 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217823 5.374843 12.011995 39 1 0 0.573364 6.221110 14.214719 40 1 0 0.611239 10.235634 12.696379 41 1 0 1.258352 9.376610 10.470369 42 1 0 4.713462 8.545393 5.033823 43 1 0 5.020867 6.851122 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153933 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631691 8 N 5.302517 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657670 4.713121 4.189885 4.254700 10 N 9.320713 14.630153 11.545485 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246930 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331785 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417647 6.559730 4.407526 4.361104 24 C 2.557299 8.559278 6.029032 4.879373 4.869717 25 C 3.983313 9.786908 7.035961 6.335607 6.300965 26 C 4.663072 10.853548 8.384120 7.272155 7.203740 27 C 6.038598 12.030127 9.399862 8.609980 8.533375 28 C 6.743147 12.242445 9.258685 9.102423 9.042736 29 C 6.300894 11.314103 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859167 7.001857 6.986985 31 C 8.165207 13.551519 10.503883 10.525427 10.457907 32 H 8.268945 5.376996 5.227159 5.589708 6.057396 33 H 5.025480 5.672013 5.465882 2.679097 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189101 7.623824 5.177871 5.087101 38 H 4.369674 10.880050 8.761952 7.110181 7.027724 39 H 6.720190 12.879632 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394992 5.925352 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902831 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715695 3.435968 5.579971 12.900091 17 C 4.757621 4.279875 4.388760 6.621077 13.697089 18 C 5.457351 4.463562 4.867597 6.861508 13.678155 19 C 5.528345 4.018031 4.466450 6.153795 12.905070 20 C 4.937297 3.327854 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695429 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807173 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353275 2.431061 5.370234 26 C 11.271650 10.439906 9.438726 3.704821 4.818496 27 C 12.585978 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602239 14.045384 34 H 3.986574 4.119274 3.586221 5.785932 13.125071 35 H 6.247530 5.344450 5.863536 7.794846 14.368347 36 H 6.181733 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130238 10.506590 9.414459 4.059820 5.615680 39 H 13.390388 12.561768 11.559334 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841857 3.482036 41 H 10.143291 8.746356 8.095643 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937499 43 H 4.000112 3.234047 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188161 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443661 10.009235 8.100970 7.267672 8.221861 27 C 12.702167 11.329650 9.336454 8.525510 9.416468 28 C 12.948794 11.758388 9.598533 8.809875 9.571104 29 C 11.978224 10.947591 8.687374 7.912676 8.567755 30 C 10.639297 9.577754 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599365 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429032 9.850330 8.137440 7.309233 8.353952 39 H 13.575327 12.117815 10.211581 9.408161 10.342641 40 H 12.356497 11.480361 9.142516 8.407966 8.942006 41 H 9.923310 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431169 7.629148 8.223982 7.788536 6.641300 24 C 6.545361 7.634421 7.998950 7.393601 6.290128 25 C 7.850295 8.852044 9.098699 8.430205 7.405379 26 C 8.961192 10.000718 10.341776 9.743694 8.708895 27 C 10.185880 11.163479 11.414932 10.771122 9.793498 28 C 10.427593 11.304053 11.386103 10.646313 9.751998 29 C 9.496607 10.307798 10.275078 9.463077 8.612546 30 C 8.173998 9.041148 9.075104 8.282958 7.363496 31 C 11.786415 12.615648 12.637367 11.876722 11.035431 32 H 4.728554 4.847657 5.040744 5.009466 4.813610 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287606 8.493291 9.166440 8.800769 7.666933 38 H 8.996764 10.104574 10.582894 10.075376 8.996770 39 H 11.060518 12.062805 12.374839 11.774150 10.784651 40 H 9.915994 10.629761 10.458102 9.580199 8.822492 41 H 7.515788 8.313513 8.234010 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632611 5.289581 6.667116 7.264853 8.713829 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049763 5.868278 7.063603 43 H 2.812450 3.524698 5.229460 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424563 13.664113 13.857841 12.841122 11.518695 33 H 9.575750 10.926300 11.472352 10.771197 9.400289 34 H 8.948230 10.227469 10.608995 9.791407 8.449731 35 H 11.198925 12.228298 12.148234 11.020633 9.873365 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408762 9.522631 8.511973 7.226609 43 H 7.750227 9.004301 9.370718 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891969 4.154575 0.000000 34 H 11.994199 5.009013 3.572628 0.000000 35 H 13.357559 5.625494 7.020646 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289211 6.989736 10.101445 38 H 4.566884 12.443522 9.311958 8.855053 11.466927 39 H 2.665426 14.557961 11.648826 11.033944 13.189381 40 H 2.667060 13.165930 11.391354 10.310416 11.146987 41 H 4.582931 10.755151 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746831 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424178 10.335935 8.854373 43 H 3.371640 6.048269 7.698203 9.818830 9.106248 41 42 43 41 H 0.000000 42 H 6.494978 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429279384 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077369085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000051 -0.000028 0.000016 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 933 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2424 1997. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001157 -0.000000234 -0.000000561 2 9 -0.000001775 0.000002789 0.000000641 3 9 0.000000911 -0.000000041 0.000000335 4 8 -0.000001574 0.000000041 -0.000000582 5 1 -0.000001728 0.000000692 -0.000000341 6 7 -0.000002455 -0.000000374 -0.000001171 7 7 -0.000000870 -0.000000616 -0.000000646 8 7 -0.000001288 -0.000000791 -0.000000885 9 7 0.000000646 -0.000000278 0.000000068 10 7 0.000003686 -0.000000757 0.000001076 11 6 -0.000001654 -0.000000342 -0.000000861 12 6 -0.000002149 -0.000000589 -0.000001060 13 6 -0.000000692 -0.000000925 -0.000000647 14 6 -0.000000726 -0.000000040 -0.000000251 15 6 -0.000000518 0.000000752 0.000000136 16 6 -0.000001270 0.000001459 0.000000165 17 6 -0.000001103 0.000002150 0.000000596 18 6 -0.000000218 0.000002110 0.000000958 19 6 0.000000484 0.000001323 0.000000900 20 6 0.000000304 0.000000819 0.000000453 21 6 0.000000031 -0.000000212 -0.000000130 22 6 -0.000000053 -0.000000188 -0.000000123 23 6 -0.000000550 -0.000000361 -0.000000407 24 6 0.000000336 -0.000000397 0.000000037 25 6 0.000001104 -0.000000447 0.000000200 26 6 0.000000862 -0.000000599 0.000000022 27 6 0.000001530 -0.000000635 0.000000288 28 6 0.000002441 -0.000000635 0.000000623 29 6 0.000002640 -0.000000482 0.000000832 30 6 0.000001999 -0.000000431 0.000000576 31 6 0.000003095 -0.000000699 0.000000874 32 1 -0.000001605 -0.000000240 -0.000000756 33 1 -0.000002611 -0.000000670 -0.000001331 34 1 -0.000001933 0.000001456 -0.000000037 35 1 -0.000000151 0.000002720 0.000001250 36 1 0.000000721 -0.000000179 0.000000193 37 1 -0.000000912 -0.000000436 -0.000000543 38 1 0.000000172 -0.000000660 -0.000000262 39 1 0.000001345 -0.000000782 0.000000148 40 1 0.000003363 -0.000000444 0.000001101 41 1 0.000002160 -0.000000295 0.000000694 42 1 0.000000036 -0.000001115 -0.000000536 43 1 -0.000000871 -0.000001417 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000021 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 74 DE= 1.05D-11 DEPred=-5.64D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00092 0.00349 0.00518 0.00611 0.00995 Eigenvalues --- 0.01171 0.01352 0.01516 0.01622 0.01840 Eigenvalues --- 0.01859 0.01875 0.01957 0.02075 0.02118 Eigenvalues --- 0.02124 0.02155 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02276 Eigenvalues --- 0.02292 0.02373 0.02482 0.02487 0.02505 Eigenvalues --- 0.02709 0.03607 0.04652 0.05119 0.05485 Eigenvalues --- 0.05579 0.06438 0.06513 0.07259 0.07401 Eigenvalues --- 0.07957 0.08352 0.09137 0.11976 0.12747 Eigenvalues --- 0.14387 0.15747 0.15889 0.15955 0.15980 Eigenvalues --- 0.16003 0.16004 0.16014 0.16066 0.16095 Eigenvalues --- 0.16142 0.16716 0.19897 0.21684 0.22085 Eigenvalues --- 0.22846 0.23004 0.23102 0.23685 0.23819 Eigenvalues --- 0.23909 0.24300 0.24672 0.24898 0.25015 Eigenvalues --- 0.25147 0.25701 0.25865 0.26185 0.26735 Eigenvalues --- 0.28649 0.29140 0.32972 0.33901 0.34730 Eigenvalues --- 0.34908 0.35412 0.35541 0.35775 0.35849 Eigenvalues --- 0.35878 0.35920 0.35958 0.36166 0.36329 Eigenvalues --- 0.36428 0.36519 0.36806 0.38325 0.40771 Eigenvalues --- 0.41161 0.41485 0.42075 0.42548 0.42969 Eigenvalues --- 0.43864 0.45388 0.45679 0.46249 0.46666 Eigenvalues --- 0.46882 0.47153 0.47568 0.47750 0.50073 Eigenvalues --- 0.50182 0.52109 0.52224 0.52560 0.53580 Eigenvalues --- 0.53876 0.54942 0.56086 0.57234 0.58129 Eigenvalues --- 0.60713 0.67248 1.28866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.42610401D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21802096D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 -0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 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-0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94792 D33 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 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-3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.103496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344308 7.762072 2 9 0 -0.192793 7.364514 1.408815 3 9 0 2.988642 10.101256 4.849802 4 8 0 2.753298 5.899695 5.089459 5 1 0 1.810209 5.708275 5.017220 6 7 0 4.879504 6.223218 1.535625 7 7 0 4.822765 8.231658 2.565765 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899190 7.717135 8.766761 10 7 0 -0.129055 9.168653 15.927191 11 6 0 4.929761 7.575330 1.428897 12 6 0 4.726988 6.045082 2.832382 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057336 4.144989 16 6 0 1.276532 7.346206 3.234051 17 6 0 0.555201 8.056955 2.292425 18 6 0 0.538596 9.448516 2.268180 19 6 0 1.343691 10.156668 3.144538 20 6 0 2.093882 9.443101 4.035542 21 6 0 2.584505 7.821475 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084714 6.438181 12.147086 27 6 0 0.722435 6.908535 13.395457 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744783 9.175768 12.537570 30 6 0 1.106490 8.695416 11.294132 31 6 0 0.175609 8.770772 14.882164 32 1 0 5.055384 8.089309 0.490455 33 1 0 4.634177 5.108347 3.353486 34 1 0 1.258244 6.267571 3.202136 35 1 0 -0.146266 9.934194 1.579230 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648493 4.628802 9.985845 38 1 0 1.217952 5.374853 12.012026 39 1 0 0.573500 6.221116 14.214754 40 1 0 0.611120 10.235621 12.696356 41 1 0 1.258225 9.376600 10.470342 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020850 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801022 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200658 5.440433 4.153933 4.669823 7 N 6.484101 5.219798 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618897 2.865076 3.618253 9 N 2.598338 7.657683 4.713120 4.189885 4.254703 10 N 9.320711 14.630182 11.545489 11.681201 11.608722 11 C 7.235834 5.126930 4.674488 4.576512 5.108185 12 C 5.568775 5.288827 4.852255 3.001831 3.659858 13 C 4.246924 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479379 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063958 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843059 2.389683 2.694992 22 C 1.766721 6.672469 4.150845 2.852210 2.984232 23 C 1.677169 8.417664 6.559729 4.407526 4.361109 24 C 2.557299 8.559296 6.029031 4.879372 4.869721 25 C 3.983313 9.786930 7.035961 6.335607 6.300970 26 C 4.663071 10.853598 8.384116 7.272155 7.203756 27 C 6.038596 12.030176 9.399860 8.609980 8.533389 28 C 6.743145 12.242470 9.258687 9.102422 9.042740 29 C 6.300893 11.314101 8.061836 8.380999 8.349510 30 C 4.997514 10.058773 6.859173 7.001856 6.986977 31 C 8.165206 13.551547 10.503886 10.525427 10.457912 32 H 8.268944 5.376996 5.227167 5.589710 6.057399 33 H 5.025472 5.672008 5.465884 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435674 1.977879 35 H 8.059596 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623824 5.177872 5.087107 38 H 4.369672 10.880121 8.761944 7.110181 7.027748 39 H 6.720189 12.879698 10.420686 9.387536 9.294465 40 H 7.134681 11.674679 8.199943 9.014103 8.994655 41 H 4.954285 9.394957 5.925364 6.578602 6.595289 42 H 4.882743 6.213413 2.330155 3.293170 4.059347 43 H 3.902822 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520258 14.280273 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636940 12.034583 16 C 4.138497 3.715695 3.435966 5.579980 12.900108 17 C 4.757619 4.279875 4.388757 6.621089 13.697114 18 C 5.457350 4.463563 4.867595 6.861520 13.678181 19 C 5.528346 4.018034 4.466450 6.153803 12.905091 20 C 4.937299 3.327858 3.468025 5.039970 12.100747 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837244 1.340469 8.877946 23 C 8.453264 7.934173 6.807166 2.298117 7.752102 24 C 8.844082 7.969740 6.992064 1.332971 6.837549 25 C 10.264085 9.270736 8.353269 2.431061 5.370234 26 C 11.271635 10.439890 9.438705 3.704820 4.818496 27 C 12.585964 11.655282 10.702905 4.843904 3.498978 28 C 12.976308 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378691 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319811 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986571 4.119273 3.586218 5.785940 13.125087 35 H 6.247529 5.344450 5.863534 7.794860 14.368379 36 H 6.181735 4.673869 4.143966 2.545962 9.701691 37 H 9.186284 8.838222 7.655901 3.329687 7.685670 38 H 11.130214 10.506562 9.414425 4.059816 5.615680 39 H 13.390369 12.561746 11.559307 5.803115 3.480517 40 H 12.604777 11.152699 10.534843 4.841860 3.482035 41 H 10.143306 8.746381 8.095666 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612349 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426261 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424749 22 C 6.771309 5.503597 3.564745 2.556191 3.607865 23 C 8.788089 7.188153 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325550 9.034229 6.989847 6.140868 7.021121 26 C 11.443647 10.009216 8.100945 7.267669 8.221877 27 C 12.702156 11.329632 9.336432 8.525508 9.416484 28 C 12.948792 11.758381 9.598525 8.809876 9.571114 29 C 11.978233 10.947595 8.687382 7.912680 8.567757 30 C 10.639307 9.577760 7.348191 6.542541 7.240137 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281897 3.495483 3.790414 2.785412 2.174664 35 H 5.599365 6.359574 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626531 7.915493 6.516596 5.651035 6.785041 38 H 11.429008 9.850300 8.137400 7.309227 8.353972 39 H 13.575309 12.117790 10.211549 9.408158 10.342661 40 H 12.356514 11.480374 9.142537 8.407971 8.942003 41 H 9.923330 9.026061 6.718912 5.936233 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844045 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665603 6.082659 5.489169 4.282133 23 C 6.431180 7.629162 8.223996 7.788546 6.641305 24 C 6.545373 7.634436 7.998965 7.393612 6.290134 25 C 7.850308 8.852062 9.098717 8.430219 7.405387 26 C 8.961222 10.000758 10.341815 9.743721 8.708910 27 C 10.185910 11.163519 11.414972 10.771150 9.793513 28 C 10.427609 11.304075 11.386126 10.646331 9.752009 29 C 9.496606 10.307798 10.275080 9.463082 8.612550 30 C 8.173994 9.041144 9.075101 8.282958 7.363497 31 C 11.786431 12.615671 12.637392 11.876741 11.035443 32 H 4.728556 4.847658 5.040746 5.009471 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854926 4.842635 3.901277 2.687328 37 H 7.287618 8.493305 9.166454 8.800778 7.666939 38 H 8.996806 10.104630 10.582947 10.075411 8.996787 39 H 11.060557 12.062859 12.374892 11.774185 10.784669 40 H 9.915983 10.629746 10.458090 9.580194 8.822492 41 H 7.515766 8.313485 8.233984 7.367714 6.489175 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619593 6.097229 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012267 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250609 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606856 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667106 7.264844 8.713820 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010990 7.081356 9.173828 8.918120 9.959525 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684277 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524691 5.229447 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857842 12.841132 11.518705 33 H 9.575727 10.926280 11.472342 10.771198 9.400292 34 H 8.948260 10.227499 10.609009 9.791404 8.449726 35 H 11.198973 12.228347 12.148262 11.020635 9.873362 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385281 2.139483 1.079659 42 H 8.258721 9.408737 9.522624 8.511986 7.226625 43 H 7.750188 9.004265 9.370704 8.570122 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994214 5.009013 3.572622 0.000000 35 H 13.357590 5.625495 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828832 37 H 6.580216 10.665105 7.289202 6.989748 10.101462 38 H 4.566885 12.443502 9.311924 8.855096 11.466992 39 H 2.665426 14.557947 11.648798 11.033983 13.189445 40 H 2.667060 13.165947 11.391363 10.310403 11.146972 41 H 4.582931 10.755170 8.959056 7.905244 9.018613 42 H 10.845855 4.578993 3.826620 4.525708 6.122092 43 H 10.746816 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424132 10.335899 8.854401 43 H 3.371639 6.048258 7.698142 9.818781 9.106272 41 42 43 41 H 0.000000 42 H 6.495016 0.000000 43 H 6.738164 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356118 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426313616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074403336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000062 0.000035 -0.000019 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1763 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3439 1203. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001140 -0.000000252 -0.000000544 2 9 -0.000001787 0.000002780 0.000000643 3 9 0.000000959 -0.000000005 0.000000385 4 8 -0.000001593 0.000000076 -0.000000597 5 1 -0.000001734 0.000000666 -0.000000340 6 7 -0.000002454 -0.000000375 -0.000001162 7 7 -0.000000905 -0.000000593 -0.000000634 8 7 -0.000001260 -0.000000735 -0.000000868 9 7 0.000000632 -0.000000293 0.000000107 10 7 0.000003675 -0.000000762 0.000001052 11 6 -0.000001644 -0.000000404 -0.000000819 12 6 -0.000002166 -0.000000589 -0.000001129 13 6 -0.000000679 -0.000000908 -0.000000695 14 6 -0.000000693 -0.000000031 -0.000000330 15 6 -0.000000507 0.000000666 0.000000197 16 6 -0.000001231 0.000001443 0.000000215 17 6 -0.000001095 0.000002111 0.000000589 18 6 -0.000000255 0.000002096 0.000000926 19 6 0.000000445 0.000001530 0.000000840 20 6 0.000000287 0.000000686 0.000000475 21 6 0.000000019 -0.000000134 -0.000000084 22 6 -0.000000113 -0.000000236 -0.000000101 23 6 -0.000000521 -0.000000371 -0.000000436 24 6 0.000000414 -0.000000362 -0.000000019 25 6 0.000001068 -0.000000451 0.000000184 26 6 0.000000850 -0.000000600 0.000000040 27 6 0.000001501 -0.000000691 0.000000265 28 6 0.000002432 -0.000000624 0.000000644 29 6 0.000002687 -0.000000470 0.000000799 30 6 0.000002004 -0.000000415 0.000000573 31 6 0.000003109 -0.000000689 0.000000921 32 1 -0.000001614 -0.000000240 -0.000000742 33 1 -0.000002600 -0.000000673 -0.000001337 34 1 -0.000001931 0.000001454 -0.000000048 35 1 -0.000000147 0.000002718 0.000001261 36 1 0.000000715 -0.000000195 0.000000190 37 1 -0.000000913 -0.000000423 -0.000000580 38 1 0.000000136 -0.000000640 -0.000000242 39 1 0.000001331 -0.000000783 0.000000145 40 1 0.000003375 -0.000000431 0.000001108 41 1 0.000002182 -0.000000299 0.000000712 42 1 0.000000039 -0.000001125 -0.000000531 43 1 -0.000000879 -0.000001428 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000019 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 75 DE= 8.19D-12 DEPred=-9.10D-12 R=-8.99D-01 Trust test=-8.99D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00328 0.00513 0.00615 0.01003 Eigenvalues --- 0.01170 0.01351 0.01521 0.01621 0.01840 Eigenvalues --- 0.01864 0.01875 0.01951 0.02078 0.02118 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02279 Eigenvalues --- 0.02292 0.02372 0.02482 0.02489 0.02505 Eigenvalues --- 0.02711 0.03611 0.04658 0.05123 0.05489 Eigenvalues --- 0.05579 0.06433 0.06523 0.07261 0.07427 Eigenvalues --- 0.07960 0.08355 0.09143 0.12025 0.12759 Eigenvalues --- 0.14490 0.15749 0.15898 0.15955 0.15983 Eigenvalues --- 0.16003 0.16004 0.16014 0.16068 0.16099 Eigenvalues --- 0.16143 0.16727 0.19873 0.21723 0.22093 Eigenvalues --- 0.22843 0.23005 0.23110 0.23687 0.23822 Eigenvalues --- 0.23924 0.24319 0.24674 0.24905 0.25015 Eigenvalues --- 0.25149 0.25707 0.25867 0.26196 0.26739 Eigenvalues --- 0.28657 0.29157 0.32980 0.33944 0.34738 Eigenvalues --- 0.34906 0.35410 0.35542 0.35777 0.35850 Eigenvalues --- 0.35878 0.35920 0.35957 0.36169 0.36330 Eigenvalues --- 0.36430 0.36524 0.36809 0.38327 0.40782 Eigenvalues --- 0.41179 0.41477 0.42183 0.42555 0.42969 Eigenvalues --- 0.43884 0.45391 0.45703 0.46251 0.46659 Eigenvalues --- 0.46879 0.47155 0.47568 0.47743 0.50084 Eigenvalues --- 0.50196 0.52194 0.52231 0.52561 0.53587 Eigenvalues --- 0.53853 0.54959 0.56110 0.57245 0.58150 Eigenvalues --- 0.60721 0.67294 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-8.47083733D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06828539D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 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2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05172 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00008 -0.00008 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.108407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233363 5.344307 7.762078 2 9 0 -0.192810 7.364479 1.408842 3 9 0 2.988630 10.101256 4.849797 4 8 0 2.753325 5.899694 5.089464 5 1 0 1.810238 5.708265 5.017228 6 7 0 4.879504 6.223236 1.535614 7 7 0 4.822749 8.231676 2.565753 8 7 0 4.702748 7.230429 3.465407 9 7 0 1.899202 7.717133 8.766762 10 7 0 -0.129081 9.168661 15.927178 11 6 0 4.929743 7.575348 1.428885 12 6 0 4.727001 6.045099 2.832372 13 6 0 4.435490 7.514603 4.850570 14 6 0 2.939413 7.292769 5.172215 15 6 0 2.056325 8.057327 4.144995 16 6 0 1.276531 7.346189 3.234065 17 6 0 0.555186 8.056929 2.292444 18 6 0 0.538568 9.448490 2.268198 19 6 0 1.343663 10.156651 3.144547 20 6 0 2.093869 9.443092 4.035546 21 6 0 2.584521 7.821475 6.499730 22 6 0 2.229494 7.105356 7.620685 23 6 0 1.796175 5.502945 9.373474 24 6 0 1.660174 6.848507 9.749190 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084633 6.438176 12.147065 27 6 0 0.722346 6.908532 13.395433 28 6 0 0.550618 8.280955 13.594272 29 6 0 0.744857 9.175777 12.537583 30 6 0 1.106570 8.695423 11.294147 31 6 0 0.175590 8.770778 14.882154 32 1 0 5.055352 8.089329 0.490442 33 1 0 4.634206 5.108364 3.353477 34 1 0 1.258252 6.267553 3.202152 35 1 0 -0.146305 9.934161 1.579253 36 1 0 2.592013 8.895555 6.618912 37 1 0 1.648526 4.628799 9.985849 38 1 0 1.217804 5.374842 12.011991 39 1 0 0.573344 6.221109 14.214714 40 1 0 0.611255 10.235636 12.696382 41 1 0 1.258370 9.376611 10.470373 42 1 0 4.713463 8.545395 5.033821 43 1 0 5.020870 6.851124 5.483610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094436 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214965 0.000000 5 H 2.801017 4.446988 4.551375 0.965027 0.000000 6 N 6.822274 5.200662 5.440428 4.153933 4.669821 7 N 6.484104 5.219799 3.475080 4.011205 4.631690 8 N 5.302518 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657667 4.713121 4.189885 4.254700 10 N 9.320713 14.630147 11.545485 11.681201 11.608717 11 C 7.235837 5.126931 4.674481 4.576510 5.108182 12 C 5.568782 5.288832 4.852252 3.001833 3.659858 13 C 4.246931 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524942 3.609041 2.354482 2.456260 2.517825 16 C 5.042415 2.343233 3.623847 2.777727 2.479376 17 C 6.331784 1.348976 4.079336 4.160384 3.809964 18 C 7.063948 2.369917 3.618503 5.045656 4.812858 19 C 6.728433 3.629001 2.369992 4.887897 4.848997 20 C 5.541347 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672458 4.150846 2.852210 2.984230 23 C 1.677169 8.417644 6.559730 4.407526 4.361104 24 C 2.557299 8.559275 6.029032 4.879373 4.869716 25 C 3.983314 9.786904 7.035961 6.335607 6.300965 26 C 4.663073 10.853540 8.384121 7.272155 7.203738 27 C 6.038598 12.030119 9.399863 8.609980 8.533373 28 C 6.743147 12.242439 9.258685 9.102423 9.042735 29 C 6.300894 11.314102 8.061829 8.381000 8.349516 30 C 4.997515 10.058780 6.859166 7.001857 6.986986 31 C 8.165208 13.551514 10.503883 10.525427 10.457907 32 H 8.268945 5.376995 5.227158 5.589708 6.057395 33 H 5.025482 5.672014 5.465882 2.679098 3.332078 34 H 4.753541 2.554367 4.517325 2.435674 1.977876 35 H 8.059584 2.575745 4.533453 6.083285 5.788430 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189097 7.623824 5.177871 5.087100 38 H 4.369674 10.880039 8.761954 7.110181 7.027720 39 H 6.720190 12.879621 10.420691 9.387535 9.294442 40 H 7.134682 11.674700 8.199931 9.014104 8.994668 41 H 4.954286 9.394996 5.925351 6.578604 6.595310 42 H 4.882749 6.213417 2.330154 3.293170 4.059347 43 H 3.902833 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520263 14.280274 13.505519 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783003 14.311258 13 C 3.585207 2.425809 1.439048 4.670154 12.093902 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259472 3.190220 2.854673 4.636933 12.034571 16 C 4.138499 3.715695 3.435968 5.579969 12.900088 17 C 4.757620 4.279875 4.388760 6.621075 13.697085 18 C 5.457350 4.463561 4.867597 6.861506 13.678150 19 C 5.528344 4.018030 4.466450 6.153793 12.905067 20 C 4.937296 3.327853 3.468023 5.039964 12.100732 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791882 4.837248 1.340468 8.877946 23 C 8.453270 7.934178 6.807174 2.298117 7.752105 24 C 8.844088 7.969743 6.992071 1.332971 6.837549 25 C 10.264090 9.270739 8.353276 2.431061 5.370234 26 C 11.271652 10.439908 9.438729 3.704822 4.818496 27 C 12.585980 11.655298 10.702926 4.843905 3.498978 28 C 12.976313 11.827162 10.997168 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497889 8.738872 2.823649 4.818274 31 C 14.378696 13.174993 12.377801 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319808 33 H 2.146564 3.226629 2.126120 6.602240 14.045386 34 H 3.986575 4.119274 3.586221 5.785930 13.125068 35 H 6.247530 5.344449 5.863536 7.794844 14.368341 36 H 6.181733 4.673865 4.143965 2.545962 9.701688 37 H 9.186290 8.838226 7.655907 3.329687 7.685676 38 H 11.130242 10.506595 9.414464 4.059820 5.615679 39 H 13.390391 12.561771 11.559338 5.803117 3.480517 40 H 12.604763 11.152676 10.534823 4.841857 3.482036 41 H 10.143288 8.746353 8.095640 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937500 43 H 4.000112 3.234048 2.078033 4.612360 11.872703 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983226 3.592291 2.540239 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484909 4.662941 4.679197 3.815961 2.384400 18 C 4.847218 5.426263 5.059107 4.341026 2.785909 19 C 4.739893 5.333787 4.410252 3.854825 2.432271 20 C 4.280810 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424746 22 C 6.771309 5.503601 3.564750 2.556191 3.607860 23 C 8.788093 7.188162 5.609760 4.707550 5.824906 24 C 8.969162 7.608763 5.669440 4.773104 5.746754 25 C 10.325553 9.034237 6.989856 6.140868 7.021112 26 C 11.443662 10.009239 8.100974 7.267673 8.221858 27 C 12.702169 11.329653 9.336458 8.525510 9.416465 28 C 12.948794 11.758390 9.598534 8.809875 9.571102 29 C 11.978223 10.947591 8.687373 7.912676 8.567754 30 C 10.639296 9.577754 7.348179 6.542538 7.240136 31 C 14.318570 13.165937 10.970752 10.203241 10.923953 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599364 6.359577 6.127693 5.422913 3.867443 36 H 5.843313 5.198188 2.903872 2.186902 2.666431 37 H 9.626535 7.915500 6.516604 5.651035 6.785033 38 H 11.429035 9.850335 8.137446 7.309234 8.353949 39 H 13.575330 12.117819 10.211586 9.408162 10.342638 40 H 12.356495 11.480360 9.142514 8.407965 8.942006 41 H 9.923307 9.026042 6.718880 5.936226 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549831 4.677061 4.973829 4.272006 2.990416 22 C 4.495394 5.665593 6.082649 5.489163 4.282128 23 C 6.431167 7.629145 8.223980 7.788534 6.641299 24 C 6.545359 7.634418 7.998948 7.393599 6.290127 25 C 7.850292 8.852041 9.098695 8.430203 7.405378 26 C 8.961187 10.000711 10.341770 9.743689 8.708893 27 C 10.185875 11.163472 11.414925 10.771117 9.793495 28 C 10.427590 11.304049 11.386099 10.646310 9.751996 29 C 9.496606 10.307797 10.275077 9.463076 8.612545 30 C 8.173998 9.041148 9.075103 8.282957 7.363495 31 C 11.786411 12.615643 12.637363 11.876719 11.035429 32 H 4.728553 4.847655 5.040742 5.009464 4.813608 33 H 4.036842 5.143756 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287604 8.493288 9.166437 8.800767 7.666932 38 H 8.996757 10.104565 10.582886 10.075371 8.996767 39 H 11.060511 12.062797 12.374831 11.774144 10.784647 40 H 9.915994 10.629762 10.458103 9.580199 8.822491 41 H 7.515790 8.313516 8.234012 7.367731 6.489181 42 H 4.060753 5.004499 5.088615 4.185815 2.943584 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788992 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502946 7.732661 9.809173 9.939382 11.272769 33 H 4.632611 5.289582 6.667118 7.264854 8.713831 34 H 3.879135 4.600941 6.241730 6.585041 7.952680 35 H 6.010986 7.081345 9.173809 8.918099 9.959499 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638505 3.393213 40 H 6.936890 6.179001 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049764 5.868280 7.063604 43 H 2.812451 3.524699 5.229463 5.430420 6.752151 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664114 13.857840 12.841120 11.518693 33 H 9.575753 10.926304 11.472354 10.771197 9.400290 34 H 8.948225 10.227464 10.608992 9.791406 8.449731 35 H 11.198918 12.228290 12.148229 11.020631 9.873365 36 H 6.234692 7.305145 7.293879 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291784 4.306134 38 H 1.080120 2.124052 3.375536 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258754 9.408766 9.522632 8.511971 7.226608 43 H 7.750233 9.004307 9.370721 8.570113 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211766 0.000000 33 H 12.891971 4.154575 0.000000 34 H 11.994196 5.009013 3.572629 0.000000 35 H 13.357554 5.625492 7.020646 4.248599 0.000000 36 H 8.610217 6.654036 5.401522 4.512158 5.828829 37 H 6.580222 10.665107 7.289213 6.989734 10.101442 38 H 4.566884 12.443525 9.311964 8.855046 11.466917 39 H 2.665426 14.557963 11.648830 11.033937 13.189371 40 H 2.667060 13.165927 11.391353 10.310417 11.146988 41 H 4.582931 10.755148 8.959041 7.905270 9.018646 42 H 10.845863 4.578994 3.826620 4.525711 6.122096 43 H 10.746834 5.144519 2.779242 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944345 2.472205 42 H 2.671268 7.018272 8.424184 10.335941 8.854370 43 H 3.371640 6.048272 7.698212 9.818838 9.106246 41 42 43 41 H 0.000000 42 H 6.494973 0.000000 43 H 6.738123 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0430075669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0078165358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000071 -0.000039 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3371 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001172 -0.000000224 -0.000000553 2 9 -0.000001771 0.000002787 0.000000633 3 9 0.000000903 -0.000000051 0.000000328 4 8 -0.000001563 0.000000022 -0.000000583 5 1 -0.000001729 0.000000700 -0.000000334 6 7 -0.000002457 -0.000000365 -0.000001194 7 7 -0.000000851 -0.000000630 -0.000000647 8 7 -0.000001312 -0.000000821 -0.000000911 9 7 0.000000653 -0.000000276 0.000000042 10 7 0.000003693 -0.000000756 0.000001076 11 6 -0.000001657 -0.000000319 -0.000000878 12 6 -0.000002130 -0.000000577 -0.000001010 13 6 -0.000000713 -0.000000934 -0.000000616 14 6 -0.000000741 -0.000000019 -0.000000223 15 6 -0.000000500 0.000000743 0.000000142 16 6 -0.000001278 0.000001472 0.000000141 17 6 -0.000001111 0.000002175 0.000000597 18 6 -0.000000212 0.000002093 0.000000969 19 6 0.000000488 0.000001294 0.000000910 20 6 0.000000307 0.000000853 0.000000443 21 6 0.000000037 -0.000000240 -0.000000171 22 6 -0.000000036 -0.000000179 -0.000000106 23 6 -0.000000541 -0.000000360 -0.000000424 24 6 0.000000305 -0.000000407 0.000000075 25 6 0.000001113 -0.000000435 0.000000199 26 6 0.000000866 -0.000000601 0.000000008 27 6 0.000001532 -0.000000616 0.000000299 28 6 0.000002451 -0.000000649 0.000000605 29 6 0.000002630 -0.000000477 0.000000843 30 6 0.000002004 -0.000000449 0.000000566 31 6 0.000003078 -0.000000696 0.000000886 32 1 -0.000001603 -0.000000241 -0.000000763 33 1 -0.000002618 -0.000000672 -0.000001327 34 1 -0.000001938 0.000001456 -0.000000030 35 1 -0.000000157 0.000002720 0.000001247 36 1 0.000000719 -0.000000170 0.000000197 37 1 -0.000000911 -0.000000442 -0.000000535 38 1 0.000000178 -0.000000665 -0.000000267 39 1 0.000001347 -0.000000782 0.000000150 40 1 0.000003361 -0.000000446 0.000001101 41 1 0.000002155 -0.000000292 0.000000691 42 1 0.000000041 -0.000001110 -0.000000538 43 1 -0.000000862 -0.000001413 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000030 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 76 DE= -2.23D-11 DEPred=-1.11D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00352 0.00518 0.00611 0.00993 Eigenvalues --- 0.01171 0.01352 0.01515 0.01622 0.01840 Eigenvalues --- 0.01859 0.01875 0.01959 0.02075 0.02118 Eigenvalues --- 0.02124 0.02154 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02277 Eigenvalues --- 0.02292 0.02374 0.02482 0.02487 0.02505 Eigenvalues --- 0.02711 0.03607 0.04652 0.05116 0.05485 Eigenvalues --- 0.05579 0.06440 0.06512 0.07259 0.07397 Eigenvalues --- 0.07957 0.08351 0.09135 0.11969 0.12744 Eigenvalues --- 0.14364 0.15747 0.15887 0.15954 0.15980 Eigenvalues --- 0.16003 0.16004 0.16014 0.16066 0.16095 Eigenvalues --- 0.16143 0.16719 0.19903 0.21668 0.22083 Eigenvalues --- 0.22843 0.23004 0.23102 0.23686 0.23819 Eigenvalues --- 0.23906 0.24297 0.24675 0.24898 0.25014 Eigenvalues --- 0.25149 0.25703 0.25865 0.26189 0.26748 Eigenvalues --- 0.28654 0.29156 0.32972 0.33895 0.34729 Eigenvalues --- 0.34908 0.35411 0.35542 0.35775 0.35850 Eigenvalues --- 0.35878 0.35920 0.35957 0.36166 0.36330 Eigenvalues --- 0.36429 0.36523 0.36805 0.38318 0.40776 Eigenvalues --- 0.41161 0.41489 0.42057 0.42553 0.42969 Eigenvalues --- 0.43858 0.45379 0.45676 0.46250 0.46650 Eigenvalues --- 0.46874 0.47155 0.47569 0.47734 0.50080 Eigenvalues --- 0.50193 0.52097 0.52227 0.52560 0.53575 Eigenvalues --- 0.53886 0.54932 0.56097 0.57252 0.58145 Eigenvalues --- 0.60718 0.67218 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.57774883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45358 0.54642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 0.00000 2.53312 R14 2.51895 0.00000 -0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 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-0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.170878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233346 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292432 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217886 5.374848 12.012010 39 1 0 0.573431 6.221113 14.214736 40 1 0 0.611181 10.235627 12.696368 41 1 0 1.258290 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417657 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420688 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279877 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612353 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021118 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117802 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431176 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307799 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728557 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996785 10.104602 10.582921 10.075393 8.996779 39 H 11.060538 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004497 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750207 9.004283 9.370710 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855075 11.466959 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048262 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427408646 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075498370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000039 0.000022 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2812 2567. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2897 1246. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000244 -0.000000556 2 9 -0.000001783 0.000002788 0.000000651 3 9 0.000000964 0.000000007 0.000000381 4 8 -0.000001590 0.000000079 -0.000000584 5 1 -0.000001734 0.000000671 -0.000000350 6 7 -0.000002453 -0.000000376 -0.000001146 7 7 -0.000000903 -0.000000606 -0.000000633 8 7 -0.000001251 -0.000000734 -0.000000845 9 7 0.000000637 -0.000000278 0.000000097 10 7 0.000003673 -0.000000760 0.000001066 11 6 -0.000001647 -0.000000394 -0.000000833 12 6 -0.000002174 -0.000000593 -0.000001137 13 6 -0.000000661 -0.000000912 -0.000000707 14 6 -0.000000702 -0.000000041 -0.000000309 15 6 -0.000000532 0.000000695 0.000000156 16 6 -0.000001242 0.000001439 0.000000215 17 6 -0.000001089 0.000002119 0.000000593 18 6 -0.000000238 0.000002126 0.000000937 19 6 0.000000442 0.000001444 0.000000841 20 6 0.000000271 0.000000710 0.000000457 21 6 0.000000020 -0.000000162 -0.000000072 22 6 -0.000000091 -0.000000221 -0.000000126 23 6 -0.000000550 -0.000000380 -0.000000406 24 6 0.000000394 -0.000000374 -0.000000037 25 6 0.000001082 -0.000000455 0.000000203 26 6 0.000000847 -0.000000606 0.000000058 27 6 0.000001509 -0.000000657 0.000000271 28 6 0.000002424 -0.000000618 0.000000664 29 6 0.000002669 -0.000000491 0.000000822 30 6 0.000002000 -0.000000394 0.000000584 31 6 0.000003125 -0.000000706 0.000000854 32 1 -0.000001611 -0.000000239 -0.000000744 33 1 -0.000002598 -0.000000673 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002715 0.000001264 36 1 0.000000722 -0.000000197 0.000000189 37 1 -0.000000913 -0.000000426 -0.000000559 38 1 0.000000152 -0.000000650 -0.000000256 39 1 0.000001335 -0.000000780 0.000000139 40 1 0.000003373 -0.000000438 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001127 -0.000000530 43 1 -0.000000883 -0.000001425 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000008 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 77 DE= -1.68D-11 DEPred=-1.17D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00327 0.00513 0.00615 0.01004 Eigenvalues --- 0.01170 0.01351 0.01522 0.01621 0.01840 Eigenvalues --- 0.01862 0.01877 0.01953 0.02078 0.02118 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02229 0.02254 0.02258 0.02280 Eigenvalues --- 0.02292 0.02372 0.02482 0.02489 0.02505 Eigenvalues --- 0.02713 0.03612 0.04660 0.05121 0.05489 Eigenvalues --- 0.05579 0.06435 0.06528 0.07261 0.07429 Eigenvalues --- 0.07959 0.08355 0.09143 0.12024 0.12758 Eigenvalues --- 0.14489 0.15751 0.15898 0.15954 0.15983 Eigenvalues --- 0.16003 0.16004 0.16014 0.16069 0.16098 Eigenvalues --- 0.16144 0.16732 0.19870 0.21715 0.22092 Eigenvalues --- 0.22844 0.23003 0.23112 0.23690 0.23818 Eigenvalues --- 0.23929 0.24322 0.24681 0.24903 0.25014 Eigenvalues --- 0.25154 0.25707 0.25868 0.26200 0.26752 Eigenvalues --- 0.28663 0.29175 0.32982 0.33951 0.34737 Eigenvalues --- 0.34905 0.35410 0.35543 0.35776 0.35851 Eigenvalues --- 0.35878 0.35921 0.35957 0.36170 0.36331 Eigenvalues --- 0.36430 0.36528 0.36817 0.38335 0.40790 Eigenvalues --- 0.41187 0.41476 0.42203 0.42561 0.42969 Eigenvalues --- 0.43886 0.45388 0.45714 0.46252 0.46642 Eigenvalues --- 0.46874 0.47159 0.47571 0.47730 0.50100 Eigenvalues --- 0.50203 0.52194 0.52240 0.52561 0.53584 Eigenvalues --- 0.53849 0.54962 0.56125 0.57263 0.58167 Eigenvalues --- 0.60733 0.67314 1.28862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.43069176D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03336265D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 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0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08829 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.789387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192807 7.364485 1.408836 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810232 5.708266 5.017227 6 7 0 4.879506 6.223233 1.535617 7 7 0 4.822752 8.231673 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899199 7.717133 8.766762 10 7 0 -0.129076 9.168660 15.927181 11 6 0 4.929748 7.575345 1.428888 12 6 0 4.726999 6.045096 2.832374 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939409 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234062 17 6 0 0.555188 8.056932 2.292440 18 6 0 0.538572 9.448494 2.268194 19 6 0 1.343667 10.156654 3.144545 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584517 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796171 5.502945 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084645 6.438177 12.147068 27 6 0 0.722360 6.908533 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744846 9.175776 12.537582 30 6 0 1.106558 8.695422 11.294145 31 6 0 0.175594 8.770776 14.882156 32 1 0 5.055360 8.089325 0.490444 33 1 0 4.634200 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202148 35 1 0 -0.146300 9.934166 1.579249 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217827 5.374844 12.011996 39 1 0 0.573368 6.221110 14.214720 40 1 0 0.611235 10.235633 12.696379 41 1 0 1.258348 9.376610 10.470369 42 1 0 4.713461 8.545392 5.033823 43 1 0 5.020866 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153934 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631692 8 N 5.302516 5.311677 3.618894 2.865077 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320712 14.630155 11.545486 11.681201 11.608718 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568780 5.288831 4.852252 3.001833 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559279 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853551 8.384120 7.272155 7.203741 27 C 6.038597 12.030129 9.399862 8.609980 8.533376 28 C 6.743146 12.242446 9.258685 9.102423 9.042736 29 C 6.300894 11.314104 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859168 7.001857 6.986985 31 C 8.165207 13.551521 10.503883 10.525428 10.457908 32 H 8.268945 5.376997 5.227160 5.589709 6.057397 33 H 5.025480 5.672013 5.465882 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177871 5.087101 38 H 4.369674 10.880053 8.761952 7.110181 7.027724 39 H 6.720190 12.879634 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394992 5.925353 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636934 12.034573 16 C 4.138499 3.715696 3.435968 5.579971 12.900092 17 C 4.757621 4.279876 4.388760 6.621078 13.697091 18 C 5.457351 4.463563 4.867597 6.861508 13.678157 19 C 5.528346 4.018032 4.466450 6.153795 12.905071 20 C 4.937298 3.327855 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747444 2.370650 9.902289 22 C 6.695430 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986575 4.119275 3.586221 5.785933 13.125072 35 H 6.247531 5.344451 5.863536 7.794847 14.368348 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506589 9.414457 4.059820 5.615680 39 H 13.390387 12.561767 11.559333 5.803117 3.480517 40 H 12.604765 11.152680 10.534825 4.841858 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847221 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564748 2.556191 3.607861 23 C 8.788093 7.188160 5.609758 4.707550 5.824908 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009235 8.100969 7.267672 8.221862 27 C 12.702167 11.329649 9.336453 8.525510 9.416469 28 C 12.948794 11.758388 9.598532 8.809875 9.571105 29 C 11.978224 10.947591 8.687374 7.912677 8.567756 30 C 10.639297 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281899 3.495487 3.790416 2.785412 2.174664 35 H 5.599366 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850329 8.137438 7.309233 8.353953 39 H 13.575327 12.117814 10.211579 9.408161 10.342642 40 H 12.356498 11.480362 9.142517 8.407966 8.942007 41 H 9.923311 9.026044 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788537 6.641300 24 C 6.545362 7.634422 7.998951 7.393602 6.290128 25 C 7.850296 8.852046 9.098700 8.430206 7.405380 26 C 8.961194 10.000720 10.341777 9.743695 8.708896 27 C 10.185882 11.163481 11.414933 10.771123 9.793498 28 C 10.427594 11.304055 11.386104 10.646314 9.751999 29 C 9.496607 10.307799 10.275079 9.463078 8.612546 30 C 8.173999 9.041149 9.075104 8.282958 7.363496 31 C 11.786416 12.615649 12.637369 11.876723 11.035432 32 H 4.728555 4.847658 5.040745 5.009468 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166440 8.800769 7.666934 38 H 8.996765 10.104576 10.582896 10.075377 8.996770 39 H 11.060519 12.062808 12.374841 11.774151 10.784651 40 H 9.915994 10.629761 10.458102 9.580200 8.822492 41 H 7.515788 8.313513 8.234009 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632610 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585044 7.952684 35 H 6.010986 7.081347 9.173812 8.918103 9.959504 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430417 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518695 33 H 9.575748 10.926299 11.472351 10.771197 9.400289 34 H 8.948231 10.227471 10.608996 9.791407 8.449731 35 H 11.198927 12.228300 12.148236 11.020633 9.873366 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522630 8.511973 7.226610 43 H 7.750225 9.004299 9.370717 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994200 5.009014 3.572627 0.000000 35 H 13.357561 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989737 10.101446 38 H 4.566884 12.443521 9.311956 8.855054 11.466929 39 H 2.665426 14.557961 11.648824 11.033945 13.189383 40 H 2.667060 13.165931 11.391354 10.310417 11.146987 41 H 4.582931 10.755152 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746830 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424176 10.335934 8.854374 43 H 3.371640 6.048268 7.698200 9.818828 9.106248 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428893505 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076983215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000028 -0.000016 0.000009 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3269. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2897 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3315 2648. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001146 -0.000000240 -0.000000575 2 9 -0.000001780 0.000002789 0.000000644 3 9 0.000000907 -0.000000042 0.000000332 4 8 -0.000001581 0.000000056 -0.000000584 5 1 -0.000001728 0.000000689 -0.000000344 6 7 -0.000002453 -0.000000383 -0.000001156 7 7 -0.000000882 -0.000000598 -0.000000646 8 7 -0.000001271 -0.000000771 -0.000000871 9 7 0.000000637 -0.000000284 0.000000097 10 7 0.000003681 -0.000000756 0.000001077 11 6 -0.000001652 -0.000000361 -0.000000844 12 6 -0.000002161 -0.000000602 -0.000001096 13 6 -0.000000677 -0.000000910 -0.000000663 14 6 -0.000000723 -0.000000070 -0.000000260 15 6 -0.000000528 0.000000782 0.000000133 16 6 -0.000001268 0.000001445 0.000000177 17 6 -0.000001097 0.000002125 0.000000598 18 6 -0.000000227 0.000002121 0.000000945 19 6 0.000000492 0.000001343 0.000000906 20 6 0.000000309 0.000000800 0.000000468 21 6 0.000000030 -0.000000191 -0.000000106 22 6 -0.000000064 -0.000000197 -0.000000138 23 6 -0.000000552 -0.000000363 -0.000000389 24 6 0.000000360 -0.000000383 0.000000012 25 6 0.000001096 -0.000000456 0.000000196 26 6 0.000000858 -0.000000598 0.000000031 27 6 0.000001529 -0.000000656 0.000000274 28 6 0.000002436 -0.000000622 0.000000633 29 6 0.000002649 -0.000000483 0.000000819 30 6 0.000001996 -0.000000423 0.000000581 31 6 0.000003102 -0.000000698 0.000000876 32 1 -0.000001607 -0.000000240 -0.000000750 33 1 -0.000002606 -0.000000669 -0.000001336 34 1 -0.000001931 0.000001452 -0.000000044 35 1 -0.000000151 0.000002723 0.000001248 36 1 0.000000723 -0.000000186 0.000000191 37 1 -0.000000914 -0.000000430 -0.000000553 38 1 0.000000167 -0.000000651 -0.000000256 39 1 0.000001344 -0.000000783 0.000000149 40 1 0.000003365 -0.000000442 0.000001102 41 1 0.000002164 -0.000000297 0.000000696 42 1 0.000000033 -0.000001119 -0.000000534 43 1 -0.000000877 -0.000001421 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 78 DE= 1.14D-11 DEPred=-1.79D-12 R=-6.35D+00 Trust test=-6.35D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00346 0.00518 0.00612 0.00997 Eigenvalues --- 0.01171 0.01352 0.01517 0.01622 0.01840 Eigenvalues --- 0.01862 0.01875 0.01957 0.02076 0.02118 Eigenvalues --- 0.02124 0.02157 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02280 Eigenvalues --- 0.02292 0.02374 0.02482 0.02487 0.02505 Eigenvalues --- 0.02713 0.03609 0.04654 0.05115 0.05486 Eigenvalues --- 0.05579 0.06440 0.06514 0.07260 0.07406 Eigenvalues --- 0.07957 0.08351 0.09138 0.11973 0.12747 Eigenvalues --- 0.14393 0.15746 0.15890 0.15955 0.15980 Eigenvalues --- 0.16003 0.16004 0.16014 0.16067 0.16096 Eigenvalues --- 0.16144 0.16724 0.19906 0.21683 0.22086 Eigenvalues --- 0.22843 0.23004 0.23102 0.23689 0.23821 Eigenvalues --- 0.23915 0.24302 0.24681 0.24900 0.25013 Eigenvalues --- 0.25155 0.25705 0.25866 0.26195 0.26759 Eigenvalues --- 0.28660 0.29180 0.32980 0.33897 0.34732 Eigenvalues --- 0.34908 0.35412 0.35542 0.35775 0.35851 Eigenvalues --- 0.35878 0.35921 0.35957 0.36167 0.36331 Eigenvalues --- 0.36430 0.36526 0.36809 0.38330 0.40793 Eigenvalues --- 0.41165 0.41485 0.42095 0.42555 0.42969 Eigenvalues --- 0.43870 0.45380 0.45691 0.46251 0.46634 Eigenvalues --- 0.46876 0.47159 0.47569 0.47726 0.50091 Eigenvalues --- 0.50203 0.52120 0.52227 0.52560 0.53570 Eigenvalues --- 0.53885 0.54939 0.56108 0.57268 0.58156 Eigenvalues --- 0.60730 0.67220 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.80670755D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.07256546D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 -0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.431988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233337 5.344308 7.762073 2 9 0 -0.192796 7.364508 1.408818 3 9 0 2.988639 10.101256 4.849801 4 8 0 2.753302 5.899695 5.089460 5 1 0 1.810213 5.708273 5.017221 6 7 0 4.879505 6.223221 1.535624 7 7 0 4.822763 8.231661 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929759 7.575332 1.428896 12 6 0 4.726990 6.045085 2.832381 13 6 0 4.435480 7.514591 4.850577 14 6 0 2.939400 7.292769 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346204 3.234052 17 6 0 0.555199 8.056950 2.292427 18 6 0 0.538592 9.448512 2.268183 19 6 0 1.343686 10.156665 3.144539 20 6 0 2.093880 9.443100 4.035543 21 6 0 2.584507 7.821475 6.499729 22 6 0 2.229477 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373471 24 6 0 1.660163 6.848508 9.749190 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084701 6.438180 12.147083 27 6 0 0.722421 6.908535 13.395453 28 6 0 0.550627 8.280951 13.594278 29 6 0 0.744795 9.175770 12.537573 30 6 0 1.106503 8.695417 11.294134 31 6 0 0.175607 8.770772 14.882163 32 1 0 5.055381 8.089312 0.490453 33 1 0 4.634181 5.108350 3.353485 34 1 0 1.258245 6.267568 3.202138 35 1 0 -0.146272 9.934189 1.579233 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648499 4.628801 9.985846 38 1 0 1.217928 5.374851 12.012020 39 1 0 0.573475 6.221115 14.214747 40 1 0 0.611143 10.235623 12.696361 41 1 0 1.258249 9.376602 10.470347 42 1 0 4.713460 8.545381 5.033829 43 1 0 5.020852 6.851108 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200659 5.440433 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618896 2.865076 3.618253 9 N 2.598338 7.657681 4.713121 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681201 11.608721 11 C 7.235834 5.126931 4.674487 4.576512 5.108185 12 C 5.568775 5.288828 4.852255 3.001831 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160384 3.809967 18 C 7.063957 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389683 2.694992 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029032 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300969 26 C 4.663071 10.853590 8.384117 7.272155 7.203753 27 C 6.038596 12.030168 9.399860 8.609980 8.533387 28 C 6.743145 12.242467 9.258687 9.102422 9.042740 29 C 6.300893 11.314103 8.061835 8.380999 8.349511 30 C 4.997514 10.058776 6.859172 7.001856 6.986979 31 C 8.165206 13.551543 10.503885 10.525427 10.457911 32 H 8.268944 5.376996 5.227166 5.589710 6.057400 33 H 5.025473 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435674 1.977879 35 H 8.059594 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189116 7.623824 5.177872 5.087106 38 H 4.369672 10.880109 8.761946 7.110181 7.027744 39 H 6.720189 12.879687 10.420687 9.387535 9.294461 40 H 7.134681 11.674684 8.199941 9.014103 8.994657 41 H 4.954285 9.394965 5.925361 6.578603 6.595292 42 H 4.882744 6.213414 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435966 5.579979 12.900106 17 C 4.757619 4.279876 4.388758 6.621087 13.697110 18 C 5.457351 4.463564 4.867596 6.861518 13.678177 19 C 5.528346 4.018034 4.466450 6.153802 12.905087 20 C 4.937299 3.327858 3.468025 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453264 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500453 30 C 10.750620 9.497901 8.738880 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986572 4.119274 3.586218 5.785939 13.125085 35 H 6.247530 5.344451 5.863535 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685671 38 H 11.130218 10.506567 9.414431 4.059817 5.615680 39 H 13.390372 12.561750 11.559312 5.803115 3.480517 40 H 12.604774 11.152695 10.534839 4.841860 3.482035 41 H 10.143303 8.746376 8.095662 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937493 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609752 4.707550 5.824912 24 C 8.969159 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443650 10.009219 8.100949 7.267670 8.221874 27 C 12.702158 11.329635 9.336435 8.525508 9.416481 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639305 9.577759 7.348188 6.542541 7.240137 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599366 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516597 5.651035 6.785040 38 H 11.429012 9.850305 8.137407 7.309228 8.353969 39 H 13.575313 12.117795 10.211555 9.408158 10.342658 40 H 12.356511 11.480371 9.142532 8.407970 8.942004 41 H 9.923326 9.026057 6.718907 5.936231 6.510572 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998963 7.393610 6.290133 25 C 7.850306 8.852060 9.098714 8.430216 7.405386 26 C 8.961217 10.000751 10.341809 9.743716 8.708907 27 C 10.185905 11.163512 11.414965 10.771145 9.793510 28 C 10.427606 11.304072 11.386123 10.646328 9.752007 29 C 9.496607 10.307799 10.275081 9.463081 8.612550 30 C 8.173996 9.041145 9.075102 8.282959 7.363497 31 C 11.786429 12.615668 12.637388 11.876738 11.035441 32 H 4.728556 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287616 8.493303 9.166452 8.800777 7.666938 38 H 8.996798 10.104620 10.582938 10.075405 8.996784 39 H 11.060550 12.062850 12.374882 11.774179 10.784666 40 H 9.915986 10.629750 10.458093 9.580196 8.822492 41 H 7.515771 8.313491 8.233990 7.367718 6.489177 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600948 6.241742 6.585053 7.952694 35 H 6.010989 7.081355 9.173825 8.918118 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868272 7.063596 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518703 33 H 9.575731 10.926283 11.472343 10.771197 9.400291 34 H 8.948255 10.227494 10.609007 9.791405 8.449727 35 H 11.198965 12.228338 12.148258 11.020636 9.873363 36 H 6.234688 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258726 9.408741 9.522625 8.511983 7.226622 43 H 7.750195 9.004271 9.370706 8.570120 7.244700 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009014 3.572622 0.000000 35 H 13.357585 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665105 7.289203 6.989746 10.101459 38 H 4.566884 12.443506 9.311930 8.855089 11.466980 39 H 2.665426 14.557949 11.648802 11.033977 13.189434 40 H 2.667060 13.165944 11.391361 10.310406 11.146976 41 H 4.582931 10.755167 8.959053 7.905249 9.018619 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424140 10.335905 8.854395 43 H 3.371639 6.048260 7.698153 9.818789 9.106267 41 42 43 41 H 0.000000 42 H 6.495009 0.000000 43 H 6.738156 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426611359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074701081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000049 0.000027 -0.000015 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3431. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2054 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3431. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2700 1704. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000252 -0.000000551 2 9 -0.000001788 0.000002784 0.000000646 3 9 0.000000953 -0.000000007 0.000000376 4 8 -0.000001592 0.000000086 -0.000000590 5 1 -0.000001734 0.000000667 -0.000000345 6 7 -0.000002453 -0.000000379 -0.000001150 7 7 -0.000000908 -0.000000589 -0.000000637 8 7 -0.000001251 -0.000000729 -0.000000852 9 7 0.000000630 -0.000000292 0.000000117 10 7 0.000003674 -0.000000762 0.000001055 11 6 -0.000001645 -0.000000407 -0.000000818 12 6 -0.000002173 -0.000000596 -0.000001147 13 6 -0.000000668 -0.000000905 -0.000000702 14 6 -0.000000692 -0.000000056 -0.000000328 15 6 -0.000000524 0.000000696 0.000000177 16 6 -0.000001235 0.000001435 0.000000220 17 6 -0.000001091 0.000002106 0.000000592 18 6 -0.000000252 0.000002107 0.000000924 19 6 0.000000449 0.000001507 0.000000843 20 6 0.000000289 0.000000691 0.000000481 21 6 0.000000020 -0.000000135 -0.000000069 22 6 -0.000000108 -0.000000233 -0.000000119 23 6 -0.000000537 -0.000000371 -0.000000417 24 6 0.000000411 -0.000000362 -0.000000034 25 6 0.000001074 -0.000000459 0.000000191 26 6 0.000000851 -0.000000596 0.000000043 27 6 0.000001508 -0.000000692 0.000000260 28 6 0.000002429 -0.000000618 0.000000648 29 6 0.000002681 -0.000000475 0.000000797 30 6 0.000002001 -0.000000407 0.000000579 31 6 0.000003113 -0.000000690 0.000000912 32 1 -0.000001613 -0.000000240 -0.000000741 33 1 -0.000002598 -0.000000672 -0.000001339 34 1 -0.000001929 0.000001456 -0.000000053 35 1 -0.000000143 0.000002719 0.000001260 36 1 0.000000719 -0.000000198 0.000000188 37 1 -0.000000911 -0.000000423 -0.000000575 38 1 0.000000141 -0.000000642 -0.000000245 39 1 0.000001333 -0.000000783 0.000000145 40 1 0.000003373 -0.000000432 0.000001107 41 1 0.000002179 -0.000000300 0.000000710 42 1 0.000000035 -0.000001127 -0.000000530 43 1 -0.000000882 -0.000001429 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000013 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 DE= 4.73D-11 DEPred=-5.43D-12 R=-8.71D+00 Trust test=-8.71D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00331 0.00514 0.00614 0.01002 Eigenvalues --- 0.01171 0.01351 0.01521 0.01621 0.01840 Eigenvalues --- 0.01863 0.01875 0.01953 0.02078 0.02118 Eigenvalues --- 0.02124 0.02160 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02280 Eigenvalues --- 0.02292 0.02373 0.02482 0.02488 0.02505 Eigenvalues --- 0.02715 0.03612 0.04660 0.05119 0.05488 Eigenvalues --- 0.05579 0.06434 0.06521 0.07262 0.07425 Eigenvalues --- 0.07959 0.08355 0.09142 0.12022 0.12758 Eigenvalues --- 0.14469 0.15748 0.15896 0.15954 0.15982 Eigenvalues --- 0.16003 0.16004 0.16014 0.16069 0.16099 Eigenvalues --- 0.16144 0.16733 0.19880 0.21704 0.22091 Eigenvalues --- 0.22840 0.23004 0.23111 0.23688 0.23822 Eigenvalues --- 0.23925 0.24317 0.24683 0.24905 0.25013 Eigenvalues --- 0.25154 0.25711 0.25868 0.26205 0.26763 Eigenvalues --- 0.28668 0.29194 0.32983 0.33953 0.34740 Eigenvalues --- 0.34906 0.35411 0.35543 0.35776 0.35851 Eigenvalues --- 0.35878 0.35921 0.35957 0.36170 0.36331 Eigenvalues --- 0.36432 0.36531 0.36814 0.38328 0.40802 Eigenvalues --- 0.41176 0.41475 0.42181 0.42562 0.42969 Eigenvalues --- 0.43881 0.45383 0.45710 0.46253 0.46626 Eigenvalues --- 0.46873 0.47160 0.47569 0.47722 0.50102 Eigenvalues --- 0.50217 0.52191 0.52229 0.52564 0.53576 Eigenvalues --- 0.53863 0.54952 0.56130 0.57278 0.58184 Eigenvalues --- 0.60739 0.67292 1.28863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.19801956D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00716619D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 -0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 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D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 -0.00000 0.00000 -0.00005 -0.00005 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.558943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344307 7.762077 2 9 0 -0.192808 7.364484 1.408838 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753321 5.899694 5.089463 5 1 0 1.810233 5.708266 5.017227 6 7 0 4.879505 6.223234 1.535616 7 7 0 4.822751 8.231674 2.565755 8 7 0 4.702747 7.230427 3.465408 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129077 9.168660 15.927180 11 6 0 4.929747 7.575346 1.428887 12 6 0 4.726999 6.045097 2.832374 13 6 0 4.435488 7.514601 4.850571 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234063 17 6 0 0.555188 8.056932 2.292441 18 6 0 0.538572 9.448493 2.268195 19 6 0 1.343667 10.156653 3.144546 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584518 7.821475 6.499730 22 6 0 2.229491 7.105357 7.620685 23 6 0 1.796172 5.502945 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084643 6.438177 12.147068 27 6 0 0.722358 6.908533 13.395436 28 6 0 0.550619 8.280954 13.594274 29 6 0 0.744848 9.175776 12.537582 30 6 0 1.106560 8.695422 11.294145 31 6 0 0.175593 8.770777 14.882155 32 1 0 5.055358 8.089326 0.490444 33 1 0 4.634201 5.108362 3.353479 34 1 0 1.258251 6.267555 3.202149 35 1 0 -0.146300 9.934165 1.579250 36 1 0 2.592011 8.895555 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217823 5.374843 12.011995 39 1 0 0.573364 6.221110 14.214719 40 1 0 0.611238 10.235634 12.696379 41 1 0 1.258352 9.376610 10.470369 42 1 0 4.713462 8.545393 5.033823 43 1 0 5.020867 6.851122 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153933 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631691 8 N 5.302517 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657670 4.713121 4.189885 4.254700 10 N 9.320713 14.630153 11.545485 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417647 6.559730 4.407526 4.361104 24 C 2.557299 8.559279 6.029032 4.879373 4.869717 25 C 3.983313 9.786909 7.035961 6.335607 6.300965 26 C 4.663072 10.853549 8.384120 7.272155 7.203741 27 C 6.038598 12.030127 9.399862 8.609980 8.533375 28 C 6.743147 12.242445 9.258685 9.102423 9.042736 29 C 6.300894 11.314103 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859167 7.001857 6.986985 31 C 8.165207 13.551519 10.503883 10.525427 10.457907 32 H 8.268945 5.376996 5.227159 5.589708 6.057396 33 H 5.025480 5.672013 5.465882 2.679097 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189101 7.623824 5.177871 5.087101 38 H 4.369674 10.880051 8.761952 7.110181 7.027724 39 H 6.720190 12.879632 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394992 5.925352 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902831 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715695 3.435968 5.579971 12.900091 17 C 4.757621 4.279875 4.388760 6.621077 13.697089 18 C 5.457351 4.463562 4.867597 6.861508 13.678155 19 C 5.528345 4.018031 4.466450 6.153795 12.905070 20 C 4.937297 3.327854 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695429 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807173 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353275 2.431061 5.370234 26 C 11.271649 10.439906 9.438726 3.704821 4.818496 27 C 12.585978 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602239 14.045384 34 H 3.986574 4.119274 3.586221 5.785932 13.125071 35 H 6.247530 5.344450 5.863536 7.794847 14.368347 36 H 6.181733 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130238 10.506590 9.414459 4.059820 5.615680 39 H 13.390388 12.561768 11.559334 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841857 3.482036 41 H 10.143291 8.746356 8.095643 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937499 43 H 4.000112 3.234047 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188161 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443660 10.009235 8.100970 7.267672 8.221861 27 C 12.702167 11.329649 9.336454 8.525510 9.416468 28 C 12.948794 11.758388 9.598533 8.809875 9.571104 29 C 11.978224 10.947591 8.687374 7.912676 8.567755 30 C 10.639297 9.577754 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599365 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850330 8.137440 7.309233 8.353952 39 H 13.575327 12.117815 10.211581 9.408161 10.342641 40 H 12.356497 11.480361 9.142517 8.407966 8.942006 41 H 9.923310 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431169 7.629148 8.223982 7.788536 6.641300 24 C 6.545361 7.634421 7.998950 7.393601 6.290128 25 C 7.850295 8.852045 9.098699 8.430205 7.405379 26 C 8.961192 10.000718 10.341776 9.743694 8.708895 27 C 10.185880 11.163479 11.414932 10.771122 9.793498 28 C 10.427593 11.304053 11.386103 10.646313 9.751998 29 C 9.496607 10.307798 10.275078 9.463077 8.612546 30 C 8.173998 9.041148 9.075104 8.282958 7.363496 31 C 11.786415 12.615648 12.637367 11.876722 11.035431 32 H 4.728554 4.847657 5.040744 5.009467 4.813610 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287606 8.493291 9.166440 8.800769 7.666933 38 H 8.996764 10.104574 10.582894 10.075376 8.996770 39 H 11.060518 12.062806 12.374839 11.774150 10.784651 40 H 9.915994 10.629761 10.458102 9.580199 8.822492 41 H 7.515788 8.313513 8.234010 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632611 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049763 5.868278 7.063603 43 H 2.812450 3.524698 5.229460 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424563 13.664113 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472352 10.771197 9.400289 34 H 8.948230 10.227470 10.608995 9.791407 8.449731 35 H 11.198926 12.228298 12.148234 11.020633 9.873365 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408762 9.522631 8.511973 7.226610 43 H 7.750227 9.004301 9.370718 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891969 4.154575 0.000000 34 H 11.994199 5.009014 3.572628 0.000000 35 H 13.357559 5.625494 7.020646 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289211 6.989736 10.101445 38 H 4.566884 12.443522 9.311958 8.855053 11.466927 39 H 2.665426 14.557961 11.648826 11.033944 13.189381 40 H 2.667060 13.165930 11.391354 10.310416 11.146987 41 H 4.582931 10.755151 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746831 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424177 10.335935 8.854373 43 H 3.371640 6.048269 7.698203 9.818830 9.106248 41 42 43 41 H 0.000000 42 H 6.494978 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429260400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077350102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000050 -0.000028 0.000015 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2897 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2318 1446. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001157 -0.000000235 -0.000000561 2 9 -0.000001775 0.000002789 0.000000641 3 9 0.000000911 -0.000000040 0.000000335 4 8 -0.000001574 0.000000041 -0.000000583 5 1 -0.000001728 0.000000692 -0.000000341 6 7 -0.000002455 -0.000000374 -0.000001170 7 7 -0.000000871 -0.000000616 -0.000000646 8 7 -0.000001288 -0.000000791 -0.000000884 9 7 0.000000646 -0.000000278 0.000000069 10 7 0.000003685 -0.000000757 0.000001076 11 6 -0.000001653 -0.000000342 -0.000000860 12 6 -0.000002149 -0.000000589 -0.000001061 13 6 -0.000000691 -0.000000925 -0.000000647 14 6 -0.000000726 -0.000000040 -0.000000252 15 6 -0.000000519 0.000000752 0.000000136 16 6 -0.000001270 0.000001459 0.000000166 17 6 -0.000001103 0.000002149 0.000000597 18 6 -0.000000219 0.000002111 0.000000957 19 6 0.000000483 0.000001324 0.000000900 20 6 0.000000304 0.000000818 0.000000453 21 6 0.000000031 -0.000000211 -0.000000129 22 6 -0.000000053 -0.000000189 -0.000000123 23 6 -0.000000550 -0.000000361 -0.000000406 24 6 0.000000337 -0.000000397 0.000000036 25 6 0.000001103 -0.000000447 0.000000200 26 6 0.000000862 -0.000000599 0.000000023 27 6 0.000001529 -0.000000635 0.000000288 28 6 0.000002441 -0.000000634 0.000000624 29 6 0.000002640 -0.000000482 0.000000832 30 6 0.000001999 -0.000000431 0.000000576 31 6 0.000003095 -0.000000699 0.000000874 32 1 -0.000001605 -0.000000240 -0.000000756 33 1 -0.000002611 -0.000000670 -0.000001332 34 1 -0.000001933 0.000001456 -0.000000037 35 1 -0.000000151 0.000002720 0.000001250 36 1 0.000000721 -0.000000179 0.000000193 37 1 -0.000000912 -0.000000436 -0.000000544 38 1 0.000000172 -0.000000659 -0.000000262 39 1 0.000001345 -0.000000782 0.000000148 40 1 0.000003363 -0.000000444 0.000001101 41 1 0.000002160 -0.000000295 0.000000694 42 1 0.000000036 -0.000001116 -0.000000536 43 1 -0.000000871 -0.000001417 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000021 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 80 DE= -2.64D-11 DEPred=-5.56D-12 R= 4.74D+00 Trust test= 4.74D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00092 0.00349 0.00518 0.00611 0.00994 Eigenvalues --- 0.01171 0.01352 0.01517 0.01622 0.01840 Eigenvalues --- 0.01860 0.01875 0.01959 0.02076 0.02118 Eigenvalues --- 0.02124 0.02155 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02229 0.02254 0.02258 0.02280 Eigenvalues --- 0.02293 0.02375 0.02482 0.02487 0.02505 Eigenvalues --- 0.02715 0.03610 0.04655 0.05114 0.05485 Eigenvalues --- 0.05579 0.06440 0.06513 0.07260 0.07404 Eigenvalues --- 0.07957 0.08352 0.09136 0.11978 0.12748 Eigenvalues --- 0.14381 0.15747 0.15887 0.15954 0.15980 Eigenvalues --- 0.16003 0.16004 0.16014 0.16068 0.16096 Eigenvalues --- 0.16144 0.16729 0.19904 0.21664 0.22084 Eigenvalues --- 0.22840 0.23004 0.23105 0.23687 0.23820 Eigenvalues --- 0.23911 0.24302 0.24684 0.24900 0.25012 Eigenvalues --- 0.25155 0.25707 0.25867 0.26200 0.26772 Eigenvalues --- 0.28666 0.29195 0.32975 0.33913 0.34733 Eigenvalues --- 0.34908 0.35412 0.35543 0.35775 0.35852 Eigenvalues --- 0.35878 0.35921 0.35958 0.36167 0.36332 Eigenvalues --- 0.36431 0.36530 0.36812 0.38319 0.40798 Eigenvalues --- 0.41166 0.41481 0.42087 0.42561 0.42969 Eigenvalues --- 0.43863 0.45374 0.45691 0.46252 0.46617 Eigenvalues --- 0.46872 0.47160 0.47569 0.47717 0.50096 Eigenvalues --- 0.50217 0.52119 0.52225 0.52563 0.53567 Eigenvalues --- 0.53885 0.54931 0.56121 0.57285 0.58181 Eigenvalues --- 0.60739 0.67230 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-8.24519512D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21702124D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 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0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94792 D33 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 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-3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.970264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344308 7.762072 2 9 0 -0.192793 7.364514 1.408815 3 9 0 2.988642 10.101256 4.849802 4 8 0 2.753298 5.899695 5.089459 5 1 0 1.810209 5.708275 5.017220 6 7 0 4.879505 6.223218 1.535625 7 7 0 4.822765 8.231658 2.565765 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899190 7.717135 8.766761 10 7 0 -0.129055 9.168654 15.927191 11 6 0 4.929761 7.575330 1.428897 12 6 0 4.726988 6.045082 2.832382 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057336 4.144989 16 6 0 1.276532 7.346206 3.234051 17 6 0 0.555201 8.056955 2.292425 18 6 0 0.538596 9.448516 2.268180 19 6 0 1.343691 10.156668 3.144538 20 6 0 2.093882 9.443101 4.035542 21 6 0 2.584505 7.821475 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084714 6.438181 12.147086 27 6 0 0.722435 6.908535 13.395457 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744783 9.175768 12.537570 30 6 0 1.106490 8.695416 11.294132 31 6 0 0.175609 8.770772 14.882164 32 1 0 5.055384 8.089309 0.490454 33 1 0 4.634177 5.108347 3.353486 34 1 0 1.258244 6.267571 3.202136 35 1 0 -0.146266 9.934194 1.579230 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648493 4.628802 9.985845 38 1 0 1.217952 5.374853 12.012026 39 1 0 0.573500 6.221116 14.214753 40 1 0 0.611121 10.235621 12.696356 41 1 0 1.258225 9.376600 10.470342 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020850 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801022 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200658 5.440433 4.153933 4.669823 7 N 6.484101 5.219798 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618897 2.865076 3.618253 9 N 2.598338 7.657683 4.713120 4.189885 4.254703 10 N 9.320711 14.630182 11.545489 11.681201 11.608722 11 C 7.235834 5.126930 4.674488 4.576512 5.108185 12 C 5.568775 5.288827 4.852255 3.001831 3.659858 13 C 4.246924 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479379 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063958 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843059 2.389683 2.694992 22 C 1.766721 6.672469 4.150845 2.852210 2.984232 23 C 1.677169 8.417664 6.559729 4.407526 4.361109 24 C 2.557299 8.559296 6.029031 4.879373 4.869721 25 C 3.983313 9.786929 7.035961 6.335607 6.300970 26 C 4.663071 10.853598 8.384116 7.272155 7.203756 27 C 6.038596 12.030176 9.399860 8.609980 8.533389 28 C 6.743145 12.242470 9.258687 9.102422 9.042740 29 C 6.300893 11.314101 8.061836 8.380999 8.349510 30 C 4.997514 10.058773 6.859173 7.001856 6.986977 31 C 8.165206 13.551547 10.503886 10.525427 10.457912 32 H 8.268944 5.376996 5.227166 5.589710 6.057399 33 H 5.025472 5.672008 5.465884 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435674 1.977879 35 H 8.059596 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623824 5.177872 5.087107 38 H 4.369672 10.880121 8.761944 7.110181 7.027748 39 H 6.720189 12.879698 10.420686 9.387536 9.294465 40 H 7.134681 11.674679 8.199943 9.014103 8.994655 41 H 4.954285 9.394957 5.925363 6.578602 6.595289 42 H 4.882743 6.213413 2.330155 3.293170 4.059347 43 H 3.902822 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520258 14.280273 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636940 12.034583 16 C 4.138497 3.715695 3.435966 5.579980 12.900108 17 C 4.757619 4.279876 4.388757 6.621089 13.697113 18 C 5.457350 4.463563 4.867595 6.861520 13.678181 19 C 5.528346 4.018034 4.466450 6.153803 12.905090 20 C 4.937299 3.327858 3.468025 5.039970 12.100747 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837244 1.340469 8.877946 23 C 8.453264 7.934173 6.807166 2.298117 7.752102 24 C 8.844082 7.969740 6.992064 1.332971 6.837549 25 C 10.264085 9.270736 8.353269 2.431061 5.370234 26 C 11.271635 10.439890 9.438705 3.704820 4.818496 27 C 12.585964 11.655282 10.702905 4.843904 3.498978 28 C 12.976308 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378691 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319811 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986571 4.119273 3.586218 5.785940 13.125087 35 H 6.247529 5.344450 5.863534 7.794860 14.368379 36 H 6.181735 4.673869 4.143966 2.545962 9.701691 37 H 9.186284 8.838222 7.655901 3.329687 7.685670 38 H 11.130214 10.506562 9.414425 4.059816 5.615680 39 H 13.390369 12.561746 11.559307 5.803115 3.480517 40 H 12.604777 11.152699 10.534843 4.841860 3.482035 41 H 10.143306 8.746381 8.095666 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612350 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426261 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424749 22 C 6.771309 5.503597 3.564745 2.556191 3.607865 23 C 8.788089 7.188153 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325550 9.034229 6.989847 6.140868 7.021121 26 C 11.443648 10.009216 8.100945 7.267669 8.221877 27 C 12.702156 11.329632 9.336432 8.525508 9.416484 28 C 12.948792 11.758381 9.598525 8.809876 9.571114 29 C 11.978233 10.947595 8.687382 7.912680 8.567757 30 C 10.639307 9.577760 7.348191 6.542541 7.240137 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281897 3.495483 3.790414 2.785412 2.174664 35 H 5.599365 6.359574 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626531 7.915493 6.516596 5.651035 6.785041 38 H 11.429008 9.850300 8.137400 7.309227 8.353972 39 H 13.575309 12.117790 10.211549 9.408158 10.342661 40 H 12.356514 11.480374 9.142537 8.407971 8.942003 41 H 9.923330 9.026061 6.718912 5.936233 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844045 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665603 6.082659 5.489169 4.282133 23 C 6.431180 7.629162 8.223996 7.788545 6.641305 24 C 6.545373 7.634436 7.998965 7.393612 6.290134 25 C 7.850308 8.852062 9.098717 8.430218 7.405387 26 C 8.961222 10.000758 10.341815 9.743720 8.708910 27 C 10.185910 11.163519 11.414972 10.771150 9.793513 28 C 10.427608 11.304075 11.386126 10.646331 9.752009 29 C 9.496606 10.307798 10.275080 9.463082 8.612550 30 C 8.173994 9.041144 9.075101 8.282958 7.363497 31 C 11.786431 12.615671 12.637392 11.876741 11.035443 32 H 4.728556 4.847658 5.040747 5.009471 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854926 4.842635 3.901277 2.687328 37 H 7.287618 8.493305 9.166453 8.800778 7.666939 38 H 8.996805 10.104630 10.582947 10.075411 8.996787 39 H 11.060557 12.062858 12.374891 11.774185 10.784669 40 H 9.915983 10.629746 10.458090 9.580194 8.822492 41 H 7.515766 8.313485 8.233984 7.367714 6.489175 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619593 6.097229 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012267 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250609 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606856 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667106 7.264844 8.713820 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010990 7.081356 9.173828 8.918120 9.959525 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684277 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524691 5.229448 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857842 12.841132 11.518705 33 H 9.575727 10.926280 11.472342 10.771198 9.400292 34 H 8.948260 10.227499 10.609009 9.791404 8.449726 35 H 11.198973 12.228347 12.148262 11.020635 9.873362 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258722 9.408737 9.522624 8.511986 7.226625 43 H 7.750189 9.004266 9.370704 8.570122 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994214 5.009013 3.572622 0.000000 35 H 13.357590 5.625495 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828832 37 H 6.580216 10.665105 7.289202 6.989748 10.101462 38 H 4.566885 12.443503 9.311924 8.855096 11.466992 39 H 2.665426 14.557947 11.648798 11.033983 13.189445 40 H 2.667060 13.165947 11.391363 10.310403 11.146972 41 H 4.582931 10.755170 8.959056 7.905244 9.018613 42 H 10.845855 4.578993 3.826620 4.525708 6.122092 43 H 10.746817 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424133 10.335899 8.854400 43 H 3.371639 6.048258 7.698143 9.818781 9.106272 41 42 43 41 H 0.000000 42 H 6.495016 0.000000 43 H 6.738163 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356118 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426322052 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074411772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000062 0.000034 -0.000019 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3315 2648. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001140 -0.000000252 -0.000000544 2 9 -0.000001787 0.000002781 0.000000643 3 9 0.000000959 -0.000000005 0.000000384 4 8 -0.000001593 0.000000076 -0.000000596 5 1 -0.000001734 0.000000666 -0.000000340 6 7 -0.000002454 -0.000000375 -0.000001161 7 7 -0.000000905 -0.000000593 -0.000000635 8 7 -0.000001259 -0.000000735 -0.000000867 9 7 0.000000632 -0.000000293 0.000000107 10 7 0.000003675 -0.000000762 0.000001052 11 6 -0.000001644 -0.000000404 -0.000000819 12 6 -0.000002166 -0.000000589 -0.000001130 13 6 -0.000000679 -0.000000908 -0.000000695 14 6 -0.000000693 -0.000000032 -0.000000330 15 6 -0.000000507 0.000000667 0.000000197 16 6 -0.000001232 0.000001443 0.000000215 17 6 -0.000001095 0.000002111 0.000000588 18 6 -0.000000254 0.000002096 0.000000926 19 6 0.000000445 0.000001529 0.000000840 20 6 0.000000287 0.000000686 0.000000475 21 6 0.000000019 -0.000000135 -0.000000084 22 6 -0.000000113 -0.000000235 -0.000000102 23 6 -0.000000521 -0.000000371 -0.000000436 24 6 0.000000414 -0.000000362 -0.000000019 25 6 0.000001068 -0.000000451 0.000000185 26 6 0.000000850 -0.000000600 0.000000039 27 6 0.000001502 -0.000000690 0.000000265 28 6 0.000002432 -0.000000624 0.000000644 29 6 0.000002687 -0.000000470 0.000000799 30 6 0.000002004 -0.000000415 0.000000573 31 6 0.000003109 -0.000000689 0.000000921 32 1 -0.000001614 -0.000000240 -0.000000742 33 1 -0.000002600 -0.000000673 -0.000001337 34 1 -0.000001931 0.000001454 -0.000000049 35 1 -0.000000147 0.000002718 0.000001261 36 1 0.000000715 -0.000000195 0.000000190 37 1 -0.000000913 -0.000000423 -0.000000579 38 1 0.000000136 -0.000000640 -0.000000243 39 1 0.000001331 -0.000000783 0.000000145 40 1 0.000003375 -0.000000431 0.000001108 41 1 0.000002182 -0.000000299 0.000000712 42 1 0.000000039 -0.000001125 -0.000000531 43 1 -0.000000879 -0.000001428 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000019 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 81 DE= 2.50D-11 DEPred=-8.97D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00091 0.00328 0.00513 0.00615 0.01002 Eigenvalues --- 0.01171 0.01351 0.01521 0.01621 0.01840 Eigenvalues --- 0.01864 0.01875 0.01953 0.02079 0.02118 Eigenvalues --- 0.02124 0.02160 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02230 0.02254 0.02258 0.02283 Eigenvalues --- 0.02293 0.02374 0.02482 0.02489 0.02505 Eigenvalues --- 0.02717 0.03614 0.04660 0.05117 0.05489 Eigenvalues --- 0.05579 0.06435 0.06523 0.07262 0.07429 Eigenvalues --- 0.07959 0.08355 0.09142 0.12026 0.12760 Eigenvalues --- 0.14483 0.15749 0.15897 0.15954 0.15983 Eigenvalues --- 0.16003 0.16004 0.16014 0.16070 0.16099 Eigenvalues --- 0.16145 0.16739 0.19880 0.21703 0.22092 Eigenvalues --- 0.22837 0.23004 0.23113 0.23688 0.23823 Eigenvalues --- 0.23925 0.24320 0.24687 0.24907 0.25013 Eigenvalues --- 0.25157 0.25713 0.25869 0.26209 0.26775 Eigenvalues --- 0.28674 0.29211 0.32983 0.33957 0.34741 Eigenvalues --- 0.34906 0.35409 0.35544 0.35776 0.35852 Eigenvalues --- 0.35878 0.35921 0.35957 0.36170 0.36332 Eigenvalues --- 0.36432 0.36534 0.36815 0.38322 0.40810 Eigenvalues --- 0.41182 0.41473 0.42194 0.42569 0.42969 Eigenvalues --- 0.43881 0.45376 0.45714 0.46254 0.46609 Eigenvalues --- 0.46872 0.47162 0.47568 0.47714 0.50109 Eigenvalues --- 0.50229 0.52199 0.52236 0.52564 0.53574 Eigenvalues --- 0.53861 0.54949 0.56144 0.57295 0.58202 Eigenvalues --- 0.60746 0.67278 1.28862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.30160180D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06818063D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 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A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94792 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99363 D34 1.18706 -0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09616 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 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0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00008 -0.00008 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.092169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233363 5.344307 7.762078 2 9 0 -0.192810 7.364480 1.408842 3 9 0 2.988630 10.101256 4.849797 4 8 0 2.753325 5.899694 5.089464 5 1 0 1.810238 5.708265 5.017228 6 7 0 4.879504 6.223236 1.535614 7 7 0 4.822749 8.231676 2.565753 8 7 0 4.702748 7.230429 3.465407 9 7 0 1.899202 7.717133 8.766762 10 7 0 -0.129081 9.168661 15.927178 11 6 0 4.929743 7.575348 1.428886 12 6 0 4.727001 6.045099 2.832372 13 6 0 4.435490 7.514603 4.850570 14 6 0 2.939413 7.292769 5.172215 15 6 0 2.056325 8.057327 4.144995 16 6 0 1.276531 7.346189 3.234065 17 6 0 0.555186 8.056929 2.292444 18 6 0 0.538568 9.448490 2.268198 19 6 0 1.343664 10.156651 3.144547 20 6 0 2.093869 9.443092 4.035546 21 6 0 2.584521 7.821475 6.499730 22 6 0 2.229493 7.105356 7.620685 23 6 0 1.796175 5.502945 9.373474 24 6 0 1.660174 6.848507 9.749190 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084633 6.438176 12.147065 27 6 0 0.722346 6.908532 13.395433 28 6 0 0.550618 8.280955 13.594272 29 6 0 0.744857 9.175777 12.537583 30 6 0 1.106570 8.695423 11.294147 31 6 0 0.175590 8.770778 14.882154 32 1 0 5.055352 8.089328 0.490442 33 1 0 4.634206 5.108364 3.353477 34 1 0 1.258252 6.267553 3.202152 35 1 0 -0.146305 9.934161 1.579253 36 1 0 2.592013 8.895555 6.618912 37 1 0 1.648525 4.628799 9.985849 38 1 0 1.217805 5.374842 12.011991 39 1 0 0.573344 6.221109 14.214714 40 1 0 0.611254 10.235636 12.696382 41 1 0 1.258370 9.376611 10.470373 42 1 0 4.713463 8.545395 5.033821 43 1 0 5.020870 6.851124 5.483610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094436 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801017 4.446988 4.551375 0.965027 0.000000 6 N 6.822274 5.200662 5.440428 4.153933 4.669821 7 N 6.484104 5.219799 3.475080 4.011205 4.631690 8 N 5.302518 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657667 4.713121 4.189885 4.254700 10 N 9.320713 14.630147 11.545485 11.681201 11.608717 11 C 7.235837 5.126931 4.674481 4.576510 5.108182 12 C 5.568782 5.288832 4.852252 3.001833 3.659858 13 C 4.246931 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524942 3.609041 2.354482 2.456260 2.517825 16 C 5.042415 2.343233 3.623847 2.777727 2.479376 17 C 6.331784 1.348976 4.079336 4.160384 3.809964 18 C 7.063948 2.369917 3.618503 5.045656 4.812858 19 C 6.728433 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672458 4.150846 2.852210 2.984230 23 C 1.677169 8.417644 6.559730 4.407526 4.361104 24 C 2.557299 8.559275 6.029032 4.879373 4.869716 25 C 3.983314 9.786904 7.035961 6.335607 6.300965 26 C 4.663073 10.853540 8.384121 7.272155 7.203738 27 C 6.038598 12.030119 9.399863 8.609980 8.533373 28 C 6.743147 12.242440 9.258685 9.102423 9.042735 29 C 6.300894 11.314102 8.061829 8.381000 8.349516 30 C 4.997515 10.058780 6.859166 7.001857 6.986986 31 C 8.165208 13.551514 10.503883 10.525427 10.457907 32 H 8.268945 5.376995 5.227158 5.589708 6.057395 33 H 5.025482 5.672014 5.465882 2.679098 3.332078 34 H 4.753541 2.554367 4.517325 2.435674 1.977876 35 H 8.059584 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189098 7.623824 5.177871 5.087100 38 H 4.369674 10.880040 8.761954 7.110181 7.027720 39 H 6.720190 12.879621 10.420691 9.387535 9.294442 40 H 7.134682 11.674700 8.199931 9.014104 8.994668 41 H 4.954286 9.394996 5.925351 6.578604 6.595310 42 H 4.882749 6.213417 2.330154 3.293170 4.059347 43 H 3.902833 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520263 14.280274 13.505519 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783003 14.311258 13 C 3.585207 2.425809 1.439048 4.670154 12.093902 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259472 3.190220 2.854673 4.636933 12.034571 16 C 4.138499 3.715695 3.435968 5.579969 12.900088 17 C 4.757620 4.279875 4.388760 6.621075 13.697085 18 C 5.457350 4.463561 4.867597 6.861506 13.678151 19 C 5.528344 4.018030 4.466450 6.153793 12.905067 20 C 4.937296 3.327853 3.468023 5.039964 12.100733 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791882 4.837248 1.340468 8.877946 23 C 8.453270 7.934177 6.807174 2.298117 7.752105 24 C 8.844088 7.969743 6.992071 1.332971 6.837549 25 C 10.264090 9.270739 8.353276 2.431061 5.370234 26 C 11.271652 10.439908 9.438729 3.704822 4.818496 27 C 12.585980 11.655298 10.702926 4.843905 3.498978 28 C 12.976313 11.827162 10.997168 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497889 8.738872 2.823649 4.818274 31 C 14.378696 13.174993 12.377801 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319808 33 H 2.146564 3.226629 2.126120 6.602240 14.045386 34 H 3.986575 4.119274 3.586221 5.785930 13.125068 35 H 6.247530 5.344449 5.863536 7.794844 14.368341 36 H 6.181733 4.673865 4.143965 2.545962 9.701688 37 H 9.186290 8.838226 7.655907 3.329687 7.685676 38 H 11.130242 10.506594 9.414464 4.059820 5.615679 39 H 13.390391 12.561771 11.559338 5.803117 3.480517 40 H 12.604763 11.152676 10.534823 4.841857 3.482036 41 H 10.143289 8.746353 8.095640 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937500 43 H 4.000112 3.234048 2.078033 4.612360 11.872703 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983226 3.592291 2.540239 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484909 4.662941 4.679197 3.815961 2.384400 18 C 4.847218 5.426263 5.059107 4.341026 2.785909 19 C 4.739893 5.333787 4.410252 3.854825 2.432271 20 C 4.280810 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424746 22 C 6.771309 5.503601 3.564750 2.556191 3.607860 23 C 8.788093 7.188162 5.609760 4.707550 5.824906 24 C 8.969162 7.608762 5.669440 4.773104 5.746754 25 C 10.325553 9.034237 6.989856 6.140868 7.021112 26 C 11.443662 10.009239 8.100974 7.267673 8.221858 27 C 12.702169 11.329652 9.336457 8.525510 9.416466 28 C 12.948794 11.758390 9.598534 8.809875 9.571102 29 C 11.978223 10.947591 8.687373 7.912676 8.567754 30 C 10.639296 9.577754 7.348179 6.542538 7.240136 31 C 14.318570 13.165937 10.970752 10.203241 10.923953 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599364 6.359577 6.127693 5.422913 3.867443 36 H 5.843313 5.198188 2.903872 2.186902 2.666431 37 H 9.626535 7.915500 6.516604 5.651035 6.785033 38 H 11.429035 9.850335 8.137446 7.309234 8.353949 39 H 13.575330 12.117819 10.211586 9.408162 10.342638 40 H 12.356495 11.480360 9.142514 8.407965 8.942006 41 H 9.923307 9.026042 6.718880 5.936226 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469200 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549831 4.677061 4.973829 4.272006 2.990416 22 C 4.495394 5.665593 6.082650 5.489163 4.282128 23 C 6.431167 7.629146 8.223980 7.788535 6.641299 24 C 6.545359 7.634418 7.998948 7.393599 6.290127 25 C 7.850292 8.852041 9.098696 8.430203 7.405378 26 C 8.961187 10.000711 10.341770 9.743690 8.708893 27 C 10.185875 11.163472 11.414925 10.771117 9.793495 28 C 10.427590 11.304049 11.386099 10.646310 9.751997 29 C 9.496606 10.307797 10.275077 9.463076 8.612545 30 C 8.173998 9.041148 9.075103 8.282957 7.363495 31 C 11.786411 12.615644 12.637363 11.876719 11.035429 32 H 4.728553 4.847655 5.040742 5.009464 4.813608 33 H 4.036842 5.143756 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287604 8.493288 9.166437 8.800767 7.666932 38 H 8.996757 10.104566 10.582886 10.075371 8.996767 39 H 11.060512 12.062797 12.374831 11.774144 10.784648 40 H 9.915994 10.629762 10.458103 9.580199 8.822491 41 H 7.515790 8.313516 8.234012 7.367731 6.489181 42 H 4.060753 5.004499 5.088615 4.185815 2.943584 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788992 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502946 7.732661 9.809173 9.939382 11.272769 33 H 4.632611 5.289582 6.667118 7.264854 8.713831 34 H 3.879135 4.600941 6.241730 6.585041 7.952680 35 H 6.010986 7.081345 9.173809 8.918100 9.959499 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638505 3.393213 40 H 6.936890 6.179001 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049764 5.868280 7.063604 43 H 2.812451 3.524699 5.229463 5.430420 6.752151 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664114 13.857840 12.841120 11.518693 33 H 9.575753 10.926304 11.472354 10.771197 9.400290 34 H 8.948225 10.227465 10.608992 9.791406 8.449731 35 H 11.198918 12.228290 12.148229 11.020631 9.873365 36 H 6.234692 7.305145 7.293879 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291784 4.306134 38 H 1.080120 2.124052 3.375536 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258754 9.408766 9.522632 8.511971 7.226608 43 H 7.750233 9.004307 9.370721 8.570113 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211766 0.000000 33 H 12.891971 4.154575 0.000000 34 H 11.994196 5.009013 3.572629 0.000000 35 H 13.357554 5.625492 7.020646 4.248599 0.000000 36 H 8.610217 6.654036 5.401522 4.512158 5.828829 37 H 6.580222 10.665107 7.289213 6.989734 10.101442 38 H 4.566884 12.443525 9.311963 8.855046 11.466918 39 H 2.665426 14.557963 11.648830 11.033938 13.189371 40 H 2.667060 13.165927 11.391353 10.310417 11.146988 41 H 4.582931 10.755148 8.959041 7.905270 9.018646 42 H 10.845863 4.578994 3.826620 4.525711 6.122096 43 H 10.746834 5.144519 2.779242 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944345 2.472205 42 H 2.671268 7.018272 8.424184 10.335941 8.854370 43 H 3.371640 6.048271 7.698212 9.818837 9.106246 41 42 43 41 H 0.000000 42 H 6.494974 0.000000 43 H 6.738123 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0430045474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0078135164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000071 -0.000039 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3195 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001172 -0.000000225 -0.000000554 2 9 -0.000001771 0.000002787 0.000000633 3 9 0.000000903 -0.000000051 0.000000328 4 8 -0.000001564 0.000000023 -0.000000584 5 1 -0.000001729 0.000000699 -0.000000334 6 7 -0.000002457 -0.000000365 -0.000001193 7 7 -0.000000852 -0.000000630 -0.000000647 8 7 -0.000001311 -0.000000819 -0.000000910 9 7 0.000000653 -0.000000276 0.000000043 10 7 0.000003693 -0.000000756 0.000001076 11 6 -0.000001657 -0.000000320 -0.000000878 12 6 -0.000002131 -0.000000577 -0.000001011 13 6 -0.000000712 -0.000000934 -0.000000617 14 6 -0.000000741 -0.000000019 -0.000000225 15 6 -0.000000501 0.000000742 0.000000141 16 6 -0.000001277 0.000001471 0.000000142 17 6 -0.000001110 0.000002174 0.000000597 18 6 -0.000000212 0.000002094 0.000000969 19 6 0.000000488 0.000001295 0.000000910 20 6 0.000000307 0.000000852 0.000000444 21 6 0.000000037 -0.000000238 -0.000000169 22 6 -0.000000037 -0.000000180 -0.000000106 23 6 -0.000000541 -0.000000361 -0.000000424 24 6 0.000000307 -0.000000406 0.000000073 25 6 0.000001112 -0.000000435 0.000000199 26 6 0.000000866 -0.000000601 0.000000009 27 6 0.000001532 -0.000000617 0.000000299 28 6 0.000002451 -0.000000648 0.000000606 29 6 0.000002631 -0.000000477 0.000000842 30 6 0.000002003 -0.000000448 0.000000567 31 6 0.000003079 -0.000000696 0.000000886 32 1 -0.000001603 -0.000000241 -0.000000762 33 1 -0.000002617 -0.000000671 -0.000001327 34 1 -0.000001937 0.000001456 -0.000000030 35 1 -0.000000156 0.000002720 0.000001247 36 1 0.000000719 -0.000000171 0.000000197 37 1 -0.000000912 -0.000000442 -0.000000536 38 1 0.000000178 -0.000000665 -0.000000267 39 1 0.000001347 -0.000000782 0.000000150 40 1 0.000003361 -0.000000446 0.000001101 41 1 0.000002156 -0.000000292 0.000000691 42 1 0.000000040 -0.000001110 -0.000000538 43 1 -0.000000863 -0.000001413 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000029 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 82 DE= 4.55D-13 DEPred=-1.09D-11 R=-4.16D-02 Trust test=-4.16D-02 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00093 0.00352 0.00518 0.00611 0.00992 Eigenvalues --- 0.01171 0.01351 0.01515 0.01622 0.01840 Eigenvalues --- 0.01859 0.01875 0.01960 0.02076 0.02119 Eigenvalues --- 0.02124 0.02153 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02230 0.02254 0.02258 0.02281 Eigenvalues --- 0.02293 0.02376 0.02482 0.02487 0.02505 Eigenvalues --- 0.02717 0.03610 0.04654 0.05111 0.05485 Eigenvalues --- 0.05579 0.06442 0.06512 0.07260 0.07399 Eigenvalues --- 0.07956 0.08351 0.09133 0.11971 0.12745 Eigenvalues --- 0.14359 0.15746 0.15885 0.15953 0.15980 Eigenvalues --- 0.16003 0.16004 0.16014 0.16068 0.16096 Eigenvalues --- 0.16144 0.16731 0.19910 0.21649 0.22082 Eigenvalues --- 0.22838 0.23004 0.23105 0.23688 0.23820 Eigenvalues --- 0.23908 0.24299 0.24687 0.24900 0.25012 Eigenvalues --- 0.25157 0.25709 0.25867 0.26202 0.26783 Eigenvalues --- 0.28670 0.29209 0.32973 0.33908 0.34732 Eigenvalues --- 0.34908 0.35410 0.35543 0.35775 0.35853 Eigenvalues --- 0.35878 0.35921 0.35957 0.36166 0.36333 Eigenvalues --- 0.36431 0.36533 0.36812 0.38313 0.40803 Eigenvalues --- 0.41165 0.41484 0.42068 0.42566 0.42969 Eigenvalues --- 0.43857 0.45364 0.45689 0.46253 0.46600 Eigenvalues --- 0.46868 0.47162 0.47569 0.47708 0.50101 Eigenvalues --- 0.50228 0.52107 0.52228 0.52563 0.53563 Eigenvalues --- 0.53894 0.54923 0.56129 0.57302 0.58194 Eigenvalues --- 0.60743 0.67203 1.28863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.54133983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45365 0.54635 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 0.00000 2.53312 R14 2.51895 0.00000 -0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 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-0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.152514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233346 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292432 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217886 5.374848 12.012010 39 1 0 0.573431 6.221113 14.214736 40 1 0 0.611181 10.235627 12.696368 41 1 0 1.258290 9.376605 10.470356 42 1 0 4.713460 8.545385 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417657 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420688 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279877 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612353 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021118 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117802 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431176 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307799 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728557 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996785 10.104602 10.582921 10.075393 8.996779 39 H 11.060538 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004497 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750207 9.004283 9.370710 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855075 11.466959 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905256 9.018629 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048262 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427409637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075499360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000039 0.000022 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 3233 1775. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000244 -0.000000556 2 9 -0.000001783 0.000002788 0.000000651 3 9 0.000000963 0.000000007 0.000000381 4 8 -0.000001590 0.000000079 -0.000000584 5 1 -0.000001734 0.000000671 -0.000000350 6 7 -0.000002453 -0.000000376 -0.000001146 7 7 -0.000000903 -0.000000606 -0.000000633 8 7 -0.000001251 -0.000000734 -0.000000845 9 7 0.000000637 -0.000000278 0.000000097 10 7 0.000003673 -0.000000760 0.000001066 11 6 -0.000001647 -0.000000394 -0.000000833 12 6 -0.000002174 -0.000000593 -0.000001137 13 6 -0.000000661 -0.000000912 -0.000000707 14 6 -0.000000702 -0.000000041 -0.000000309 15 6 -0.000000532 0.000000696 0.000000156 16 6 -0.000001242 0.000001439 0.000000215 17 6 -0.000001089 0.000002119 0.000000593 18 6 -0.000000238 0.000002126 0.000000937 19 6 0.000000442 0.000001444 0.000000841 20 6 0.000000272 0.000000710 0.000000458 21 6 0.000000020 -0.000000162 -0.000000072 22 6 -0.000000091 -0.000000221 -0.000000126 23 6 -0.000000550 -0.000000379 -0.000000406 24 6 0.000000394 -0.000000374 -0.000000036 25 6 0.000001082 -0.000000455 0.000000203 26 6 0.000000847 -0.000000606 0.000000058 27 6 0.000001509 -0.000000657 0.000000271 28 6 0.000002424 -0.000000618 0.000000664 29 6 0.000002669 -0.000000491 0.000000822 30 6 0.000002000 -0.000000394 0.000000584 31 6 0.000003125 -0.000000706 0.000000855 32 1 -0.000001611 -0.000000239 -0.000000744 33 1 -0.000002598 -0.000000673 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002715 0.000001264 36 1 0.000000722 -0.000000197 0.000000189 37 1 -0.000000913 -0.000000426 -0.000000559 38 1 0.000000152 -0.000000650 -0.000000256 39 1 0.000001335 -0.000000780 0.000000139 40 1 0.000003373 -0.000000438 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001127 -0.000000530 43 1 -0.000000883 -0.000001425 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000008 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 83 DE= -2.36D-11 DEPred=-1.15D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00090 0.00327 0.00513 0.00615 0.01003 Eigenvalues --- 0.01170 0.01351 0.01522 0.01621 0.01840 Eigenvalues --- 0.01863 0.01877 0.01955 0.02079 0.02118 Eigenvalues --- 0.02124 0.02160 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02229 0.02254 0.02258 0.02284 Eigenvalues --- 0.02293 0.02374 0.02482 0.02489 0.02505 Eigenvalues --- 0.02719 0.03614 0.04663 0.05116 0.05489 Eigenvalues --- 0.05579 0.06437 0.06528 0.07261 0.07432 Eigenvalues --- 0.07958 0.08355 0.09142 0.12026 0.12759 Eigenvalues --- 0.14482 0.15750 0.15897 0.15953 0.15984 Eigenvalues --- 0.16003 0.16004 0.16014 0.16070 0.16099 Eigenvalues --- 0.16145 0.16744 0.19876 0.21696 0.22091 Eigenvalues --- 0.22838 0.23003 0.23115 0.23691 0.23819 Eigenvalues --- 0.23930 0.24323 0.24692 0.24905 0.25012 Eigenvalues --- 0.25162 0.25713 0.25870 0.26212 0.26786 Eigenvalues --- 0.28679 0.29226 0.32984 0.33963 0.34740 Eigenvalues --- 0.34905 0.35409 0.35545 0.35776 0.35853 Eigenvalues --- 0.35878 0.35922 0.35957 0.36170 0.36333 Eigenvalues --- 0.36433 0.36538 0.36823 0.38330 0.40817 Eigenvalues --- 0.41191 0.41471 0.42212 0.42575 0.42969 Eigenvalues --- 0.43884 0.45373 0.45725 0.46254 0.46591 Eigenvalues --- 0.46871 0.47166 0.47568 0.47708 0.50123 Eigenvalues --- 0.50237 0.52199 0.52245 0.52565 0.53572 Eigenvalues --- 0.53857 0.54952 0.56155 0.57311 0.58216 Eigenvalues --- 0.60757 0.67300 1.28861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.40628040D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03412754D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 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0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08829 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.761545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192807 7.364485 1.408836 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810232 5.708266 5.017227 6 7 0 4.879506 6.223233 1.535617 7 7 0 4.822752 8.231673 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899199 7.717133 8.766762 10 7 0 -0.129076 9.168660 15.927181 11 6 0 4.929748 7.575345 1.428888 12 6 0 4.726999 6.045096 2.832374 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939409 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234062 17 6 0 0.555188 8.056933 2.292440 18 6 0 0.538572 9.448494 2.268194 19 6 0 1.343667 10.156654 3.144545 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584517 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620684 23 6 0 1.796171 5.502945 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084646 6.438177 12.147068 27 6 0 0.722360 6.908533 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744846 9.175776 12.537582 30 6 0 1.106558 8.695422 11.294145 31 6 0 0.175594 8.770776 14.882156 32 1 0 5.055360 8.089325 0.490444 33 1 0 4.634200 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202148 35 1 0 -0.146300 9.934166 1.579249 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217827 5.374844 12.011996 39 1 0 0.573369 6.221110 14.214720 40 1 0 0.611235 10.235633 12.696379 41 1 0 1.258348 9.376610 10.470369 42 1 0 4.713461 8.545392 5.033823 43 1 0 5.020866 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153934 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631692 8 N 5.302516 5.311677 3.618894 2.865077 3.618253 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320712 14.630155 11.545486 11.681201 11.608718 11 C 7.235836 5.126932 4.674482 4.576511 5.108184 12 C 5.568780 5.288831 4.852252 3.001833 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559280 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853551 8.384120 7.272155 7.203741 27 C 6.038597 12.030130 9.399862 8.609980 8.533376 28 C 6.743146 12.242446 9.258686 9.102423 9.042736 29 C 6.300894 11.314104 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859168 7.001857 6.986985 31 C 8.165207 13.551521 10.503883 10.525428 10.457908 32 H 8.268945 5.376997 5.227160 5.589709 6.057397 33 H 5.025480 5.672013 5.465882 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177871 5.087101 38 H 4.369674 10.880053 8.761952 7.110181 7.027724 39 H 6.720190 12.879635 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394992 5.925353 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636935 12.034573 16 C 4.138499 3.715696 3.435968 5.579971 12.900092 17 C 4.757621 4.279876 4.388760 6.621078 13.697091 18 C 5.457351 4.463563 4.867597 6.861508 13.678157 19 C 5.528346 4.018032 4.466450 6.153795 12.905072 20 C 4.937298 3.327855 3.468024 5.039965 12.100735 21 C 5.697698 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986575 4.119275 3.586221 5.785933 13.125073 35 H 6.247531 5.344451 5.863536 7.794847 14.368349 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506589 9.414457 4.059820 5.615680 39 H 13.390387 12.561767 11.559333 5.803117 3.480517 40 H 12.604765 11.152680 10.534826 4.841858 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847221 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564748 2.556191 3.607861 23 C 8.788093 7.188160 5.609758 4.707550 5.824908 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009235 8.100969 7.267672 8.221862 27 C 12.702167 11.329649 9.336453 8.525510 9.416469 28 C 12.948794 11.758388 9.598532 8.809875 9.571105 29 C 11.978224 10.947591 8.687374 7.912677 8.567756 30 C 10.639297 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281899 3.495487 3.790416 2.785412 2.174664 35 H 5.599366 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850329 8.137438 7.309233 8.353953 39 H 13.575327 12.117814 10.211579 9.408161 10.342642 40 H 12.356498 11.480362 9.142517 8.407966 8.942007 41 H 9.923311 9.026045 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788537 6.641300 24 C 6.545362 7.634422 7.998951 7.393602 6.290128 25 C 7.850296 8.852046 9.098700 8.430206 7.405380 26 C 8.961194 10.000720 10.341778 9.743695 8.708896 27 C 10.185882 11.163481 11.414934 10.771123 9.793498 28 C 10.427594 11.304055 11.386105 10.646314 9.751999 29 C 9.496607 10.307799 10.275079 9.463078 8.612546 30 C 8.173999 9.041149 9.075104 8.282958 7.363496 31 C 11.786416 12.615649 12.637369 11.876723 11.035432 32 H 4.728555 4.847658 5.040745 5.009468 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166440 8.800769 7.666934 38 H 8.996765 10.104576 10.582896 10.075377 8.996771 39 H 11.060520 12.062808 12.374841 11.774151 10.784651 40 H 9.915994 10.629761 10.458102 9.580200 8.822492 41 H 7.515788 8.313513 8.234009 7.367729 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632610 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585044 7.952684 35 H 6.010986 7.081347 9.173812 8.918103 9.959504 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430417 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518695 33 H 9.575748 10.926299 11.472351 10.771197 9.400289 34 H 8.948232 10.227471 10.608996 9.791407 8.449731 35 H 11.198927 12.228300 12.148236 11.020633 9.873366 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522630 8.511973 7.226610 43 H 7.750225 9.004299 9.370717 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994200 5.009014 3.572627 0.000000 35 H 13.357561 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989737 10.101446 38 H 4.566884 12.443521 9.311956 8.855054 11.466930 39 H 2.665426 14.557961 11.648824 11.033946 13.189383 40 H 2.667060 13.165931 11.391354 10.310417 11.146987 41 H 4.582931 10.755152 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746830 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104118 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424176 10.335933 8.854374 43 H 3.371640 6.048268 7.698200 9.818827 9.106248 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428878622 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076968333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000028 -0.000016 0.000009 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2330 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2141 409. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001146 -0.000000240 -0.000000575 2 9 -0.000001780 0.000002789 0.000000644 3 9 0.000000907 -0.000000042 0.000000332 4 8 -0.000001581 0.000000056 -0.000000585 5 1 -0.000001728 0.000000689 -0.000000344 6 7 -0.000002453 -0.000000383 -0.000001156 7 7 -0.000000882 -0.000000598 -0.000000645 8 7 -0.000001271 -0.000000771 -0.000000870 9 7 0.000000637 -0.000000284 0.000000097 10 7 0.000003681 -0.000000756 0.000001077 11 6 -0.000001652 -0.000000361 -0.000000844 12 6 -0.000002162 -0.000000602 -0.000001096 13 6 -0.000000676 -0.000000910 -0.000000664 14 6 -0.000000723 -0.000000070 -0.000000261 15 6 -0.000000528 0.000000781 0.000000133 16 6 -0.000001267 0.000001445 0.000000177 17 6 -0.000001097 0.000002124 0.000000598 18 6 -0.000000227 0.000002122 0.000000945 19 6 0.000000492 0.000001344 0.000000906 20 6 0.000000309 0.000000800 0.000000468 21 6 0.000000030 -0.000000191 -0.000000105 22 6 -0.000000064 -0.000000197 -0.000000138 23 6 -0.000000552 -0.000000363 -0.000000389 24 6 0.000000360 -0.000000383 0.000000011 25 6 0.000001095 -0.000000456 0.000000196 26 6 0.000000858 -0.000000598 0.000000031 27 6 0.000001529 -0.000000657 0.000000273 28 6 0.000002436 -0.000000622 0.000000633 29 6 0.000002649 -0.000000483 0.000000819 30 6 0.000001995 -0.000000423 0.000000581 31 6 0.000003102 -0.000000698 0.000000875 32 1 -0.000001607 -0.000000240 -0.000000750 33 1 -0.000002606 -0.000000669 -0.000001336 34 1 -0.000001931 0.000001452 -0.000000044 35 1 -0.000000151 0.000002723 0.000001248 36 1 0.000000723 -0.000000186 0.000000191 37 1 -0.000000914 -0.000000429 -0.000000553 38 1 0.000000167 -0.000000651 -0.000000256 39 1 0.000001343 -0.000000783 0.000000149 40 1 0.000003365 -0.000000442 0.000001102 41 1 0.000002164 -0.000000297 0.000000696 42 1 0.000000032 -0.000001119 -0.000000534 43 1 -0.000000877 -0.000001421 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001155 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 0.000000015 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 84 DE= -2.27D-11 DEPred=-1.76D-12 R= 1.29D+01 Trust test= 1.29D+01 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00091 0.00346 0.00518 0.00612 0.00996 Eigenvalues --- 0.01171 0.01351 0.01518 0.01622 0.01840 Eigenvalues --- 0.01862 0.01875 0.01959 0.02078 0.02119 Eigenvalues --- 0.02124 0.02157 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02230 0.02254 0.02258 0.02284 Eigenvalues --- 0.02293 0.02376 0.02482 0.02487 0.02505 Eigenvalues --- 0.02719 0.03611 0.04657 0.05110 0.05486 Eigenvalues --- 0.05579 0.06442 0.06514 0.07261 0.07409 Eigenvalues --- 0.07956 0.08351 0.09137 0.11975 0.12748 Eigenvalues --- 0.14388 0.15746 0.15888 0.15954 0.15980 Eigenvalues --- 0.16003 0.16004 0.16014 0.16069 0.16097 Eigenvalues --- 0.16145 0.16736 0.19912 0.21665 0.22085 Eigenvalues --- 0.22837 0.23003 0.23105 0.23690 0.23822 Eigenvalues --- 0.23917 0.24304 0.24693 0.24902 0.25011 Eigenvalues --- 0.25163 0.25711 0.25868 0.26206 0.26792 Eigenvalues --- 0.28675 0.29231 0.32981 0.33910 0.34735 Eigenvalues --- 0.34908 0.35411 0.35544 0.35775 0.35854 Eigenvalues --- 0.35879 0.35922 0.35958 0.36168 0.36333 Eigenvalues --- 0.36432 0.36536 0.36816 0.38326 0.40819 Eigenvalues --- 0.41170 0.41481 0.42106 0.42567 0.42969 Eigenvalues --- 0.43868 0.45366 0.45703 0.46254 0.46584 Eigenvalues --- 0.46874 0.47166 0.47567 0.47706 0.50111 Eigenvalues --- 0.50238 0.52130 0.52228 0.52563 0.53559 Eigenvalues --- 0.53893 0.54929 0.56137 0.57317 0.58201 Eigenvalues --- 0.60753 0.67208 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.70051554D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.07285942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 -0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.340519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233337 5.344308 7.762073 2 9 0 -0.192796 7.364508 1.408818 3 9 0 2.988639 10.101256 4.849801 4 8 0 2.753302 5.899695 5.089460 5 1 0 1.810213 5.708273 5.017221 6 7 0 4.879505 6.223221 1.535624 7 7 0 4.822763 8.231661 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929759 7.575333 1.428896 12 6 0 4.726990 6.045085 2.832380 13 6 0 4.435480 7.514591 4.850577 14 6 0 2.939400 7.292769 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346204 3.234052 17 6 0 0.555199 8.056950 2.292427 18 6 0 0.538592 9.448512 2.268183 19 6 0 1.343686 10.156665 3.144539 20 6 0 2.093879 9.443100 4.035543 21 6 0 2.584507 7.821475 6.499729 22 6 0 2.229477 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373471 24 6 0 1.660163 6.848508 9.749190 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084701 6.438180 12.147083 27 6 0 0.722421 6.908535 13.395453 28 6 0 0.550627 8.280951 13.594278 29 6 0 0.744796 9.175770 12.537573 30 6 0 1.106504 8.695417 11.294134 31 6 0 0.175607 8.770772 14.882163 32 1 0 5.055381 8.089312 0.490453 33 1 0 4.634181 5.108350 3.353485 34 1 0 1.258245 6.267568 3.202138 35 1 0 -0.146272 9.934189 1.579233 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648499 4.628801 9.985846 38 1 0 1.217928 5.374851 12.012020 39 1 0 0.573475 6.221115 14.214747 40 1 0 0.611143 10.235623 12.696361 41 1 0 1.258249 9.376602 10.470347 42 1 0 4.713460 8.545381 5.033829 43 1 0 5.020852 6.851108 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200659 5.440432 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618896 2.865076 3.618253 9 N 2.598338 7.657681 4.713121 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681201 11.608721 11 C 7.235834 5.126931 4.674487 4.576512 5.108185 12 C 5.568775 5.288828 4.852255 3.001831 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160384 3.809967 18 C 7.063957 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389683 2.694992 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029032 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300969 26 C 4.663071 10.853590 8.384117 7.272155 7.203753 27 C 6.038596 12.030168 9.399860 8.609980 8.533387 28 C 6.743145 12.242466 9.258687 9.102422 9.042740 29 C 6.300893 11.314103 8.061835 8.380999 8.349511 30 C 4.997514 10.058776 6.859172 7.001856 6.986979 31 C 8.165206 13.551543 10.503885 10.525427 10.457911 32 H 8.268944 5.376996 5.227166 5.589710 6.057400 33 H 5.025473 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435674 1.977879 35 H 8.059594 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189116 7.623824 5.177872 5.087106 38 H 4.369673 10.880108 8.761946 7.110181 7.027744 39 H 6.720189 12.879687 10.420687 9.387535 9.294461 40 H 7.134681 11.674684 8.199941 9.014103 8.994657 41 H 4.954285 9.394965 5.925361 6.578603 6.595292 42 H 4.882744 6.213414 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435966 5.579979 12.900106 17 C 4.757619 4.279876 4.388758 6.621087 13.697110 18 C 5.457351 4.463564 4.867596 6.861518 13.678177 19 C 5.528346 4.018034 4.466450 6.153802 12.905087 20 C 4.937299 3.327858 3.468025 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453264 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500453 30 C 10.750620 9.497901 8.738880 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986572 4.119274 3.586218 5.785939 13.125085 35 H 6.247530 5.344451 5.863535 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685671 38 H 11.130218 10.506567 9.414431 4.059817 5.615680 39 H 13.390372 12.561750 11.559312 5.803115 3.480517 40 H 12.604774 11.152695 10.534839 4.841860 3.482035 41 H 10.143303 8.746376 8.095662 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937493 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609752 4.707550 5.824912 24 C 8.969159 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443650 10.009219 8.100949 7.267670 8.221874 27 C 12.702158 11.329635 9.336435 8.525508 9.416481 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639305 9.577759 7.348188 6.542541 7.240137 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599366 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516597 5.651035 6.785040 38 H 11.429012 9.850305 8.137407 7.309228 8.353969 39 H 13.575313 12.117795 10.211555 9.408158 10.342658 40 H 12.356511 11.480371 9.142532 8.407970 8.942004 41 H 9.923326 9.026057 6.718906 5.936231 6.510572 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998963 7.393610 6.290133 25 C 7.850306 8.852060 9.098714 8.430216 7.405386 26 C 8.961217 10.000751 10.341809 9.743716 8.708907 27 C 10.185905 11.163512 11.414965 10.771145 9.793510 28 C 10.427606 11.304072 11.386123 10.646328 9.752007 29 C 9.496607 10.307799 10.275081 9.463081 8.612550 30 C 8.173996 9.041145 9.075102 8.282959 7.363497 31 C 11.786429 12.615668 12.637388 11.876738 11.035441 32 H 4.728556 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287616 8.493303 9.166451 8.800777 7.666938 38 H 8.996798 10.104620 10.582938 10.075405 8.996784 39 H 11.060550 12.062849 12.374882 11.774179 10.784666 40 H 9.915986 10.629750 10.458093 9.580196 8.822492 41 H 7.515771 8.313491 8.233990 7.367718 6.489177 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600948 6.241742 6.585053 7.952694 35 H 6.010989 7.081355 9.173825 8.918118 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868272 7.063596 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664107 13.857841 12.841131 11.518703 33 H 9.575731 10.926283 11.472343 10.771197 9.400291 34 H 8.948255 10.227494 10.609007 9.791405 8.449727 35 H 11.198965 12.228338 12.148258 11.020636 9.873363 36 H 6.234688 7.305143 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258726 9.408741 9.522625 8.511983 7.226622 43 H 7.750195 9.004271 9.370706 8.570120 7.244700 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009014 3.572622 0.000000 35 H 13.357585 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665105 7.289203 6.989746 10.101459 38 H 4.566884 12.443506 9.311930 8.855089 11.466980 39 H 2.665426 14.557949 11.648803 11.033976 13.189434 40 H 2.667060 13.165944 11.391361 10.310406 11.146976 41 H 4.582931 10.755167 8.959053 7.905249 9.018619 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424141 10.335905 8.854395 43 H 3.371639 6.048260 7.698153 9.818789 9.106267 41 42 43 41 H 0.000000 42 H 6.495009 0.000000 43 H 6.738156 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426619162 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074708885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000048 0.000027 -0.000015 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2472 2412. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000252 -0.000000551 2 9 -0.000001788 0.000002784 0.000000646 3 9 0.000000952 -0.000000006 0.000000376 4 8 -0.000001591 0.000000086 -0.000000589 5 1 -0.000001734 0.000000667 -0.000000345 6 7 -0.000002453 -0.000000379 -0.000001150 7 7 -0.000000908 -0.000000589 -0.000000637 8 7 -0.000001251 -0.000000729 -0.000000852 9 7 0.000000630 -0.000000292 0.000000116 10 7 0.000003674 -0.000000762 0.000001055 11 6 -0.000001645 -0.000000407 -0.000000818 12 6 -0.000002173 -0.000000596 -0.000001147 13 6 -0.000000668 -0.000000905 -0.000000702 14 6 -0.000000693 -0.000000056 -0.000000328 15 6 -0.000000524 0.000000697 0.000000177 16 6 -0.000001235 0.000001435 0.000000220 17 6 -0.000001091 0.000002106 0.000000592 18 6 -0.000000251 0.000002107 0.000000925 19 6 0.000000449 0.000001507 0.000000843 20 6 0.000000289 0.000000691 0.000000481 21 6 0.000000020 -0.000000135 -0.000000069 22 6 -0.000000108 -0.000000232 -0.000000120 23 6 -0.000000538 -0.000000370 -0.000000416 24 6 0.000000410 -0.000000362 -0.000000034 25 6 0.000001075 -0.000000459 0.000000191 26 6 0.000000850 -0.000000595 0.000000043 27 6 0.000001508 -0.000000692 0.000000260 28 6 0.000002429 -0.000000618 0.000000648 29 6 0.000002681 -0.000000476 0.000000797 30 6 0.000002001 -0.000000407 0.000000579 31 6 0.000003113 -0.000000690 0.000000912 32 1 -0.000001612 -0.000000240 -0.000000741 33 1 -0.000002598 -0.000000672 -0.000001339 34 1 -0.000001929 0.000001456 -0.000000053 35 1 -0.000000144 0.000002719 0.000001260 36 1 0.000000719 -0.000000198 0.000000188 37 1 -0.000000911 -0.000000423 -0.000000575 38 1 0.000000141 -0.000000642 -0.000000245 39 1 0.000001333 -0.000000783 0.000000146 40 1 0.000003373 -0.000000432 0.000001107 41 1 0.000002179 -0.000000300 0.000000710 42 1 0.000000035 -0.000001127 -0.000000530 43 1 -0.000000882 -0.000001429 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000013 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 85 DE= 2.73D-12 DEPred=-5.34D-12 R=-5.11D-01 Trust test=-5.11D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00331 0.00514 0.00615 0.01001 Eigenvalues --- 0.01171 0.01351 0.01521 0.01621 0.01840 Eigenvalues --- 0.01864 0.01876 0.01955 0.02079 0.02118 Eigenvalues --- 0.02124 0.02159 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02258 0.02285 Eigenvalues --- 0.02293 0.02375 0.02482 0.02489 0.02505 Eigenvalues --- 0.02721 0.03614 0.04663 0.05114 0.05489 Eigenvalues --- 0.05579 0.06436 0.06521 0.07262 0.07428 Eigenvalues --- 0.07958 0.08354 0.09141 0.12024 0.12759 Eigenvalues --- 0.14463 0.15748 0.15895 0.15953 0.15983 Eigenvalues --- 0.16003 0.16004 0.16014 0.16070 0.16099 Eigenvalues --- 0.16146 0.16745 0.19887 0.21686 0.22090 Eigenvalues --- 0.22834 0.23004 0.23114 0.23689 0.23823 Eigenvalues --- 0.23927 0.24318 0.24694 0.24907 0.25012 Eigenvalues --- 0.25162 0.25716 0.25870 0.26215 0.26795 Eigenvalues --- 0.28682 0.29244 0.32983 0.33965 0.34742 Eigenvalues --- 0.34906 0.35410 0.35545 0.35776 0.35854 Eigenvalues --- 0.35879 0.35922 0.35958 0.36170 0.36334 Eigenvalues --- 0.36434 0.36541 0.36820 0.38324 0.40828 Eigenvalues --- 0.41180 0.41472 0.42191 0.42575 0.42969 Eigenvalues --- 0.43878 0.45369 0.45721 0.46255 0.46575 Eigenvalues --- 0.46873 0.47167 0.47565 0.47705 0.50123 Eigenvalues --- 0.50251 0.52198 0.52232 0.52567 0.53564 Eigenvalues --- 0.53871 0.54943 0.56158 0.57325 0.58229 Eigenvalues --- 0.60763 0.67280 1.28861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.10670912D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00772210D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 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2.01414 -0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 -0.00000 0.00000 -0.00005 -0.00005 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.463497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344307 7.762077 2 9 0 -0.192808 7.364484 1.408837 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753321 5.899694 5.089463 5 1 0 1.810233 5.708266 5.017227 6 7 0 4.879505 6.223234 1.535616 7 7 0 4.822751 8.231673 2.565755 8 7 0 4.702747 7.230427 3.465408 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129077 9.168660 15.927180 11 6 0 4.929747 7.575346 1.428888 12 6 0 4.726999 6.045097 2.832374 13 6 0 4.435488 7.514601 4.850571 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234063 17 6 0 0.555188 8.056932 2.292441 18 6 0 0.538572 9.448494 2.268195 19 6 0 1.343667 10.156654 3.144546 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584518 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796172 5.502945 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084644 6.438177 12.147068 27 6 0 0.722358 6.908533 13.395436 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744848 9.175776 12.537582 30 6 0 1.106560 8.695422 11.294145 31 6 0 0.175593 8.770777 14.882156 32 1 0 5.055358 8.089326 0.490444 33 1 0 4.634201 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202149 35 1 0 -0.146300 9.934165 1.579250 36 1 0 2.592011 8.895555 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217824 5.374843 12.011995 39 1 0 0.573365 6.221110 14.214719 40 1 0 0.611238 10.235634 12.696379 41 1 0 1.258351 9.376610 10.470369 42 1 0 4.713462 8.545393 5.033823 43 1 0 5.020867 6.851121 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153933 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631691 8 N 5.302517 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657670 4.713121 4.189885 4.254700 10 N 9.320713 14.630153 11.545485 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417647 6.559730 4.407526 4.361104 24 C 2.557299 8.559279 6.029032 4.879373 4.869717 25 C 3.983313 9.786909 7.035961 6.335607 6.300965 26 C 4.663072 10.853549 8.384120 7.272155 7.203741 27 C 6.038598 12.030127 9.399862 8.609980 8.533375 28 C 6.743147 12.242445 9.258685 9.102423 9.042736 29 C 6.300894 11.314103 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859167 7.001857 6.986985 31 C 8.165207 13.551519 10.503883 10.525427 10.457907 32 H 8.268945 5.376996 5.227159 5.589708 6.057396 33 H 5.025480 5.672013 5.465882 2.679097 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189101 7.623824 5.177871 5.087101 38 H 4.369674 10.880051 8.761952 7.110181 7.027724 39 H 6.720190 12.879632 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394992 5.925353 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902831 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715695 3.435968 5.579971 12.900091 17 C 4.757621 4.279875 4.388760 6.621077 13.697090 18 C 5.457351 4.463562 4.867597 6.861508 13.678155 19 C 5.528345 4.018031 4.466450 6.153795 12.905071 20 C 4.937297 3.327854 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807173 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353275 2.431061 5.370234 26 C 11.271649 10.439906 9.438726 3.704821 4.818496 27 C 12.585978 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602239 14.045384 34 H 3.986574 4.119274 3.586221 5.785932 13.125072 35 H 6.247530 5.344450 5.863536 7.794847 14.368347 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130238 10.506590 9.414459 4.059820 5.615680 39 H 13.390388 12.561768 11.559334 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841857 3.482036 41 H 10.143291 8.746356 8.095643 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937499 43 H 4.000112 3.234047 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188161 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443660 10.009235 8.100970 7.267672 8.221861 27 C 12.702167 11.329649 9.336454 8.525510 9.416468 28 C 12.948794 11.758388 9.598533 8.809875 9.571104 29 C 11.978224 10.947591 8.687374 7.912676 8.567755 30 C 10.639297 9.577754 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281898 3.495488 3.790416 2.785412 2.174664 35 H 5.599365 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850330 8.137439 7.309233 8.353952 39 H 13.575327 12.117815 10.211580 9.408161 10.342641 40 H 12.356497 11.480361 9.142517 8.407966 8.942006 41 H 9.923310 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431169 7.629148 8.223982 7.788536 6.641300 24 C 6.545361 7.634421 7.998951 7.393601 6.290128 25 C 7.850295 8.852045 9.098699 8.430205 7.405379 26 C 8.961193 10.000718 10.341776 9.743694 8.708895 27 C 10.185880 11.163479 11.414932 10.771122 9.793498 28 C 10.427593 11.304054 11.386103 10.646313 9.751998 29 C 9.496607 10.307798 10.275078 9.463078 8.612546 30 C 8.173998 9.041148 9.075104 8.282958 7.363496 31 C 11.786415 12.615648 12.637367 11.876722 11.035432 32 H 4.728555 4.847657 5.040744 5.009467 4.813610 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287606 8.493291 9.166440 8.800769 7.666933 38 H 8.996764 10.104574 10.582895 10.075376 8.996770 39 H 11.060518 12.062806 12.374840 11.774150 10.784651 40 H 9.915994 10.629761 10.458102 9.580199 8.822492 41 H 7.515788 8.313513 8.234010 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632611 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049763 5.868278 7.063602 43 H 2.812450 3.524698 5.229460 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424563 13.664113 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472352 10.771197 9.400289 34 H 8.948230 10.227470 10.608995 9.791407 8.449731 35 H 11.198926 12.228298 12.148234 11.020633 9.873365 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408762 9.522631 8.511973 7.226610 43 H 7.750227 9.004300 9.370718 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891969 4.154575 0.000000 34 H 11.994199 5.009014 3.572628 0.000000 35 H 13.357559 5.625494 7.020646 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289211 6.989736 10.101445 38 H 4.566884 12.443522 9.311958 8.855053 11.466928 39 H 2.665426 14.557961 11.648826 11.033944 13.189381 40 H 2.667060 13.165930 11.391354 10.310416 11.146987 41 H 4.582931 10.755151 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746830 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424177 10.335935 8.854373 43 H 3.371640 6.048269 7.698202 9.818829 9.106248 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429238004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077327706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000050 -0.000028 0.000015 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001156 -0.000000235 -0.000000562 2 9 -0.000001776 0.000002789 0.000000641 3 9 0.000000911 -0.000000040 0.000000335 4 8 -0.000001575 0.000000042 -0.000000583 5 1 -0.000001728 0.000000692 -0.000000341 6 7 -0.000002455 -0.000000374 -0.000001170 7 7 -0.000000871 -0.000000616 -0.000000646 8 7 -0.000001288 -0.000000790 -0.000000884 9 7 0.000000646 -0.000000278 0.000000070 10 7 0.000003685 -0.000000757 0.000001076 11 6 -0.000001653 -0.000000343 -0.000000860 12 6 -0.000002149 -0.000000589 -0.000001062 13 6 -0.000000691 -0.000000924 -0.000000648 14 6 -0.000000725 -0.000000040 -0.000000253 15 6 -0.000000519 0.000000751 0.000000136 16 6 -0.000001269 0.000001458 0.000000166 17 6 -0.000001102 0.000002148 0.000000597 18 6 -0.000000219 0.000002111 0.000000957 19 6 0.000000483 0.000001325 0.000000899 20 6 0.000000304 0.000000818 0.000000454 21 6 0.000000031 -0.000000210 -0.000000128 22 6 -0.000000054 -0.000000190 -0.000000123 23 6 -0.000000550 -0.000000362 -0.000000406 24 6 0.000000339 -0.000000397 0.000000035 25 6 0.000001103 -0.000000447 0.000000200 26 6 0.000000862 -0.000000599 0.000000024 27 6 0.000001529 -0.000000636 0.000000287 28 6 0.000002441 -0.000000634 0.000000624 29 6 0.000002641 -0.000000481 0.000000831 30 6 0.000001998 -0.000000430 0.000000576 31 6 0.000003096 -0.000000699 0.000000873 32 1 -0.000001605 -0.000000240 -0.000000755 33 1 -0.000002610 -0.000000670 -0.000001332 34 1 -0.000001933 0.000001456 -0.000000037 35 1 -0.000000151 0.000002720 0.000001250 36 1 0.000000721 -0.000000180 0.000000193 37 1 -0.000000912 -0.000000436 -0.000000544 38 1 0.000000171 -0.000000659 -0.000000262 39 1 0.000001345 -0.000000782 0.000000148 40 1 0.000003363 -0.000000444 0.000001101 41 1 0.000002160 -0.000000295 0.000000694 42 1 0.000000036 -0.000001116 -0.000000536 43 1 -0.000000872 -0.000001417 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000020 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 86 DE= 2.18D-11 DEPred=-5.46D-12 R=-4.00D+00 Trust test=-4.00D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00092 0.00349 0.00518 0.00612 0.00994 Eigenvalues --- 0.01171 0.01351 0.01517 0.01622 0.01840 Eigenvalues --- 0.01860 0.01875 0.01960 0.02077 0.02119 Eigenvalues --- 0.02124 0.02154 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02230 0.02254 0.02258 0.02284 Eigenvalues --- 0.02294 0.02376 0.02482 0.02487 0.02506 Eigenvalues --- 0.02721 0.03612 0.04658 0.05109 0.05486 Eigenvalues --- 0.05579 0.06442 0.06513 0.07260 0.07406 Eigenvalues --- 0.07956 0.08352 0.09135 0.11980 0.12749 Eigenvalues --- 0.14377 0.15747 0.15886 0.15953 0.15980 Eigenvalues --- 0.16003 0.16004 0.16014 0.16069 0.16097 Eigenvalues --- 0.16145 0.16740 0.19910 0.21647 0.22083 Eigenvalues --- 0.22834 0.23004 0.23108 0.23689 0.23821 Eigenvalues --- 0.23913 0.24303 0.24695 0.24902 0.25011 Eigenvalues --- 0.25163 0.25713 0.25869 0.26209 0.26803 Eigenvalues --- 0.28680 0.29243 0.32975 0.33926 0.34735 Eigenvalues --- 0.34908 0.35411 0.35545 0.35775 0.35855 Eigenvalues --- 0.35879 0.35922 0.35958 0.36167 0.36334 Eigenvalues --- 0.36433 0.36540 0.36818 0.38315 0.40824 Eigenvalues --- 0.41170 0.41477 0.42097 0.42573 0.42969 Eigenvalues --- 0.43860 0.45360 0.45703 0.46254 0.46568 Eigenvalues --- 0.46873 0.47167 0.47565 0.47702 0.50115 Eigenvalues --- 0.50252 0.52129 0.52226 0.52566 0.53557 Eigenvalues --- 0.53892 0.54922 0.56148 0.57332 0.58224 Eigenvalues --- 0.60762 0.67220 1.28862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-8.04210596D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21575691D-04 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 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 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0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94792 D33 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 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D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.809836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344308 7.762072 2 9 0 -0.192793 7.364513 1.408815 3 9 0 2.988642 10.101256 4.849802 4 8 0 2.753298 5.899695 5.089459 5 1 0 1.810209 5.708275 5.017220 6 7 0 4.879505 6.223218 1.535625 7 7 0 4.822765 8.231658 2.565765 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899190 7.717135 8.766761 10 7 0 -0.129055 9.168654 15.927191 11 6 0 4.929761 7.575330 1.428897 12 6 0 4.726988 6.045082 2.832381 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057336 4.144989 16 6 0 1.276532 7.346206 3.234051 17 6 0 0.555201 8.056954 2.292425 18 6 0 0.538596 9.448516 2.268180 19 6 0 1.343691 10.156668 3.144538 20 6 0 2.093882 9.443101 4.035542 21 6 0 2.584505 7.821475 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084714 6.438181 12.147086 27 6 0 0.722434 6.908535 13.395457 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744783 9.175768 12.537571 30 6 0 1.106491 8.695416 11.294132 31 6 0 0.175609 8.770772 14.882164 32 1 0 5.055384 8.089309 0.490454 33 1 0 4.634177 5.108348 3.353486 34 1 0 1.258244 6.267571 3.202136 35 1 0 -0.146266 9.934194 1.579230 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648493 4.628802 9.985845 38 1 0 1.217951 5.374853 12.012025 39 1 0 0.573499 6.221116 14.214753 40 1 0 0.611121 10.235621 12.696356 41 1 0 1.258226 9.376600 10.470342 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020850 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200658 5.440433 4.153933 4.669823 7 N 6.484101 5.219798 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618897 2.865076 3.618253 9 N 2.598338 7.657683 4.713120 4.189885 4.254703 10 N 9.320711 14.630182 11.545489 11.681201 11.608722 11 C 7.235834 5.126930 4.674488 4.576512 5.108185 12 C 5.568775 5.288827 4.852255 3.001831 3.659858 13 C 4.246924 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479379 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063958 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843059 2.389683 2.694992 22 C 1.766721 6.672469 4.150845 2.852210 2.984232 23 C 1.677169 8.417664 6.559729 4.407526 4.361109 24 C 2.557299 8.559296 6.029031 4.879373 4.869721 25 C 3.983313 9.786929 7.035961 6.335607 6.300970 26 C 4.663071 10.853598 8.384116 7.272155 7.203756 27 C 6.038596 12.030176 9.399860 8.609980 8.533389 28 C 6.743145 12.242470 9.258687 9.102422 9.042740 29 C 6.300893 11.314101 8.061836 8.380999 8.349510 30 C 4.997514 10.058774 6.859173 7.001856 6.986978 31 C 8.165206 13.551546 10.503886 10.525427 10.457912 32 H 8.268944 5.376996 5.227166 5.589710 6.057399 33 H 5.025472 5.672008 5.465884 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435674 1.977879 35 H 8.059596 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623824 5.177872 5.087107 38 H 4.369672 10.880120 8.761944 7.110181 7.027748 39 H 6.720189 12.879698 10.420686 9.387536 9.294465 40 H 7.134681 11.674679 8.199943 9.014103 8.994655 41 H 4.954285 9.394957 5.925363 6.578602 6.595289 42 H 4.882743 6.213413 2.330155 3.293170 4.059347 43 H 3.902822 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520258 14.280273 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636940 12.034583 16 C 4.138497 3.715695 3.435966 5.579980 12.900108 17 C 4.757619 4.279876 4.388757 6.621089 13.697113 18 C 5.457350 4.463563 4.867595 6.861520 13.678181 19 C 5.528346 4.018034 4.466450 6.153803 12.905090 20 C 4.937299 3.327858 3.468025 5.039970 12.100747 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837244 1.340469 8.877946 23 C 8.453264 7.934173 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264085 9.270736 8.353269 2.431061 5.370234 26 C 11.271635 10.439890 9.438705 3.704820 4.818496 27 C 12.585964 11.655282 10.702905 4.843904 3.498978 28 C 12.976308 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378691 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319811 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986571 4.119273 3.586218 5.785940 13.125087 35 H 6.247529 5.344450 5.863534 7.794860 14.368379 36 H 6.181735 4.673869 4.143966 2.545962 9.701691 37 H 9.186284 8.838222 7.655901 3.329687 7.685670 38 H 11.130214 10.506563 9.414425 4.059816 5.615680 39 H 13.390369 12.561747 11.559307 5.803115 3.480517 40 H 12.604777 11.152699 10.534843 4.841860 3.482035 41 H 10.143306 8.746381 8.095666 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612350 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426261 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424749 22 C 6.771309 5.503597 3.564745 2.556191 3.607865 23 C 8.788089 7.188153 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325550 9.034229 6.989847 6.140868 7.021121 26 C 11.443648 10.009216 8.100945 7.267669 8.221877 27 C 12.702156 11.329632 9.336432 8.525508 9.416484 28 C 12.948792 11.758381 9.598525 8.809876 9.571114 29 C 11.978233 10.947595 8.687382 7.912680 8.567757 30 C 10.639306 9.577760 7.348191 6.542541 7.240137 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281897 3.495483 3.790414 2.785412 2.174664 35 H 5.599365 6.359574 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626531 7.915493 6.516596 5.651035 6.785041 38 H 11.429008 9.850300 8.137400 7.309227 8.353972 39 H 13.575310 12.117790 10.211550 9.408158 10.342661 40 H 12.356514 11.480373 9.142536 8.407971 8.942003 41 H 9.923330 9.026061 6.718912 5.936233 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844045 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665603 6.082659 5.489169 4.282133 23 C 6.431180 7.629162 8.223996 7.788545 6.641305 24 C 6.545373 7.634436 7.998965 7.393612 6.290134 25 C 7.850308 8.852062 9.098717 8.430218 7.405387 26 C 8.961222 10.000758 10.341815 9.743720 8.708910 27 C 10.185909 11.163519 11.414972 10.771149 9.793513 28 C 10.427608 11.304075 11.386126 10.646330 9.752009 29 C 9.496606 10.307798 10.275080 9.463082 8.612550 30 C 8.173994 9.041144 9.075101 8.282958 7.363497 31 C 11.786431 12.615671 12.637392 11.876741 11.035443 32 H 4.728556 4.847658 5.040747 5.009471 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854926 4.842635 3.901277 2.687328 37 H 7.287618 8.493305 9.166453 8.800778 7.666939 38 H 8.996805 10.104629 10.582947 10.075410 8.996787 39 H 11.060557 12.062858 12.374891 11.774185 10.784669 40 H 9.915983 10.629746 10.458090 9.580194 8.822492 41 H 7.515767 8.313485 8.233984 7.367714 6.489175 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619593 6.097229 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250609 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606856 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667106 7.264844 8.713820 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010990 7.081356 9.173828 8.918120 9.959525 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684277 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524691 5.229448 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857842 12.841132 11.518705 33 H 9.575728 10.926280 11.472342 10.771198 9.400292 34 H 8.948260 10.227498 10.609009 9.791404 8.449726 35 H 11.198973 12.228346 12.148262 11.020635 9.873362 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258722 9.408737 9.522624 8.511986 7.226625 43 H 7.750189 9.004266 9.370704 8.570122 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994214 5.009013 3.572622 0.000000 35 H 13.357589 5.625495 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828832 37 H 6.580216 10.665105 7.289202 6.989748 10.101461 38 H 4.566885 12.443503 9.311924 8.855096 11.466991 39 H 2.665426 14.557947 11.648798 11.033983 13.189445 40 H 2.667060 13.165947 11.391363 10.310403 11.146972 41 H 4.582931 10.755170 8.959055 7.905245 9.018613 42 H 10.845855 4.578993 3.826620 4.525708 6.122092 43 H 10.746817 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424133 10.335899 8.854400 43 H 3.371639 6.048258 7.698143 9.818781 9.106272 41 42 43 41 H 0.000000 42 H 6.495016 0.000000 43 H 6.738163 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356118 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426331613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074421333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000061 0.000034 -0.000019 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1876 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3315 2648. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001139 -0.000000251 -0.000000544 2 9 -0.000001787 0.000002781 0.000000643 3 9 0.000000959 -0.000000005 0.000000384 4 8 -0.000001593 0.000000076 -0.000000596 5 1 -0.000001734 0.000000666 -0.000000340 6 7 -0.000002454 -0.000000375 -0.000001161 7 7 -0.000000905 -0.000000593 -0.000000635 8 7 -0.000001259 -0.000000735 -0.000000867 9 7 0.000000632 -0.000000293 0.000000107 10 7 0.000003675 -0.000000762 0.000001052 11 6 -0.000001644 -0.000000404 -0.000000819 12 6 -0.000002167 -0.000000589 -0.000001130 13 6 -0.000000679 -0.000000908 -0.000000695 14 6 -0.000000693 -0.000000033 -0.000000330 15 6 -0.000000508 0.000000669 0.000000197 16 6 -0.000001233 0.000001442 0.000000215 17 6 -0.000001095 0.000002111 0.000000588 18 6 -0.000000254 0.000002096 0.000000926 19 6 0.000000446 0.000001528 0.000000841 20 6 0.000000287 0.000000687 0.000000475 21 6 0.000000019 -0.000000136 -0.000000084 22 6 -0.000000112 -0.000000235 -0.000000103 23 6 -0.000000522 -0.000000371 -0.000000435 24 6 0.000000413 -0.000000363 -0.000000019 25 6 0.000001069 -0.000000451 0.000000185 26 6 0.000000850 -0.000000599 0.000000039 27 6 0.000001502 -0.000000690 0.000000265 28 6 0.000002432 -0.000000624 0.000000644 29 6 0.000002686 -0.000000471 0.000000799 30 6 0.000002004 -0.000000415 0.000000573 31 6 0.000003109 -0.000000689 0.000000921 32 1 -0.000001613 -0.000000240 -0.000000742 33 1 -0.000002600 -0.000000673 -0.000001337 34 1 -0.000001931 0.000001454 -0.000000049 35 1 -0.000000147 0.000002718 0.000001261 36 1 0.000000715 -0.000000195 0.000000190 37 1 -0.000000913 -0.000000423 -0.000000579 38 1 0.000000136 -0.000000640 -0.000000243 39 1 0.000001331 -0.000000783 0.000000145 40 1 0.000003375 -0.000000431 0.000001108 41 1 0.000002182 -0.000000299 0.000000712 42 1 0.000000039 -0.000001125 -0.000000531 43 1 -0.000000879 -0.000001428 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000018 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 87 DE= 2.00D-11 DEPred=-8.81D-12 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00328 0.00513 0.00615 0.01001 Eigenvalues --- 0.01171 0.01351 0.01521 0.01621 0.01840 Eigenvalues --- 0.01865 0.01876 0.01955 0.02080 0.02118 Eigenvalues --- 0.02124 0.02159 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02258 0.02288 Eigenvalues --- 0.02293 0.02375 0.02482 0.02489 0.02505 Eigenvalues --- 0.02722 0.03616 0.04663 0.05113 0.05489 Eigenvalues --- 0.05579 0.06436 0.06523 0.07262 0.07431 Eigenvalues --- 0.07958 0.08355 0.09140 0.12028 0.12761 Eigenvalues --- 0.14478 0.15748 0.15895 0.15953 0.15983 Eigenvalues --- 0.16003 0.16004 0.16014 0.16071 0.16100 Eigenvalues --- 0.16146 0.16750 0.19886 0.21687 0.22091 Eigenvalues --- 0.22831 0.23004 0.23116 0.23690 0.23824 Eigenvalues --- 0.23927 0.24321 0.24697 0.24908 0.25011 Eigenvalues --- 0.25165 0.25719 0.25871 0.26218 0.26805 Eigenvalues --- 0.28687 0.29258 0.32982 0.33969 0.34744 Eigenvalues --- 0.34906 0.35408 0.35546 0.35776 0.35855 Eigenvalues --- 0.35879 0.35922 0.35958 0.36170 0.36334 Eigenvalues --- 0.36435 0.36543 0.36822 0.38319 0.40835 Eigenvalues --- 0.41186 0.41470 0.42203 0.42581 0.42969 Eigenvalues --- 0.43878 0.45363 0.45726 0.46256 0.46559 Eigenvalues --- 0.46874 0.47169 0.47562 0.47702 0.50128 Eigenvalues --- 0.50263 0.52204 0.52241 0.52568 0.53564 Eigenvalues --- 0.53869 0.54940 0.56169 0.57340 0.58244 Eigenvalues --- 0.60768 0.67268 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.11335901D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06799219D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 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A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94792 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99363 D34 1.18706 -0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09616 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 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0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00007 -0.00007 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.072860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233363 5.344307 7.762078 2 9 0 -0.192810 7.364480 1.408842 3 9 0 2.988630 10.101256 4.849797 4 8 0 2.753325 5.899694 5.089464 5 1 0 1.810237 5.708265 5.017228 6 7 0 4.879504 6.223236 1.535615 7 7 0 4.822749 8.231676 2.565754 8 7 0 4.702748 7.230429 3.465407 9 7 0 1.899202 7.717133 8.766762 10 7 0 -0.129081 9.168661 15.927178 11 6 0 4.929744 7.575348 1.428886 12 6 0 4.727001 6.045099 2.832372 13 6 0 4.435490 7.514603 4.850570 14 6 0 2.939413 7.292769 5.172215 15 6 0 2.056325 8.057327 4.144995 16 6 0 1.276531 7.346189 3.234065 17 6 0 0.555186 8.056929 2.292444 18 6 0 0.538568 9.448490 2.268198 19 6 0 1.343664 10.156651 3.144547 20 6 0 2.093869 9.443092 4.035546 21 6 0 2.584520 7.821475 6.499730 22 6 0 2.229493 7.105356 7.620685 23 6 0 1.796175 5.502945 9.373474 24 6 0 1.660174 6.848507 9.749190 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084634 6.438176 12.147065 27 6 0 0.722347 6.908532 13.395433 28 6 0 0.550618 8.280955 13.594273 29 6 0 0.744856 9.175777 12.537583 30 6 0 1.106570 8.695423 11.294147 31 6 0 0.175590 8.770778 14.882154 32 1 0 5.055353 8.089328 0.490442 33 1 0 4.634205 5.108363 3.353478 34 1 0 1.258252 6.267553 3.202152 35 1 0 -0.146305 9.934161 1.579253 36 1 0 2.592013 8.895555 6.618912 37 1 0 1.648525 4.628799 9.985849 38 1 0 1.217806 5.374842 12.011991 39 1 0 0.573345 6.221109 14.214714 40 1 0 0.611254 10.235636 12.696382 41 1 0 1.258369 9.376611 10.470373 42 1 0 4.713463 8.545395 5.033822 43 1 0 5.020870 6.851124 5.483610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094436 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801017 4.446988 4.551375 0.965027 0.000000 6 N 6.822274 5.200662 5.440428 4.153933 4.669821 7 N 6.484104 5.219799 3.475080 4.011205 4.631690 8 N 5.302518 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657667 4.713121 4.189885 4.254700 10 N 9.320713 14.630148 11.545485 11.681201 11.608717 11 C 7.235837 5.126931 4.674481 4.576510 5.108182 12 C 5.568782 5.288832 4.852252 3.001833 3.659858 13 C 4.246931 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524942 3.609041 2.354482 2.456260 2.517825 16 C 5.042415 2.343233 3.623847 2.777727 2.479376 17 C 6.331784 1.348976 4.079336 4.160384 3.809964 18 C 7.063948 2.369917 3.618503 5.045656 4.812858 19 C 6.728433 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672458 4.150846 2.852210 2.984230 23 C 1.677169 8.417644 6.559730 4.407526 4.361104 24 C 2.557299 8.559275 6.029032 4.879373 4.869716 25 C 3.983314 9.786905 7.035961 6.335607 6.300965 26 C 4.663073 10.853541 8.384121 7.272155 7.203739 27 C 6.038598 12.030119 9.399863 8.609980 8.533373 28 C 6.743147 12.242440 9.258685 9.102423 9.042735 29 C 6.300894 11.314102 8.061829 8.381000 8.349516 30 C 4.997515 10.058780 6.859166 7.001857 6.986986 31 C 8.165208 13.551514 10.503883 10.525427 10.457907 32 H 8.268945 5.376995 5.227158 5.589708 6.057395 33 H 5.025482 5.672014 5.465882 2.679097 3.332078 34 H 4.753541 2.554367 4.517325 2.435674 1.977876 35 H 8.059584 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189098 7.623824 5.177871 5.087100 38 H 4.369674 10.880040 8.761954 7.110181 7.027720 39 H 6.720190 12.879622 10.420691 9.387535 9.294442 40 H 7.134682 11.674700 8.199931 9.014104 8.994668 41 H 4.954286 9.394995 5.925351 6.578604 6.595310 42 H 4.882749 6.213417 2.330154 3.293170 4.059347 43 H 3.902832 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520263 14.280274 13.505519 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783003 14.311258 13 C 3.585207 2.425809 1.439048 4.670153 12.093902 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259472 3.190220 2.854673 4.636933 12.034571 16 C 4.138499 3.715695 3.435968 5.579969 12.900088 17 C 4.757620 4.279875 4.388760 6.621075 13.697085 18 C 5.457350 4.463561 4.867597 6.861506 13.678151 19 C 5.528344 4.018030 4.466450 6.153793 12.905067 20 C 4.937297 3.327853 3.468023 5.039964 12.100733 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791882 4.837248 1.340468 8.877946 23 C 8.453270 7.934177 6.807174 2.298117 7.752105 24 C 8.844087 7.969743 6.992071 1.332971 6.837549 25 C 10.264090 9.270739 8.353276 2.431061 5.370234 26 C 11.271652 10.439908 9.438729 3.704822 4.818496 27 C 12.585980 11.655298 10.702926 4.843905 3.498978 28 C 12.976313 11.827162 10.997168 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497890 8.738872 2.823649 4.818274 31 C 14.378696 13.174993 12.377800 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319808 33 H 2.146564 3.226629 2.126120 6.602240 14.045386 34 H 3.986575 4.119274 3.586221 5.785930 13.125068 35 H 6.247530 5.344449 5.863536 7.794844 14.368341 36 H 6.181733 4.673865 4.143965 2.545962 9.701688 37 H 9.186290 8.838226 7.655907 3.329687 7.685676 38 H 11.130242 10.506594 9.414464 4.059820 5.615679 39 H 13.390391 12.561771 11.559338 5.803117 3.480517 40 H 12.604763 11.152676 10.534823 4.841857 3.482036 41 H 10.143289 8.746353 8.095640 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937500 43 H 4.000112 3.234048 2.078033 4.612360 11.872703 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983226 3.592291 2.540239 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484909 4.662941 4.679197 3.815961 2.384400 18 C 4.847218 5.426263 5.059107 4.341026 2.785909 19 C 4.739893 5.333787 4.410252 3.854825 2.432271 20 C 4.280810 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424746 22 C 6.771309 5.503601 3.564750 2.556191 3.607860 23 C 8.788093 7.188162 5.609760 4.707550 5.824906 24 C 8.969162 7.608762 5.669440 4.773104 5.746754 25 C 10.325553 9.034237 6.989856 6.140868 7.021112 26 C 11.443662 10.009238 8.100974 7.267673 8.221859 27 C 12.702169 11.329652 9.336457 8.525510 9.416466 28 C 12.948794 11.758389 9.598534 8.809875 9.571103 29 C 11.978223 10.947591 8.687373 7.912676 8.567754 30 C 10.639296 9.577754 7.348179 6.542538 7.240136 31 C 14.318570 13.165937 10.970752 10.203241 10.923953 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599364 6.359577 6.127693 5.422913 3.867443 36 H 5.843313 5.198188 2.903872 2.186902 2.666431 37 H 9.626535 7.915500 6.516604 5.651035 6.785033 38 H 11.429035 9.850335 8.137446 7.309234 8.353949 39 H 13.575330 12.117819 10.211585 9.408162 10.342638 40 H 12.356495 11.480360 9.142514 8.407965 8.942006 41 H 9.923308 9.026042 6.718881 5.936226 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469200 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549831 4.677061 4.973829 4.272006 2.990416 22 C 4.495394 5.665593 6.082650 5.489163 4.282128 23 C 6.431167 7.629146 8.223980 7.788535 6.641299 24 C 6.545359 7.634419 7.998948 7.393599 6.290127 25 C 7.850292 8.852041 9.098696 8.430203 7.405378 26 C 8.961188 10.000712 10.341770 9.743690 8.708893 27 C 10.185876 11.163473 11.414926 10.771118 9.793495 28 C 10.427590 11.304049 11.386099 10.646310 9.751997 29 C 9.496606 10.307797 10.275077 9.463076 8.612545 30 C 8.173998 9.041148 9.075103 8.282957 7.363495 31 C 11.786412 12.615644 12.637363 11.876719 11.035429 32 H 4.728553 4.847655 5.040742 5.009465 4.813609 33 H 4.036842 5.143756 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287604 8.493288 9.166437 8.800767 7.666932 38 H 8.996757 10.104566 10.582887 10.075371 8.996767 39 H 11.060512 12.062797 12.374831 11.774145 10.784648 40 H 9.915994 10.629762 10.458103 9.580199 8.822491 41 H 7.515790 8.313516 8.234012 7.367731 6.489181 42 H 4.060753 5.004499 5.088615 4.185815 2.943584 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788992 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502946 7.732661 9.809173 9.939382 11.272769 33 H 4.632611 5.289582 6.667118 7.264854 8.713831 34 H 3.879135 4.600942 6.241731 6.585041 7.952680 35 H 6.010986 7.081345 9.173809 8.918100 9.959499 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638505 3.393213 40 H 6.936890 6.179001 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049764 5.868280 7.063604 43 H 2.812451 3.524699 5.229462 5.430420 6.752151 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664114 13.857840 12.841120 11.518693 33 H 9.575753 10.926304 11.472354 10.771197 9.400290 34 H 8.948225 10.227465 10.608992 9.791406 8.449731 35 H 11.198918 12.228291 12.148230 11.020631 9.873365 36 H 6.234692 7.305145 7.293880 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291783 4.306134 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258753 9.408766 9.522632 8.511972 7.226608 43 H 7.750233 9.004306 9.370721 8.570113 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211766 0.000000 33 H 12.891971 4.154575 0.000000 34 H 11.994197 5.009013 3.572629 0.000000 35 H 13.357554 5.625492 7.020646 4.248599 0.000000 36 H 8.610217 6.654036 5.401522 4.512158 5.828829 37 H 6.580222 10.665106 7.289213 6.989734 10.101442 38 H 4.566884 12.443525 9.311963 8.855046 11.466918 39 H 2.665426 14.557963 11.648830 11.033938 13.189372 40 H 2.667060 13.165927 11.391353 10.310417 11.146988 41 H 4.582931 10.755148 8.959041 7.905269 9.018646 42 H 10.845863 4.578994 3.826620 4.525711 6.122096 43 H 10.746833 5.144519 2.779242 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944345 2.472205 42 H 2.671268 7.018272 8.424184 10.335940 8.854370 43 H 3.371640 6.048271 7.698211 9.818837 9.106246 41 42 43 41 H 0.000000 42 H 6.494974 0.000000 43 H 6.738123 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0430010714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0078100404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000070 -0.000039 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2922 1296. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2125 386. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001172 -0.000000225 -0.000000554 2 9 -0.000001772 0.000002787 0.000000633 3 9 0.000000903 -0.000000051 0.000000328 4 8 -0.000001565 0.000000023 -0.000000584 5 1 -0.000001729 0.000000699 -0.000000334 6 7 -0.000002457 -0.000000365 -0.000001193 7 7 -0.000000852 -0.000000629 -0.000000647 8 7 -0.000001311 -0.000000818 -0.000000909 9 7 0.000000653 -0.000000276 0.000000044 10 7 0.000003693 -0.000000756 0.000001076 11 6 -0.000001657 -0.000000321 -0.000000877 12 6 -0.000002131 -0.000000578 -0.000001013 13 6 -0.000000711 -0.000000933 -0.000000619 14 6 -0.000000741 -0.000000020 -0.000000226 15 6 -0.000000502 0.000000742 0.000000141 16 6 -0.000001276 0.000001471 0.000000144 17 6 -0.000001110 0.000002173 0.000000598 18 6 -0.000000213 0.000002095 0.000000968 19 6 0.000000488 0.000001296 0.000000909 20 6 0.000000307 0.000000850 0.000000444 21 6 0.000000037 -0.000000236 -0.000000166 22 6 -0.000000038 -0.000000180 -0.000000107 23 6 -0.000000541 -0.000000361 -0.000000423 24 6 0.000000309 -0.000000406 0.000000071 25 6 0.000001111 -0.000000436 0.000000199 26 6 0.000000866 -0.000000602 0.000000010 27 6 0.000001532 -0.000000618 0.000000298 28 6 0.000002451 -0.000000648 0.000000606 29 6 0.000002631 -0.000000477 0.000000841 30 6 0.000002003 -0.000000448 0.000000567 31 6 0.000003079 -0.000000696 0.000000885 32 1 -0.000001604 -0.000000241 -0.000000762 33 1 -0.000002617 -0.000000671 -0.000001327 34 1 -0.000001937 0.000001456 -0.000000030 35 1 -0.000000156 0.000002720 0.000001247 36 1 0.000000718 -0.000000171 0.000000197 37 1 -0.000000912 -0.000000441 -0.000000536 38 1 0.000000178 -0.000000664 -0.000000266 39 1 0.000001347 -0.000000782 0.000000150 40 1 0.000003362 -0.000000446 0.000001101 41 1 0.000002156 -0.000000292 0.000000692 42 1 0.000000040 -0.000001110 -0.000000538 43 1 -0.000000863 -0.000001413 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000029 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 88 DE= 1.36D-12 DEPred=-1.07D-11 R=-1.27D-01 Trust test=-1.27D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00352 0.00518 0.00611 0.00992 Eigenvalues --- 0.01171 0.01351 0.01516 0.01622 0.01840 Eigenvalues --- 0.01860 0.01876 0.01962 0.02077 0.02119 Eigenvalues --- 0.02124 0.02153 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02230 0.02254 0.02258 0.02285 Eigenvalues --- 0.02294 0.02378 0.02482 0.02487 0.02506 Eigenvalues --- 0.02722 0.03612 0.04657 0.05107 0.05485 Eigenvalues --- 0.05579 0.06444 0.06512 0.07260 0.07402 Eigenvalues --- 0.07955 0.08351 0.09132 0.11973 0.12746 Eigenvalues --- 0.14355 0.15746 0.15883 0.15952 0.15980 Eigenvalues --- 0.16003 0.16004 0.16014 0.16070 0.16096 Eigenvalues --- 0.16146 0.16741 0.19915 0.21633 0.22082 Eigenvalues --- 0.22832 0.23004 0.23108 0.23689 0.23821 Eigenvalues --- 0.23909 0.24300 0.24698 0.24901 0.25010 Eigenvalues --- 0.25164 0.25715 0.25870 0.26210 0.26812 Eigenvalues --- 0.28684 0.29255 0.32972 0.33920 0.34734 Eigenvalues --- 0.34908 0.35409 0.35545 0.35775 0.35855 Eigenvalues --- 0.35879 0.35922 0.35958 0.36166 0.36335 Eigenvalues --- 0.36434 0.36542 0.36819 0.38311 0.40828 Eigenvalues --- 0.41170 0.41481 0.42078 0.42577 0.42969 Eigenvalues --- 0.43854 0.45351 0.45701 0.46255 0.46552 Eigenvalues --- 0.46871 0.47168 0.47563 0.47698 0.50118 Eigenvalues --- 0.50263 0.52117 0.52229 0.52566 0.53553 Eigenvalues --- 0.53902 0.54914 0.56153 0.57347 0.58233 Eigenvalues --- 0.60765 0.67194 1.28861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.50118056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45371 0.54629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 -0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 0.00000 2.53312 R14 2.51895 0.00000 -0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 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-0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 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 0.000026 0.000004 NO Predicted change in Energy=-1.130947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233346 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292432 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217886 5.374848 12.012010 39 1 0 0.573431 6.221113 14.214736 40 1 0 0.611181 10.235627 12.696368 41 1 0 1.258290 9.376605 10.470356 42 1 0 4.713460 8.545385 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417657 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420688 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279877 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612353 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021118 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117802 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431176 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307799 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728557 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996785 10.104602 10.582921 10.075393 8.996779 39 H 11.060538 12.062832 12.374865 11.774168 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004497 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750207 9.004283 9.370710 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855075 11.466959 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905256 9.018629 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427410774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075500497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000039 0.000021 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 997. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2426 2203. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000244 -0.000000556 2 9 -0.000001783 0.000002788 0.000000651 3 9 0.000000963 0.000000007 0.000000381 4 8 -0.000001590 0.000000079 -0.000000584 5 1 -0.000001734 0.000000671 -0.000000350 6 7 -0.000002453 -0.000000376 -0.000001146 7 7 -0.000000903 -0.000000606 -0.000000633 8 7 -0.000001251 -0.000000734 -0.000000845 9 7 0.000000637 -0.000000278 0.000000097 10 7 0.000003673 -0.000000760 0.000001066 11 6 -0.000001647 -0.000000394 -0.000000833 12 6 -0.000002174 -0.000000593 -0.000001137 13 6 -0.000000661 -0.000000912 -0.000000707 14 6 -0.000000702 -0.000000041 -0.000000309 15 6 -0.000000532 0.000000696 0.000000156 16 6 -0.000001242 0.000001439 0.000000214 17 6 -0.000001089 0.000002119 0.000000593 18 6 -0.000000238 0.000002126 0.000000937 19 6 0.000000442 0.000001444 0.000000841 20 6 0.000000272 0.000000711 0.000000458 21 6 0.000000020 -0.000000162 -0.000000072 22 6 -0.000000091 -0.000000221 -0.000000126 23 6 -0.000000550 -0.000000379 -0.000000406 24 6 0.000000394 -0.000000374 -0.000000036 25 6 0.000001082 -0.000000455 0.000000203 26 6 0.000000847 -0.000000606 0.000000058 27 6 0.000001509 -0.000000657 0.000000271 28 6 0.000002424 -0.000000618 0.000000664 29 6 0.000002669 -0.000000491 0.000000822 30 6 0.000002000 -0.000000394 0.000000583 31 6 0.000003125 -0.000000706 0.000000855 32 1 -0.000001611 -0.000000239 -0.000000744 33 1 -0.000002598 -0.000000673 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002715 0.000001264 36 1 0.000000722 -0.000000197 0.000000189 37 1 -0.000000913 -0.000000426 -0.000000559 38 1 0.000000152 -0.000000650 -0.000000256 39 1 0.000001335 -0.000000780 0.000000139 40 1 0.000003373 -0.000000438 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001127 -0.000000530 43 1 -0.000000883 -0.000001425 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000008 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 89 DE= -8.64D-12 DEPred=-1.13D-11 R= 7.64D-01 Trust test= 7.64D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00328 0.00513 0.00615 0.01002 Eigenvalues --- 0.01170 0.01351 0.01522 0.01621 0.01840 Eigenvalues --- 0.01864 0.01877 0.01957 0.02080 0.02118 Eigenvalues --- 0.02124 0.02159 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02289 Eigenvalues --- 0.02294 0.02376 0.02482 0.02489 0.02505 Eigenvalues --- 0.02724 0.03616 0.04665 0.05112 0.05490 Eigenvalues --- 0.05579 0.06438 0.06528 0.07262 0.07434 Eigenvalues --- 0.07958 0.08354 0.09141 0.12028 0.12760 Eigenvalues --- 0.14477 0.15750 0.15895 0.15952 0.15984 Eigenvalues --- 0.16003 0.16004 0.16014 0.16072 0.16099 Eigenvalues --- 0.16147 0.16754 0.19882 0.21681 0.22090 Eigenvalues --- 0.22832 0.23003 0.23118 0.23692 0.23820 Eigenvalues --- 0.23931 0.24323 0.24703 0.24906 0.25010 Eigenvalues --- 0.25170 0.25718 0.25872 0.26219 0.26815 Eigenvalues --- 0.28692 0.29272 0.32981 0.33975 0.34743 Eigenvalues --- 0.34905 0.35408 0.35547 0.35776 0.35856 Eigenvalues --- 0.35879 0.35923 0.35957 0.36170 0.36335 Eigenvalues --- 0.36436 0.36546 0.36829 0.38328 0.40841 Eigenvalues --- 0.41194 0.41468 0.42221 0.42587 0.42969 Eigenvalues --- 0.43880 0.45360 0.45736 0.46257 0.46543 Eigenvalues --- 0.46874 0.47172 0.47561 0.47701 0.50141 Eigenvalues --- 0.50270 0.52203 0.52251 0.52569 0.53562 Eigenvalues --- 0.53864 0.54943 0.56178 0.57356 0.58255 Eigenvalues --- 0.60779 0.67291 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.37825454D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03495976D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 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0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08829 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000019 0.000004 NO Predicted change in Energy=-1.728928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192807 7.364485 1.408836 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810232 5.708266 5.017227 6 7 0 4.879506 6.223233 1.535617 7 7 0 4.822752 8.231673 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899199 7.717133 8.766762 10 7 0 -0.129076 9.168660 15.927181 11 6 0 4.929748 7.575345 1.428888 12 6 0 4.726999 6.045096 2.832374 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939409 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234062 17 6 0 0.555188 8.056933 2.292440 18 6 0 0.538572 9.448494 2.268194 19 6 0 1.343667 10.156654 3.144545 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584517 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620684 23 6 0 1.796171 5.502945 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084646 6.438177 12.147069 27 6 0 0.722361 6.908533 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744846 9.175776 12.537582 30 6 0 1.106558 8.695422 11.294145 31 6 0 0.175594 8.770776 14.882156 32 1 0 5.055361 8.089325 0.490445 33 1 0 4.634200 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202148 35 1 0 -0.146299 9.934166 1.579249 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217828 5.374844 12.011996 39 1 0 0.573369 6.221110 14.214720 40 1 0 0.611234 10.235633 12.696379 41 1 0 1.258347 9.376610 10.470369 42 1 0 4.713461 8.545392 5.033823 43 1 0 5.020866 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153934 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631692 8 N 5.302516 5.311677 3.618894 2.865077 3.618253 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320712 14.630155 11.545486 11.681201 11.608718 11 C 7.235836 5.126932 4.674482 4.576511 5.108184 12 C 5.568780 5.288831 4.852253 3.001833 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559280 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853551 8.384120 7.272155 7.203741 27 C 6.038597 12.030130 9.399862 8.609980 8.533376 28 C 6.743146 12.242446 9.258686 9.102423 9.042736 29 C 6.300894 11.314104 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859168 7.001857 6.986985 31 C 8.165207 13.551521 10.503883 10.525428 10.457908 32 H 8.268945 5.376997 5.227160 5.589709 6.057397 33 H 5.025480 5.672013 5.465882 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189103 7.623824 5.177871 5.087101 38 H 4.369674 10.880054 8.761952 7.110181 7.027724 39 H 6.720190 12.879635 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394992 5.925353 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636935 12.034573 16 C 4.138499 3.715696 3.435968 5.579971 12.900092 17 C 4.757621 4.279876 4.388760 6.621078 13.697091 18 C 5.457351 4.463563 4.867597 6.861508 13.678157 19 C 5.528346 4.018032 4.466450 6.153795 12.905072 20 C 4.937298 3.327855 3.468024 5.039965 12.100736 21 C 5.697698 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986575 4.119275 3.586221 5.785933 13.125073 35 H 6.247531 5.344451 5.863536 7.794847 14.368349 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506589 9.414457 4.059820 5.615680 39 H 13.390387 12.561767 11.559333 5.803117 3.480517 40 H 12.604765 11.152680 10.534826 4.841858 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847221 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564748 2.556191 3.607861 23 C 8.788093 7.188160 5.609758 4.707550 5.824908 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009234 8.100969 7.267672 8.221862 27 C 12.702167 11.329649 9.336453 8.525510 9.416469 28 C 12.948794 11.758388 9.598532 8.809875 9.571105 29 C 11.978224 10.947591 8.687374 7.912677 8.567756 30 C 10.639297 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281899 3.495487 3.790416 2.785412 2.174664 35 H 5.599366 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429030 9.850329 8.137438 7.309233 8.353953 39 H 13.575326 12.117814 10.211579 9.408161 10.342642 40 H 12.356498 11.480362 9.142517 8.407966 8.942007 41 H 9.923311 9.026045 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788537 6.641300 24 C 6.545362 7.634422 7.998951 7.393602 6.290128 25 C 7.850296 8.852046 9.098700 8.430206 7.405380 26 C 8.961194 10.000720 10.341778 9.743695 8.708896 27 C 10.185882 11.163481 11.414934 10.771123 9.793498 28 C 10.427594 11.304055 11.386105 10.646314 9.751999 29 C 9.496607 10.307799 10.275079 9.463078 8.612546 30 C 8.173999 9.041149 9.075104 8.282958 7.363496 31 C 11.786416 12.615650 12.637369 11.876723 11.035432 32 H 4.728555 4.847658 5.040745 5.009468 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166441 8.800769 7.666934 38 H 8.996765 10.104576 10.582896 10.075378 8.996771 39 H 11.060520 12.062808 12.374842 11.774151 10.784652 40 H 9.915994 10.629761 10.458102 9.580200 8.822492 41 H 7.515788 8.313513 8.234009 7.367729 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632610 5.289581 6.667115 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585044 7.952684 35 H 6.010986 7.081347 9.173813 8.918103 9.959504 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518695 33 H 9.575748 10.926299 11.472351 10.771197 9.400289 34 H 8.948232 10.227471 10.608996 9.791407 8.449731 35 H 11.198928 12.228300 12.148236 11.020633 9.873366 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522630 8.511973 7.226610 43 H 7.750225 9.004299 9.370717 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994200 5.009014 3.572627 0.000000 35 H 13.357561 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989737 10.101446 38 H 4.566884 12.443521 9.311956 8.855055 11.466930 39 H 2.665426 14.557960 11.648824 11.033946 13.189384 40 H 2.667060 13.165931 11.391354 10.310417 11.146987 41 H 4.582931 10.755152 8.959042 7.905267 9.018642 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746829 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104118 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424175 10.335933 8.854374 43 H 3.371640 6.048268 7.698200 9.818827 9.106249 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428861465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076951176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000028 -0.000016 0.000009 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3171 986. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001146 -0.000000240 -0.000000575 2 9 -0.000001780 0.000002789 0.000000644 3 9 0.000000907 -0.000000042 0.000000332 4 8 -0.000001581 0.000000056 -0.000000585 5 1 -0.000001728 0.000000689 -0.000000344 6 7 -0.000002453 -0.000000382 -0.000001156 7 7 -0.000000882 -0.000000598 -0.000000645 8 7 -0.000001271 -0.000000770 -0.000000870 9 7 0.000000637 -0.000000284 0.000000098 10 7 0.000003681 -0.000000756 0.000001077 11 6 -0.000001652 -0.000000362 -0.000000843 12 6 -0.000002162 -0.000000602 -0.000001097 13 6 -0.000000676 -0.000000910 -0.000000664 14 6 -0.000000723 -0.000000070 -0.000000262 15 6 -0.000000529 0.000000781 0.000000133 16 6 -0.000001267 0.000001445 0.000000178 17 6 -0.000001097 0.000002124 0.000000598 18 6 -0.000000227 0.000002122 0.000000944 19 6 0.000000492 0.000001344 0.000000905 20 6 0.000000309 0.000000799 0.000000468 21 6 0.000000030 -0.000000190 -0.000000105 22 6 -0.000000065 -0.000000197 -0.000000138 23 6 -0.000000552 -0.000000363 -0.000000389 24 6 0.000000361 -0.000000383 0.000000011 25 6 0.000001095 -0.000000456 0.000000196 26 6 0.000000858 -0.000000598 0.000000032 27 6 0.000001529 -0.000000657 0.000000273 28 6 0.000002436 -0.000000622 0.000000633 29 6 0.000002649 -0.000000483 0.000000818 30 6 0.000001995 -0.000000422 0.000000581 31 6 0.000003102 -0.000000698 0.000000875 32 1 -0.000001607 -0.000000240 -0.000000750 33 1 -0.000002606 -0.000000669 -0.000001336 34 1 -0.000001930 0.000001452 -0.000000044 35 1 -0.000000151 0.000002723 0.000001248 36 1 0.000000723 -0.000000186 0.000000191 37 1 -0.000000914 -0.000000429 -0.000000553 38 1 0.000000167 -0.000000651 -0.000000256 39 1 0.000001343 -0.000000783 0.000000149 40 1 0.000003365 -0.000000442 0.000001102 41 1 0.000002164 -0.000000297 0.000000696 42 1 0.000000032 -0.000001119 -0.000000534 43 1 -0.000000877 -0.000001421 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001155 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 0.000000015 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 90 DE= -2.86D-11 DEPred=-1.73D-12 R= 1.66D+01 Trust test= 1.66D+01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00346 0.00518 0.00612 0.00995 Eigenvalues --- 0.01171 0.01351 0.01518 0.01622 0.01840 Eigenvalues --- 0.01863 0.01876 0.01960 0.02079 0.02119 Eigenvalues --- 0.02124 0.02156 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02230 0.02254 0.02258 0.02288 Eigenvalues --- 0.02294 0.02377 0.02482 0.02488 0.02506 Eigenvalues --- 0.02724 0.03613 0.04659 0.05106 0.05486 Eigenvalues --- 0.05579 0.06443 0.06514 0.07261 0.07411 Eigenvalues --- 0.07955 0.08351 0.09136 0.11977 0.12749 Eigenvalues --- 0.14384 0.15745 0.15886 0.15953 0.15980 Eigenvalues --- 0.16003 0.16005 0.16014 0.16070 0.16097 Eigenvalues --- 0.16147 0.16746 0.19918 0.21649 0.22085 Eigenvalues --- 0.22832 0.23003 0.23107 0.23691 0.23822 Eigenvalues --- 0.23918 0.24305 0.24703 0.24903 0.25010 Eigenvalues --- 0.25170 0.25716 0.25871 0.26214 0.26820 Eigenvalues --- 0.28688 0.29275 0.32978 0.33922 0.34737 Eigenvalues --- 0.34909 0.35410 0.35546 0.35775 0.35856 Eigenvalues --- 0.35879 0.35923 0.35958 0.36167 0.36336 Eigenvalues --- 0.36435 0.36545 0.36823 0.38323 0.40842 Eigenvalues --- 0.41175 0.41477 0.42116 0.42578 0.42969 Eigenvalues --- 0.43865 0.45353 0.45715 0.46256 0.46537 Eigenvalues --- 0.46878 0.47172 0.47560 0.47700 0.50128 Eigenvalues --- 0.50273 0.52139 0.52229 0.52567 0.53551 Eigenvalues --- 0.53901 0.54921 0.56160 0.57361 0.58236 Eigenvalues --- 0.60775 0.67201 1.28863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.58287773D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.07317379D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 -0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.234618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233338 5.344308 7.762073 2 9 0 -0.192796 7.364508 1.408818 3 9 0 2.988639 10.101256 4.849801 4 8 0 2.753302 5.899695 5.089460 5 1 0 1.810213 5.708273 5.017221 6 7 0 4.879505 6.223221 1.535624 7 7 0 4.822763 8.231661 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929759 7.575333 1.428896 12 6 0 4.726990 6.045085 2.832380 13 6 0 4.435480 7.514591 4.850577 14 6 0 2.939400 7.292769 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346203 3.234052 17 6 0 0.555199 8.056950 2.292427 18 6 0 0.538592 9.448512 2.268183 19 6 0 1.343686 10.156665 3.144539 20 6 0 2.093879 9.443100 4.035543 21 6 0 2.584507 7.821475 6.499729 22 6 0 2.229477 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373471 24 6 0 1.660163 6.848508 9.749190 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084701 6.438180 12.147083 27 6 0 0.722420 6.908535 13.395453 28 6 0 0.550627 8.280951 13.594278 29 6 0 0.744796 9.175770 12.537573 30 6 0 1.106504 8.695417 11.294134 31 6 0 0.175607 8.770773 14.882163 32 1 0 5.055381 8.089312 0.490453 33 1 0 4.634181 5.108350 3.353485 34 1 0 1.258246 6.267568 3.202138 35 1 0 -0.146272 9.934189 1.579233 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648499 4.628801 9.985846 38 1 0 1.217927 5.374851 12.012020 39 1 0 0.573474 6.221115 14.214747 40 1 0 0.611144 10.235623 12.696361 41 1 0 1.258249 9.376602 10.470347 42 1 0 4.713460 8.545381 5.033829 43 1 0 5.020852 6.851108 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200659 5.440432 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618896 2.865076 3.618253 9 N 2.598338 7.657681 4.713121 4.189885 4.254702 10 N 9.320711 14.630177 11.545488 11.681201 11.608721 11 C 7.235834 5.126931 4.674487 4.576512 5.108185 12 C 5.568775 5.288828 4.852255 3.001831 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160384 3.809967 18 C 7.063957 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694992 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417661 6.559729 4.407526 4.361108 24 C 2.557299 8.559293 6.029032 4.879373 4.869720 25 C 3.983313 9.786926 7.035961 6.335607 6.300969 26 C 4.663071 10.853589 8.384117 7.272155 7.203753 27 C 6.038596 12.030168 9.399860 8.609980 8.533387 28 C 6.743145 12.242466 9.258687 9.102422 9.042739 29 C 6.300893 11.314103 8.061835 8.380999 8.349511 30 C 4.997514 10.058776 6.859172 7.001856 6.986979 31 C 8.165206 13.551543 10.503885 10.525427 10.457911 32 H 8.268944 5.376996 5.227166 5.589710 6.057400 33 H 5.025473 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435674 1.977879 35 H 8.059594 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189116 7.623824 5.177872 5.087106 38 H 4.369673 10.880108 8.761946 7.110181 7.027744 39 H 6.720189 12.879687 10.420687 9.387535 9.294461 40 H 7.134681 11.674684 8.199941 9.014103 8.994657 41 H 4.954285 9.394965 5.925361 6.578603 6.595293 42 H 4.882744 6.213414 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435966 5.579979 12.900106 17 C 4.757619 4.279876 4.388758 6.621087 13.697110 18 C 5.457351 4.463564 4.867596 6.861518 13.678177 19 C 5.528346 4.018034 4.466450 6.153802 12.905087 20 C 4.937299 3.327858 3.468025 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500453 30 C 10.750620 9.497901 8.738880 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986572 4.119274 3.586218 5.785939 13.125085 35 H 6.247530 5.344451 5.863535 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685671 38 H 11.130218 10.506568 9.414431 4.059817 5.615680 39 H 13.390372 12.561750 11.559312 5.803115 3.480517 40 H 12.604774 11.152695 10.534839 4.841860 3.482035 41 H 10.143303 8.746376 8.095662 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937493 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609752 4.707550 5.824912 24 C 8.969159 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443650 10.009220 8.100949 7.267670 8.221874 27 C 12.702158 11.329635 9.336435 8.525508 9.416481 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639305 9.577759 7.348188 6.542541 7.240137 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599366 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516597 5.651035 6.785040 38 H 11.429013 9.850305 8.137407 7.309228 8.353969 39 H 13.575313 12.117795 10.211555 9.408158 10.342658 40 H 12.356511 11.480371 9.142532 8.407970 8.942004 41 H 9.923326 9.026057 6.718906 5.936231 6.510572 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998963 7.393610 6.290133 25 C 7.850306 8.852060 9.098714 8.430216 7.405386 26 C 8.961217 10.000751 10.341808 9.743716 8.708907 27 C 10.185905 11.163512 11.414965 10.771145 9.793510 28 C 10.427606 11.304072 11.386123 10.646328 9.752007 29 C 9.496607 10.307799 10.275081 9.463081 8.612550 30 C 8.173996 9.041145 9.075102 8.282959 7.363497 31 C 11.786429 12.615667 12.637388 11.876738 11.035441 32 H 4.728556 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287616 8.493303 9.166451 8.800777 7.666938 38 H 8.996798 10.104620 10.582938 10.075404 8.996784 39 H 11.060550 12.062849 12.374882 11.774179 10.784666 40 H 9.915986 10.629750 10.458093 9.580196 8.822492 41 H 7.515771 8.313491 8.233990 7.367718 6.489177 42 H 4.060750 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600948 6.241742 6.585053 7.952694 35 H 6.010989 7.081355 9.173825 8.918118 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868272 7.063596 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664107 13.857841 12.841130 11.518703 33 H 9.575731 10.926283 11.472343 10.771197 9.400291 34 H 8.948255 10.227494 10.609007 9.791405 8.449727 35 H 11.198965 12.228338 12.148258 11.020635 9.873363 36 H 6.234688 7.305143 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258726 9.408741 9.522625 8.511983 7.226622 43 H 7.750195 9.004272 9.370706 8.570120 7.244699 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009014 3.572622 0.000000 35 H 13.357585 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665105 7.289203 6.989746 10.101459 38 H 4.566884 12.443506 9.311930 8.855088 11.466980 39 H 2.665426 14.557949 11.648803 11.033976 13.189434 40 H 2.667060 13.165944 11.391361 10.310406 11.146976 41 H 4.582931 10.755167 8.959053 7.905249 9.018619 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424141 10.335905 8.854395 43 H 3.371639 6.048260 7.698153 9.818790 9.106267 41 42 43 41 H 0.000000 42 H 6.495009 0.000000 43 H 6.738156 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426627937 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074717660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000048 0.000026 -0.000015 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1894 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000252 -0.000000552 2 9 -0.000001788 0.000002784 0.000000647 3 9 0.000000952 -0.000000006 0.000000376 4 8 -0.000001591 0.000000086 -0.000000589 5 1 -0.000001734 0.000000667 -0.000000345 6 7 -0.000002453 -0.000000379 -0.000001150 7 7 -0.000000908 -0.000000589 -0.000000637 8 7 -0.000001250 -0.000000729 -0.000000852 9 7 0.000000630 -0.000000292 0.000000116 10 7 0.000003674 -0.000000762 0.000001055 11 6 -0.000001645 -0.000000407 -0.000000818 12 6 -0.000002173 -0.000000596 -0.000001147 13 6 -0.000000668 -0.000000905 -0.000000702 14 6 -0.000000693 -0.000000056 -0.000000327 15 6 -0.000000524 0.000000698 0.000000177 16 6 -0.000001236 0.000001435 0.000000220 17 6 -0.000001091 0.000002107 0.000000592 18 6 -0.000000251 0.000002107 0.000000925 19 6 0.000000449 0.000001506 0.000000843 20 6 0.000000289 0.000000692 0.000000481 21 6 0.000000020 -0.000000136 -0.000000070 22 6 -0.000000108 -0.000000232 -0.000000120 23 6 -0.000000538 -0.000000370 -0.000000416 24 6 0.000000410 -0.000000363 -0.000000034 25 6 0.000001075 -0.000000459 0.000000191 26 6 0.000000850 -0.000000595 0.000000043 27 6 0.000001509 -0.000000692 0.000000260 28 6 0.000002429 -0.000000618 0.000000648 29 6 0.000002681 -0.000000476 0.000000798 30 6 0.000002001 -0.000000407 0.000000579 31 6 0.000003113 -0.000000690 0.000000911 32 1 -0.000001612 -0.000000240 -0.000000741 33 1 -0.000002598 -0.000000672 -0.000001339 34 1 -0.000001929 0.000001456 -0.000000053 35 1 -0.000000144 0.000002719 0.000001260 36 1 0.000000719 -0.000000198 0.000000188 37 1 -0.000000911 -0.000000423 -0.000000574 38 1 0.000000141 -0.000000642 -0.000000245 39 1 0.000001333 -0.000000783 0.000000146 40 1 0.000003372 -0.000000432 0.000001107 41 1 0.000002179 -0.000000300 0.000000710 42 1 0.000000035 -0.000001127 -0.000000530 43 1 -0.000000882 -0.000001429 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000013 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 91 DE= -2.36D-11 DEPred=-5.23D-12 R= 4.52D+00 Trust test= 4.52D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00331 0.00514 0.00615 0.01001 Eigenvalues --- 0.01171 0.01351 0.01521 0.01621 0.01840 Eigenvalues --- 0.01865 0.01876 0.01957 0.02080 0.02119 Eigenvalues --- 0.02124 0.02158 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02258 0.02289 Eigenvalues --- 0.02294 0.02377 0.02482 0.02489 0.02506 Eigenvalues --- 0.02725 0.03616 0.04665 0.05111 0.05489 Eigenvalues --- 0.05579 0.06438 0.06521 0.07262 0.07430 Eigenvalues --- 0.07958 0.08354 0.09140 0.12025 0.12760 Eigenvalues --- 0.14459 0.15747 0.15893 0.15953 0.15983 Eigenvalues --- 0.16003 0.16004 0.16014 0.16072 0.16100 Eigenvalues --- 0.16147 0.16754 0.19892 0.21672 0.22089 Eigenvalues --- 0.22829 0.23004 0.23117 0.23690 0.23824 Eigenvalues --- 0.23927 0.24319 0.24705 0.24908 0.25010 Eigenvalues --- 0.25170 0.25721 0.25873 0.26221 0.26823 Eigenvalues --- 0.28694 0.29287 0.32980 0.33976 0.34745 Eigenvalues --- 0.34907 0.35409 0.35547 0.35776 0.35856 Eigenvalues --- 0.35879 0.35923 0.35958 0.36169 0.36336 Eigenvalues --- 0.36437 0.36549 0.36827 0.38323 0.40851 Eigenvalues --- 0.41184 0.41468 0.42199 0.42587 0.42969 Eigenvalues --- 0.43875 0.45356 0.45732 0.46257 0.46529 Eigenvalues --- 0.46878 0.47173 0.47557 0.47701 0.50140 Eigenvalues --- 0.50285 0.52204 0.52236 0.52571 0.53556 Eigenvalues --- 0.53878 0.54935 0.56178 0.57368 0.58264 Eigenvalues --- 0.60783 0.67272 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.00693884D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00833982D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 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2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 -0.00000 0.00000 -0.00005 -0.00005 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.353883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344307 7.762077 2 9 0 -0.192807 7.364484 1.408837 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753321 5.899694 5.089463 5 1 0 1.810233 5.708266 5.017227 6 7 0 4.879505 6.223233 1.535616 7 7 0 4.822752 8.231673 2.565755 8 7 0 4.702747 7.230427 3.465409 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129077 9.168660 15.927180 11 6 0 4.929747 7.575346 1.428888 12 6 0 4.726999 6.045097 2.832374 13 6 0 4.435488 7.514601 4.850571 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234063 17 6 0 0.555188 8.056932 2.292441 18 6 0 0.538572 9.448494 2.268195 19 6 0 1.343667 10.156654 3.144546 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584518 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796172 5.502945 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084644 6.438177 12.147068 27 6 0 0.722358 6.908533 13.395436 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744847 9.175776 12.537582 30 6 0 1.106560 8.695422 11.294145 31 6 0 0.175593 8.770777 14.882156 32 1 0 5.055359 8.089326 0.490444 33 1 0 4.634201 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202149 35 1 0 -0.146300 9.934165 1.579250 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217824 5.374843 12.011996 39 1 0 0.573366 6.221110 14.214719 40 1 0 0.611237 10.235634 12.696379 41 1 0 1.258351 9.376610 10.470369 42 1 0 4.713462 8.545393 5.033823 43 1 0 5.020866 6.851121 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153933 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631691 8 N 5.302517 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657670 4.713121 4.189885 4.254700 10 N 9.320713 14.630153 11.545485 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417647 6.559730 4.407526 4.361104 24 C 2.557299 8.559279 6.029032 4.879373 4.869717 25 C 3.983313 9.786909 7.035961 6.335607 6.300965 26 C 4.663072 10.853549 8.384120 7.272155 7.203741 27 C 6.038598 12.030128 9.399862 8.609980 8.533375 28 C 6.743146 12.242445 9.258685 9.102423 9.042736 29 C 6.300894 11.314103 8.061830 8.381000 8.349515 30 C 4.997515 10.058780 6.859167 7.001857 6.986985 31 C 8.165207 13.551520 10.503883 10.525427 10.457907 32 H 8.268945 5.376996 5.227159 5.589709 6.057396 33 H 5.025480 5.672013 5.465882 2.679097 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177871 5.087101 38 H 4.369674 10.880051 8.761952 7.110181 7.027724 39 H 6.720190 12.879633 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394992 5.925353 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902831 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715695 3.435968 5.579971 12.900091 17 C 4.757621 4.279875 4.388760 6.621077 13.697090 18 C 5.457351 4.463562 4.867597 6.861508 13.678156 19 C 5.528345 4.018032 4.466450 6.153795 12.905071 20 C 4.937297 3.327854 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353275 2.431061 5.370234 26 C 11.271649 10.439906 9.438726 3.704821 4.818496 27 C 12.585978 11.655295 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602239 14.045384 34 H 3.986574 4.119274 3.586221 5.785932 13.125072 35 H 6.247530 5.344450 5.863536 7.794847 14.368347 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130238 10.506590 9.414458 4.059820 5.615680 39 H 13.390388 12.561768 11.559334 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841857 3.482036 41 H 10.143291 8.746356 8.095643 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188161 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443660 10.009235 8.100969 7.267672 8.221861 27 C 12.702167 11.329649 9.336453 8.525510 9.416468 28 C 12.948794 11.758388 9.598533 8.809875 9.571104 29 C 11.978224 10.947591 8.687374 7.912676 8.567755 30 C 10.639297 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281898 3.495488 3.790416 2.785412 2.174664 35 H 5.599365 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850330 8.137439 7.309233 8.353952 39 H 13.575327 12.117815 10.211580 9.408161 10.342641 40 H 12.356497 11.480361 9.142517 8.407966 8.942006 41 H 9.923311 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431169 7.629149 8.223983 7.788536 6.641300 24 C 6.545362 7.634422 7.998951 7.393601 6.290128 25 C 7.850295 8.852045 9.098699 8.430205 7.405380 26 C 8.961193 10.000718 10.341776 9.743694 8.708896 27 C 10.185881 11.163479 11.414932 10.771122 9.793498 28 C 10.427593 11.304054 11.386104 10.646313 9.751999 29 C 9.496607 10.307798 10.275078 9.463078 8.612546 30 C 8.173998 9.041148 9.075104 8.282958 7.363496 31 C 11.786415 12.615648 12.637368 11.876723 11.035432 32 H 4.728555 4.847657 5.040744 5.009467 4.813610 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287606 8.493291 9.166440 8.800769 7.666934 38 H 8.996764 10.104575 10.582895 10.075377 8.996770 39 H 11.060518 12.062806 12.374840 11.774150 10.784651 40 H 9.915994 10.629761 10.458102 9.580199 8.822492 41 H 7.515787 8.313513 8.234009 7.367729 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632611 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049763 5.868278 7.063602 43 H 2.812450 3.524698 5.229460 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424563 13.664113 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472352 10.771197 9.400289 34 H 8.948231 10.227470 10.608995 9.791407 8.449731 35 H 11.198926 12.228299 12.148235 11.020633 9.873365 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408761 9.522631 8.511973 7.226610 43 H 7.750227 9.004300 9.370718 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891969 4.154575 0.000000 34 H 11.994200 5.009014 3.572628 0.000000 35 H 13.357559 5.625494 7.020646 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289211 6.989736 10.101445 38 H 4.566884 12.443522 9.311957 8.855053 11.466928 39 H 2.665426 14.557961 11.648825 11.033944 13.189382 40 H 2.667060 13.165930 11.391354 10.310416 11.146987 41 H 4.582931 10.755151 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746830 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424177 10.335935 8.854373 43 H 3.371640 6.048269 7.698202 9.818829 9.106248 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429212862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077302565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000049 -0.000027 0.000015 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3307 2629. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1218 918. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001156 -0.000000235 -0.000000562 2 9 -0.000001776 0.000002788 0.000000641 3 9 0.000000911 -0.000000040 0.000000335 4 8 -0.000001575 0.000000042 -0.000000584 5 1 -0.000001728 0.000000691 -0.000000341 6 7 -0.000002455 -0.000000374 -0.000001170 7 7 -0.000000871 -0.000000616 -0.000000646 8 7 -0.000001287 -0.000000789 -0.000000883 9 7 0.000000646 -0.000000278 0.000000070 10 7 0.000003685 -0.000000757 0.000001076 11 6 -0.000001653 -0.000000344 -0.000000860 12 6 -0.000002150 -0.000000590 -0.000001063 13 6 -0.000000690 -0.000000924 -0.000000649 14 6 -0.000000725 -0.000000040 -0.000000254 15 6 -0.000000520 0.000000751 0.000000135 16 6 -0.000001268 0.000001458 0.000000167 17 6 -0.000001102 0.000002148 0.000000597 18 6 -0.000000219 0.000002112 0.000000957 19 6 0.000000483 0.000001326 0.000000899 20 6 0.000000303 0.000000817 0.000000454 21 6 0.000000031 -0.000000209 -0.000000126 22 6 -0.000000055 -0.000000190 -0.000000123 23 6 -0.000000550 -0.000000362 -0.000000406 24 6 0.000000340 -0.000000396 0.000000033 25 6 0.000001102 -0.000000447 0.000000200 26 6 0.000000862 -0.000000599 0.000000024 27 6 0.000001529 -0.000000637 0.000000287 28 6 0.000002440 -0.000000634 0.000000625 29 6 0.000002641 -0.000000481 0.000000831 30 6 0.000001998 -0.000000430 0.000000576 31 6 0.000003096 -0.000000699 0.000000873 32 1 -0.000001605 -0.000000240 -0.000000755 33 1 -0.000002610 -0.000000670 -0.000001332 34 1 -0.000001932 0.000001456 -0.000000037 35 1 -0.000000150 0.000002720 0.000001250 36 1 0.000000721 -0.000000180 0.000000193 37 1 -0.000000912 -0.000000436 -0.000000544 38 1 0.000000171 -0.000000659 -0.000000262 39 1 0.000001345 -0.000000781 0.000000148 40 1 0.000003363 -0.000000444 0.000001101 41 1 0.000002160 -0.000000295 0.000000694 42 1 0.000000036 -0.000001116 -0.000000536 43 1 -0.000000872 -0.000001417 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000020 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 92 DE= 4.32D-11 DEPred=-5.35D-12 R=-8.07D+00 Trust test=-8.07D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00092 0.00349 0.00518 0.00612 0.00993 Eigenvalues --- 0.01171 0.01351 0.01517 0.01622 0.01840 Eigenvalues --- 0.01861 0.01876 0.01962 0.02078 0.02119 Eigenvalues --- 0.02124 0.02153 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02230 0.02254 0.02258 0.02288 Eigenvalues --- 0.02295 0.02378 0.02482 0.02488 0.02506 Eigenvalues --- 0.02725 0.03614 0.04660 0.05106 0.05486 Eigenvalues --- 0.05579 0.06443 0.06513 0.07260 0.07409 Eigenvalues --- 0.07955 0.08352 0.09134 0.11982 0.12750 Eigenvalues --- 0.14373 0.15746 0.15884 0.15952 0.15981 Eigenvalues --- 0.16003 0.16005 0.16014 0.16071 0.16097 Eigenvalues --- 0.16147 0.16749 0.19915 0.21633 0.22083 Eigenvalues --- 0.22829 0.23003 0.23110 0.23690 0.23822 Eigenvalues --- 0.23914 0.24304 0.24705 0.24903 0.25009 Eigenvalues --- 0.25170 0.25718 0.25872 0.26215 0.26829 Eigenvalues --- 0.28692 0.29285 0.32971 0.33938 0.34738 Eigenvalues --- 0.34908 0.35410 0.35547 0.35775 0.35857 Eigenvalues --- 0.35880 0.35923 0.35958 0.36166 0.36336 Eigenvalues --- 0.36436 0.36548 0.36825 0.38314 0.40847 Eigenvalues --- 0.41175 0.41473 0.42107 0.42584 0.42968 Eigenvalues --- 0.43857 0.45347 0.45715 0.46257 0.46522 Eigenvalues --- 0.46878 0.47173 0.47557 0.47698 0.50130 Eigenvalues --- 0.50286 0.52139 0.52227 0.52570 0.53549 Eigenvalues --- 0.53899 0.54915 0.56168 0.57374 0.58255 Eigenvalues --- 0.60782 0.67214 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.82163888D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21426596D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 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0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94792 D33 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 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D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.626931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344308 7.762072 2 9 0 -0.192794 7.364513 1.408815 3 9 0 2.988641 10.101256 4.849802 4 8 0 2.753298 5.899695 5.089459 5 1 0 1.810209 5.708275 5.017220 6 7 0 4.879505 6.223218 1.535625 7 7 0 4.822765 8.231658 2.565764 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899190 7.717135 8.766761 10 7 0 -0.129055 9.168654 15.927191 11 6 0 4.929761 7.575330 1.428897 12 6 0 4.726988 6.045082 2.832381 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057336 4.144989 16 6 0 1.276532 7.346206 3.234051 17 6 0 0.555201 8.056954 2.292425 18 6 0 0.538596 9.448516 2.268181 19 6 0 1.343691 10.156668 3.144538 20 6 0 2.093882 9.443101 4.035542 21 6 0 2.584505 7.821475 6.499729 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084713 6.438181 12.147086 27 6 0 0.722434 6.908535 13.395457 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744784 9.175768 12.537571 30 6 0 1.106491 8.695416 11.294132 31 6 0 0.175609 8.770772 14.882164 32 1 0 5.055384 8.089309 0.490454 33 1 0 4.634177 5.108348 3.353485 34 1 0 1.258244 6.267571 3.202136 35 1 0 -0.146266 9.934194 1.579231 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648494 4.628802 9.985845 38 1 0 1.217951 5.374853 12.012025 39 1 0 0.573498 6.221116 14.214753 40 1 0 0.611122 10.235621 12.696356 41 1 0 1.258226 9.376600 10.470342 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020850 6.851105 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200658 5.440433 4.153933 4.669823 7 N 6.484101 5.219798 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618897 2.865076 3.618253 9 N 2.598338 7.657683 4.713120 4.189885 4.254703 10 N 9.320711 14.630181 11.545489 11.681201 11.608722 11 C 7.235834 5.126930 4.674488 4.576512 5.108185 12 C 5.568775 5.288827 4.852255 3.001831 3.659858 13 C 4.246924 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479379 17 C 6.331794 1.348976 4.079336 4.160384 3.809967 18 C 7.063958 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843059 2.389683 2.694992 22 C 1.766721 6.672469 4.150845 2.852210 2.984232 23 C 1.677169 8.417664 6.559729 4.407526 4.361109 24 C 2.557299 8.559296 6.029031 4.879373 4.869721 25 C 3.983313 9.786929 7.035961 6.335607 6.300969 26 C 4.663071 10.853597 8.384116 7.272155 7.203756 27 C 6.038596 12.030176 9.399860 8.609980 8.533389 28 C 6.743145 12.242470 9.258687 9.102422 9.042740 29 C 6.300893 11.314101 8.061836 8.380999 8.349510 30 C 4.997514 10.058774 6.859173 7.001856 6.986978 31 C 8.165206 13.551546 10.503886 10.525427 10.457912 32 H 8.268944 5.376996 5.227166 5.589710 6.057399 33 H 5.025472 5.672008 5.465884 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435674 1.977879 35 H 8.059595 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623824 5.177872 5.087107 38 H 4.369672 10.880120 8.761944 7.110181 7.027748 39 H 6.720189 12.879698 10.420686 9.387536 9.294465 40 H 7.134681 11.674679 8.199943 9.014103 8.994655 41 H 4.954285 9.394957 5.925363 6.578602 6.595289 42 H 4.882744 6.213413 2.330155 3.293170 4.059347 43 H 3.902822 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520258 14.280273 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636940 12.034583 16 C 4.138497 3.715696 3.435966 5.579980 12.900108 17 C 4.757619 4.279876 4.388757 6.621089 13.697113 18 C 5.457350 4.463563 4.867595 6.861519 13.678181 19 C 5.528346 4.018034 4.466450 6.153803 12.905090 20 C 4.937299 3.327858 3.468025 5.039970 12.100747 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453264 7.934173 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264085 9.270736 8.353269 2.431061 5.370234 26 C 11.271635 10.439890 9.438706 3.704820 4.818496 27 C 12.585965 11.655282 10.702905 4.843904 3.498978 28 C 12.976308 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378691 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986571 4.119273 3.586218 5.785940 13.125087 35 H 6.247529 5.344450 5.863534 7.794860 14.368379 36 H 6.181735 4.673869 4.143966 2.545962 9.701691 37 H 9.186284 8.838222 7.655901 3.329687 7.685670 38 H 11.130214 10.506563 9.414425 4.059816 5.615680 39 H 13.390369 12.561747 11.559307 5.803115 3.480517 40 H 12.604777 11.152699 10.534842 4.841860 3.482035 41 H 10.143306 8.746381 8.095666 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612350 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426261 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424749 22 C 6.771309 5.503597 3.564745 2.556191 3.607865 23 C 8.788089 7.188153 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325550 9.034229 6.989847 6.140868 7.021121 26 C 11.443648 10.009216 8.100945 7.267669 8.221877 27 C 12.702156 11.329632 9.336432 8.525508 9.416484 28 C 12.948792 11.758381 9.598525 8.809876 9.571114 29 C 11.978233 10.947595 8.687382 7.912680 8.567757 30 C 10.639306 9.577760 7.348191 6.542541 7.240137 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281897 3.495483 3.790414 2.785412 2.174664 35 H 5.599365 6.359574 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626531 7.915493 6.516596 5.651035 6.785041 38 H 11.429008 9.850300 8.137401 7.309227 8.353972 39 H 13.575310 12.117791 10.211550 9.408158 10.342661 40 H 12.356514 11.480373 9.142536 8.407971 8.942004 41 H 9.923330 9.026060 6.718912 5.936233 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665603 6.082659 5.489169 4.282133 23 C 6.431180 7.629162 8.223996 7.788545 6.641305 24 C 6.545373 7.634436 7.998965 7.393612 6.290134 25 C 7.850308 8.852062 9.098717 8.430218 7.405387 26 C 8.961222 10.000758 10.341815 9.743720 8.708910 27 C 10.185909 11.163518 11.414971 10.771149 9.793513 28 C 10.427608 11.304075 11.386126 10.646330 9.752009 29 C 9.496606 10.307798 10.275080 9.463081 8.612550 30 C 8.173994 9.041144 9.075101 8.282958 7.363497 31 C 11.786431 12.615671 12.637392 11.876741 11.035443 32 H 4.728556 4.847658 5.040747 5.009471 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854926 4.842635 3.901277 2.687328 37 H 7.287618 8.493305 9.166453 8.800778 7.666939 38 H 8.996805 10.104629 10.582947 10.075410 8.996787 39 H 11.060556 12.062858 12.374891 11.774185 10.784669 40 H 9.915983 10.629746 10.458090 9.580194 8.822492 41 H 7.515767 8.313485 8.233984 7.367714 6.489175 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619593 6.097229 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250609 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606856 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667106 7.264844 8.713820 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010990 7.081356 9.173828 8.918120 9.959524 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684277 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524691 5.229448 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857842 12.841132 11.518705 33 H 9.575728 10.926280 11.472342 10.771198 9.400292 34 H 8.948260 10.227498 10.609009 9.791404 8.449726 35 H 11.198973 12.228346 12.148262 11.020635 9.873362 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258722 9.408737 9.522624 8.511985 7.226625 43 H 7.750189 9.004266 9.370704 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994214 5.009013 3.572622 0.000000 35 H 13.357589 5.625495 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828832 37 H 6.580216 10.665105 7.289202 6.989748 10.101461 38 H 4.566885 12.443503 9.311925 8.855096 11.466991 39 H 2.665426 14.557947 11.648798 11.033983 13.189444 40 H 2.667060 13.165947 11.391363 10.310403 11.146972 41 H 4.582931 10.755170 8.959055 7.905245 9.018613 42 H 10.845855 4.578993 3.826620 4.525708 6.122092 43 H 10.746817 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424133 10.335899 8.854400 43 H 3.371639 6.048258 7.698143 9.818781 9.106272 41 42 43 41 H 0.000000 42 H 6.495016 0.000000 43 H 6.738163 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426342078 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074431798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000061 0.000034 -0.000018 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3371 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3371 2670. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001139 -0.000000251 -0.000000544 2 9 -0.000001787 0.000002781 0.000000643 3 9 0.000000959 -0.000000005 0.000000384 4 8 -0.000001593 0.000000076 -0.000000595 5 1 -0.000001734 0.000000666 -0.000000341 6 7 -0.000002454 -0.000000375 -0.000001160 7 7 -0.000000905 -0.000000593 -0.000000635 8 7 -0.000001258 -0.000000735 -0.000000866 9 7 0.000000632 -0.000000293 0.000000107 10 7 0.000003675 -0.000000762 0.000001052 11 6 -0.000001644 -0.000000403 -0.000000819 12 6 -0.000002167 -0.000000590 -0.000001131 13 6 -0.000000679 -0.000000908 -0.000000695 14 6 -0.000000693 -0.000000034 -0.000000329 15 6 -0.000000508 0.000000670 0.000000196 16 6 -0.000001233 0.000001442 0.000000215 17 6 -0.000001095 0.000002111 0.000000588 18 6 -0.000000254 0.000002096 0.000000926 19 6 0.000000446 0.000001527 0.000000841 20 6 0.000000287 0.000000687 0.000000475 21 6 0.000000019 -0.000000136 -0.000000084 22 6 -0.000000112 -0.000000235 -0.000000103 23 6 -0.000000523 -0.000000371 -0.000000434 24 6 0.000000412 -0.000000363 -0.000000020 25 6 0.000001069 -0.000000452 0.000000185 26 6 0.000000850 -0.000000599 0.000000039 27 6 0.000001502 -0.000000690 0.000000264 28 6 0.000002432 -0.000000624 0.000000644 29 6 0.000002686 -0.000000471 0.000000800 30 6 0.000002004 -0.000000415 0.000000573 31 6 0.000003109 -0.000000689 0.000000920 32 1 -0.000001613 -0.000000240 -0.000000742 33 1 -0.000002600 -0.000000673 -0.000001337 34 1 -0.000001931 0.000001454 -0.000000049 35 1 -0.000000147 0.000002718 0.000001261 36 1 0.000000716 -0.000000195 0.000000190 37 1 -0.000000913 -0.000000423 -0.000000579 38 1 0.000000136 -0.000000640 -0.000000243 39 1 0.000001331 -0.000000783 0.000000145 40 1 0.000003375 -0.000000431 0.000001108 41 1 0.000002182 -0.000000299 0.000000711 42 1 0.000000039 -0.000001125 -0.000000531 43 1 -0.000000879 -0.000001428 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000018 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 93 DE= 4.55D-12 DEPred=-8.63D-12 R=-5.27D-01 Trust test=-5.27D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00328 0.00514 0.00616 0.01001 Eigenvalues --- 0.01171 0.01350 0.01522 0.01621 0.01840 Eigenvalues --- 0.01865 0.01876 0.01957 0.02081 0.02119 Eigenvalues --- 0.02124 0.02158 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02291 Eigenvalues --- 0.02295 0.02377 0.02483 0.02490 0.02506 Eigenvalues --- 0.02727 0.03617 0.04665 0.05110 0.05490 Eigenvalues --- 0.05579 0.06438 0.06522 0.07262 0.07434 Eigenvalues --- 0.07958 0.08355 0.09140 0.12030 0.12761 Eigenvalues --- 0.14473 0.15747 0.15893 0.15953 0.15983 Eigenvalues --- 0.16003 0.16005 0.16014 0.16073 0.16100 Eigenvalues --- 0.16148 0.16759 0.19891 0.21673 0.22090 Eigenvalues --- 0.22825 0.23004 0.23118 0.23690 0.23825 Eigenvalues --- 0.23927 0.24322 0.24707 0.24909 0.25010 Eigenvalues --- 0.25173 0.25724 0.25874 0.26223 0.26831 Eigenvalues --- 0.28699 0.29299 0.32978 0.33980 0.34746 Eigenvalues --- 0.34906 0.35407 0.35548 0.35776 0.35857 Eigenvalues --- 0.35880 0.35923 0.35958 0.36169 0.36337 Eigenvalues --- 0.36437 0.36551 0.36828 0.38318 0.40857 Eigenvalues --- 0.41190 0.41466 0.42211 0.42593 0.42969 Eigenvalues --- 0.43874 0.45351 0.45736 0.46258 0.46514 Eigenvalues --- 0.46879 0.47175 0.47554 0.47700 0.50144 Eigenvalues --- 0.50296 0.52208 0.52247 0.52572 0.53555 Eigenvalues --- 0.53876 0.54933 0.56188 0.57382 0.58275 Eigenvalues --- 0.60788 0.67262 1.28858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.90998339D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06773094D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 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A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94792 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99363 D34 1.18706 -0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09616 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 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0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00007 -0.00007 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.050994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233363 5.344307 7.762078 2 9 0 -0.192810 7.364480 1.408842 3 9 0 2.988630 10.101256 4.849797 4 8 0 2.753325 5.899694 5.089464 5 1 0 1.810237 5.708265 5.017228 6 7 0 4.879504 6.223236 1.535615 7 7 0 4.822749 8.231676 2.565754 8 7 0 4.702748 7.230429 3.465407 9 7 0 1.899202 7.717133 8.766762 10 7 0 -0.129081 9.168661 15.927178 11 6 0 4.929744 7.575348 1.428886 12 6 0 4.727001 6.045099 2.832372 13 6 0 4.435490 7.514603 4.850570 14 6 0 2.939412 7.292769 5.172215 15 6 0 2.056325 8.057327 4.144995 16 6 0 1.276531 7.346189 3.234065 17 6 0 0.555186 8.056929 2.292444 18 6 0 0.538568 9.448491 2.268197 19 6 0 1.343664 10.156652 3.144547 20 6 0 2.093869 9.443092 4.035546 21 6 0 2.584520 7.821475 6.499730 22 6 0 2.229493 7.105356 7.620685 23 6 0 1.796175 5.502945 9.373474 24 6 0 1.660173 6.848507 9.749190 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084634 6.438176 12.147066 27 6 0 0.722347 6.908532 13.395433 28 6 0 0.550618 8.280955 13.594273 29 6 0 0.744856 9.175777 12.537583 30 6 0 1.106569 8.695423 11.294147 31 6 0 0.175590 8.770778 14.882154 32 1 0 5.055353 8.089328 0.490442 33 1 0 4.634205 5.108363 3.353478 34 1 0 1.258252 6.267553 3.202151 35 1 0 -0.146305 9.934161 1.579253 36 1 0 2.592013 8.895555 6.618912 37 1 0 1.648525 4.628799 9.985849 38 1 0 1.217807 5.374842 12.011991 39 1 0 0.573346 6.221109 14.214714 40 1 0 0.611253 10.235635 12.696382 41 1 0 1.258368 9.376611 10.470373 42 1 0 4.713463 8.545395 5.033822 43 1 0 5.020869 6.851123 5.483610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094436 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822274 5.200662 5.440428 4.153933 4.669821 7 N 6.484104 5.219799 3.475080 4.011205 4.631690 8 N 5.302518 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657668 4.713121 4.189885 4.254700 10 N 9.320713 14.630148 11.545485 11.681201 11.608717 11 C 7.235837 5.126931 4.674481 4.576510 5.108182 12 C 5.568782 5.288832 4.852252 3.001833 3.659858 13 C 4.246931 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042416 2.343233 3.623847 2.777727 2.479376 17 C 6.331784 1.348976 4.079336 4.160384 3.809964 18 C 7.063948 2.369917 3.618503 5.045656 4.812858 19 C 6.728433 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672458 4.150846 2.852210 2.984230 23 C 1.677169 8.417644 6.559730 4.407526 4.361104 24 C 2.557299 8.559275 6.029032 4.879373 4.869716 25 C 3.983314 9.786905 7.035961 6.335607 6.300965 26 C 4.663073 10.853541 8.384121 7.272155 7.203739 27 C 6.038598 12.030120 9.399863 8.609980 8.533374 28 C 6.743147 12.242440 9.258685 9.102423 9.042735 29 C 6.300894 11.314102 8.061829 8.381000 8.349516 30 C 4.997515 10.058780 6.859166 7.001857 6.986986 31 C 8.165208 13.551514 10.503883 10.525427 10.457907 32 H 8.268945 5.376995 5.227158 5.589708 6.057395 33 H 5.025482 5.672014 5.465882 2.679097 3.332078 34 H 4.753541 2.554367 4.517325 2.435674 1.977876 35 H 8.059584 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189098 7.623824 5.177871 5.087100 38 H 4.369674 10.880041 8.761954 7.110181 7.027721 39 H 6.720190 12.879622 10.420691 9.387535 9.294442 40 H 7.134682 11.674700 8.199931 9.014104 8.994668 41 H 4.954286 9.394995 5.925351 6.578604 6.595309 42 H 4.882749 6.213417 2.330154 3.293170 4.059347 43 H 3.902832 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520263 14.280274 13.505519 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783003 14.311258 13 C 3.585207 2.425809 1.439048 4.670153 12.093902 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259472 3.190220 2.854673 4.636933 12.034571 16 C 4.138499 3.715695 3.435968 5.579969 12.900088 17 C 4.757620 4.279875 4.388760 6.621075 13.697085 18 C 5.457350 4.463561 4.867597 6.861506 13.678151 19 C 5.528344 4.018030 4.466450 6.153794 12.905067 20 C 4.937297 3.327853 3.468023 5.039964 12.100733 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791882 4.837248 1.340468 8.877946 23 C 8.453270 7.934177 6.807174 2.298117 7.752105 24 C 8.844087 7.969743 6.992071 1.332971 6.837549 25 C 10.264090 9.270739 8.353276 2.431061 5.370234 26 C 11.271652 10.439908 9.438729 3.704821 4.818496 27 C 12.585980 11.655298 10.702926 4.843905 3.498978 28 C 12.976313 11.827162 10.997168 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497890 8.738872 2.823649 4.818274 31 C 14.378696 13.174993 12.377800 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319808 33 H 2.146564 3.226629 2.126120 6.602240 14.045386 34 H 3.986575 4.119274 3.586221 5.785930 13.125069 35 H 6.247530 5.344449 5.863536 7.794844 14.368342 36 H 6.181733 4.673865 4.143965 2.545962 9.701688 37 H 9.186290 8.838226 7.655907 3.329687 7.685676 38 H 11.130241 10.506594 9.414463 4.059820 5.615679 39 H 13.390391 12.561771 11.559338 5.803117 3.480517 40 H 12.604763 11.152676 10.534823 4.841857 3.482036 41 H 10.143289 8.746353 8.095640 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937500 43 H 4.000112 3.234048 2.078033 4.612360 11.872703 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983226 3.592291 2.540239 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484909 4.662941 4.679197 3.815961 2.384400 18 C 4.847218 5.426263 5.059107 4.341026 2.785909 19 C 4.739893 5.333787 4.410252 3.854825 2.432271 20 C 4.280810 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424746 22 C 6.771309 5.503601 3.564750 2.556191 3.607860 23 C 8.788093 7.188162 5.609760 4.707550 5.824906 24 C 8.969162 7.608762 5.669439 4.773104 5.746754 25 C 10.325553 9.034237 6.989856 6.140868 7.021112 26 C 11.443662 10.009238 8.100973 7.267673 8.221859 27 C 12.702169 11.329652 9.336457 8.525510 9.416466 28 C 12.948794 11.758389 9.598534 8.809875 9.571103 29 C 11.978223 10.947591 8.687373 7.912676 8.567754 30 C 10.639296 9.577754 7.348179 6.542538 7.240136 31 C 14.318570 13.165937 10.970752 10.203241 10.923953 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599364 6.359577 6.127693 5.422913 3.867443 36 H 5.843313 5.198188 2.903872 2.186902 2.666431 37 H 9.626535 7.915500 6.516604 5.651035 6.785033 38 H 11.429035 9.850335 8.137445 7.309234 8.353949 39 H 13.575330 12.117819 10.211585 9.408162 10.342638 40 H 12.356495 11.480360 9.142514 8.407965 8.942006 41 H 9.923308 9.026042 6.718881 5.936226 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469200 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549831 4.677061 4.973829 4.272006 2.990416 22 C 4.495394 5.665593 6.082650 5.489163 4.282128 23 C 6.431167 7.629146 8.223980 7.788535 6.641299 24 C 6.545359 7.634419 7.998948 7.393600 6.290127 25 C 7.850292 8.852041 9.098696 8.430203 7.405378 26 C 8.961188 10.000712 10.341770 9.743690 8.708893 27 C 10.185876 11.163473 11.414926 10.771118 9.793495 28 C 10.427590 11.304050 11.386099 10.646310 9.751997 29 C 9.496606 10.307797 10.275077 9.463076 8.612545 30 C 8.173998 9.041148 9.075103 8.282957 7.363495 31 C 11.786412 12.615644 12.637363 11.876719 11.035430 32 H 4.728553 4.847655 5.040742 5.009465 4.813609 33 H 4.036842 5.143756 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842632 3.901276 2.687327 37 H 7.287604 8.493288 9.166437 8.800767 7.666932 38 H 8.996758 10.104566 10.582887 10.075372 8.996768 39 H 11.060512 12.062798 12.374832 11.774145 10.784648 40 H 9.915994 10.629762 10.458103 9.580199 8.822491 41 H 7.515790 8.313516 8.234012 7.367731 6.489181 42 H 4.060753 5.004499 5.088615 4.185815 2.943584 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788992 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502946 7.732661 9.809173 9.939382 11.272769 33 H 4.632611 5.289582 6.667118 7.264854 8.713831 34 H 3.879135 4.600942 6.241731 6.585041 7.952681 35 H 6.010986 7.081345 9.173809 8.918100 9.959499 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638505 3.393213 40 H 6.936890 6.179001 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049764 5.868280 7.063604 43 H 2.812451 3.524699 5.229462 5.430420 6.752151 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664114 13.857840 12.841120 11.518693 33 H 9.575753 10.926304 11.472354 10.771197 9.400290 34 H 8.948226 10.227465 10.608992 9.791406 8.449731 35 H 11.198919 12.228291 12.148230 11.020631 9.873365 36 H 6.234692 7.305145 7.293880 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291783 4.306134 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258753 9.408765 9.522632 8.511972 7.226608 43 H 7.750233 9.004306 9.370721 8.570113 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891971 4.154575 0.000000 34 H 11.994197 5.009013 3.572629 0.000000 35 H 13.357554 5.625492 7.020646 4.248599 0.000000 36 H 8.610217 6.654036 5.401522 4.512158 5.828829 37 H 6.580222 10.665106 7.289213 6.989734 10.101442 38 H 4.566884 12.443525 9.311963 8.855047 11.466919 39 H 2.665426 14.557963 11.648830 11.033938 13.189372 40 H 2.667060 13.165927 11.391353 10.310417 11.146988 41 H 4.582931 10.755148 8.959041 7.905269 9.018646 42 H 10.845863 4.578994 3.826620 4.525711 6.122096 43 H 10.746833 5.144519 2.779242 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944345 2.472205 42 H 2.671268 7.018272 8.424184 10.335940 8.854370 43 H 3.371640 6.048271 7.698211 9.818837 9.106246 41 42 43 41 H 0.000000 42 H 6.494974 0.000000 43 H 6.738123 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429972214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0078061905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000069 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3192 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001171 -0.000000226 -0.000000555 2 9 -0.000001772 0.000002786 0.000000634 3 9 0.000000904 -0.000000050 0.000000328 4 8 -0.000001565 0.000000024 -0.000000585 5 1 -0.000001729 0.000000698 -0.000000334 6 7 -0.000002456 -0.000000365 -0.000001192 7 7 -0.000000853 -0.000000629 -0.000000647 8 7 -0.000001310 -0.000000817 -0.000000908 9 7 0.000000653 -0.000000276 0.000000045 10 7 0.000003692 -0.000000756 0.000001076 11 6 -0.000001657 -0.000000323 -0.000000877 12 6 -0.000002132 -0.000000578 -0.000001015 13 6 -0.000000709 -0.000000933 -0.000000620 14 6 -0.000000740 -0.000000020 -0.000000228 15 6 -0.000000503 0.000000742 0.000000140 16 6 -0.000001275 0.000001470 0.000000145 17 6 -0.000001109 0.000002172 0.000000598 18 6 -0.000000213 0.000002096 0.000000968 19 6 0.000000487 0.000001298 0.000000908 20 6 0.000000307 0.000000849 0.000000445 21 6 0.000000037 -0.000000235 -0.000000164 22 6 -0.000000039 -0.000000181 -0.000000107 23 6 -0.000000541 -0.000000361 -0.000000422 24 6 0.000000311 -0.000000405 0.000000069 25 6 0.000001110 -0.000000436 0.000000198 26 6 0.000000866 -0.000000602 0.000000011 27 6 0.000001532 -0.000000620 0.000000298 28 6 0.000002450 -0.000000647 0.000000607 29 6 0.000002632 -0.000000477 0.000000841 30 6 0.000002002 -0.000000447 0.000000567 31 6 0.000003080 -0.000000696 0.000000885 32 1 -0.000001604 -0.000000241 -0.000000762 33 1 -0.000002617 -0.000000671 -0.000001328 34 1 -0.000001937 0.000001456 -0.000000030 35 1 -0.000000156 0.000002720 0.000001247 36 1 0.000000718 -0.000000172 0.000000196 37 1 -0.000000912 -0.000000441 -0.000000536 38 1 0.000000178 -0.000000664 -0.000000266 39 1 0.000001347 -0.000000782 0.000000150 40 1 0.000003362 -0.000000446 0.000001101 41 1 0.000002156 -0.000000292 0.000000692 42 1 0.000000040 -0.000001110 -0.000000538 43 1 -0.000000864 -0.000001413 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000028 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 94 DE= -9.09D-13 DEPred=-1.05D-11 R= 8.65D-02 Trust test= 8.65D-02 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00352 0.00518 0.00612 0.00991 Eigenvalues --- 0.01172 0.01351 0.01516 0.01622 0.01840 Eigenvalues --- 0.01860 0.01876 0.01964 0.02079 0.02119 Eigenvalues --- 0.02124 0.02152 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02230 0.02254 0.02258 0.02289 Eigenvalues --- 0.02296 0.02380 0.02482 0.02488 0.02506 Eigenvalues --- 0.02726 0.03613 0.04660 0.05104 0.05486 Eigenvalues --- 0.05578 0.06445 0.06512 0.07260 0.07404 Eigenvalues --- 0.07955 0.08351 0.09131 0.11975 0.12747 Eigenvalues --- 0.14352 0.15745 0.15881 0.15952 0.15980 Eigenvalues --- 0.16003 0.16005 0.16015 0.16071 0.16097 Eigenvalues --- 0.16147 0.16750 0.19920 0.21620 0.22082 Eigenvalues --- 0.22827 0.23003 0.23110 0.23690 0.23821 Eigenvalues --- 0.23910 0.24301 0.24708 0.24903 0.25009 Eigenvalues --- 0.25172 0.25719 0.25872 0.26215 0.26837 Eigenvalues --- 0.28694 0.29296 0.32967 0.33932 0.34737 Eigenvalues --- 0.34908 0.35408 0.35547 0.35775 0.35858 Eigenvalues --- 0.35880 0.35924 0.35958 0.36164 0.36337 Eigenvalues --- 0.36436 0.36550 0.36825 0.38310 0.40850 Eigenvalues --- 0.41175 0.41477 0.42088 0.42588 0.42968 Eigenvalues --- 0.43850 0.45339 0.45713 0.46257 0.46508 Eigenvalues --- 0.46877 0.47174 0.47554 0.47697 0.50133 Eigenvalues --- 0.50297 0.52127 0.52230 0.52570 0.53546 Eigenvalues --- 0.53908 0.54907 0.56171 0.57388 0.58261 Eigenvalues --- 0.60785 0.67190 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.45815661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45376 0.54624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 -0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 0.00000 2.53312 R14 2.51895 0.00000 -0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 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-0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.106745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233346 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292432 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217886 5.374848 12.012010 39 1 0 0.573431 6.221113 14.214736 40 1 0 0.611181 10.235627 12.696368 41 1 0 1.258290 9.376605 10.470356 42 1 0 4.713460 8.545385 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417657 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420688 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279877 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612353 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021118 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117802 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431176 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307799 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728557 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996785 10.104602 10.582921 10.075393 8.996779 39 H 11.060538 12.062832 12.374866 11.774168 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004497 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750207 9.004283 9.370710 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855075 11.466959 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905256 9.018629 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427412070 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075501793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000038 0.000021 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2003 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2487. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3315 2648. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000245 -0.000000556 2 9 -0.000001783 0.000002788 0.000000651 3 9 0.000000963 0.000000007 0.000000380 4 8 -0.000001590 0.000000079 -0.000000584 5 1 -0.000001734 0.000000671 -0.000000350 6 7 -0.000002453 -0.000000376 -0.000001146 7 7 -0.000000903 -0.000000606 -0.000000633 8 7 -0.000001251 -0.000000734 -0.000000845 9 7 0.000000637 -0.000000278 0.000000098 10 7 0.000003673 -0.000000760 0.000001066 11 6 -0.000001647 -0.000000394 -0.000000833 12 6 -0.000002174 -0.000000593 -0.000001137 13 6 -0.000000661 -0.000000912 -0.000000707 14 6 -0.000000702 -0.000000042 -0.000000309 15 6 -0.000000532 0.000000697 0.000000156 16 6 -0.000001242 0.000001439 0.000000214 17 6 -0.000001089 0.000002119 0.000000593 18 6 -0.000000238 0.000002126 0.000000937 19 6 0.000000442 0.000001444 0.000000841 20 6 0.000000272 0.000000711 0.000000458 21 6 0.000000020 -0.000000162 -0.000000073 22 6 -0.000000091 -0.000000221 -0.000000126 23 6 -0.000000550 -0.000000379 -0.000000406 24 6 0.000000394 -0.000000374 -0.000000036 25 6 0.000001082 -0.000000455 0.000000203 26 6 0.000000847 -0.000000606 0.000000058 27 6 0.000001510 -0.000000658 0.000000271 28 6 0.000002424 -0.000000618 0.000000664 29 6 0.000002669 -0.000000491 0.000000822 30 6 0.000002000 -0.000000394 0.000000583 31 6 0.000003125 -0.000000705 0.000000855 32 1 -0.000001611 -0.000000239 -0.000000744 33 1 -0.000002598 -0.000000673 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002715 0.000001263 36 1 0.000000722 -0.000000197 0.000000189 37 1 -0.000000913 -0.000000426 -0.000000559 38 1 0.000000152 -0.000000650 -0.000000256 39 1 0.000001335 -0.000000780 0.000000139 40 1 0.000003373 -0.000000438 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001127 -0.000000530 43 1 -0.000000883 -0.000001425 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000008 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 95 DE= -1.68D-11 DEPred=-1.11D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00328 0.00513 0.00616 0.01001 Eigenvalues --- 0.01170 0.01351 0.01522 0.01622 0.01840 Eigenvalues --- 0.01864 0.01877 0.01958 0.02081 0.02119 Eigenvalues --- 0.02124 0.02158 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02292 Eigenvalues --- 0.02296 0.02377 0.02483 0.02490 0.02506 Eigenvalues --- 0.02728 0.03618 0.04668 0.05110 0.05490 Eigenvalues --- 0.05579 0.06439 0.06527 0.07261 0.07437 Eigenvalues --- 0.07957 0.08354 0.09140 0.12030 0.12761 Eigenvalues --- 0.14473 0.15749 0.15894 0.15952 0.15984 Eigenvalues --- 0.16003 0.16005 0.16014 0.16073 0.16100 Eigenvalues --- 0.16148 0.16763 0.19887 0.21668 0.22090 Eigenvalues --- 0.22826 0.23003 0.23120 0.23693 0.23821 Eigenvalues --- 0.23932 0.24324 0.24712 0.24908 0.25009 Eigenvalues --- 0.25177 0.25723 0.25875 0.26223 0.26839 Eigenvalues --- 0.28702 0.29311 0.32977 0.33986 0.34745 Eigenvalues --- 0.34905 0.35407 0.35549 0.35776 0.35858 Eigenvalues --- 0.35880 0.35924 0.35958 0.36168 0.36338 Eigenvalues --- 0.36438 0.36554 0.36836 0.38327 0.40863 Eigenvalues --- 0.41198 0.41464 0.42228 0.42599 0.42969 Eigenvalues --- 0.43876 0.45348 0.45747 0.46259 0.46500 Eigenvalues --- 0.46881 0.47178 0.47552 0.47702 0.50156 Eigenvalues --- 0.50303 0.52207 0.52257 0.52573 0.53555 Eigenvalues --- 0.53871 0.54936 0.56195 0.57396 0.58282 Eigenvalues --- 0.60798 0.67285 1.28856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.34713352D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03585600D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 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0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08829 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.692234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192807 7.364485 1.408836 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810232 5.708266 5.017227 6 7 0 4.879506 6.223233 1.535617 7 7 0 4.822752 8.231673 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899199 7.717133 8.766762 10 7 0 -0.129075 9.168660 15.927181 11 6 0 4.929748 7.575345 1.428888 12 6 0 4.726999 6.045096 2.832374 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939409 7.292769 5.172215 15 6 0 2.056324 8.057329 4.144994 16 6 0 1.276531 7.346191 3.234062 17 6 0 0.555188 8.056933 2.292440 18 6 0 0.538572 9.448494 2.268194 19 6 0 1.343667 10.156654 3.144545 20 6 0 2.093870 9.443094 4.035545 21 6 0 2.584517 7.821475 6.499730 22 6 0 2.229489 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084646 6.438177 12.147069 27 6 0 0.722361 6.908533 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744846 9.175776 12.537582 30 6 0 1.106558 8.695422 11.294145 31 6 0 0.175594 8.770776 14.882156 32 1 0 5.055361 8.089325 0.490445 33 1 0 4.634200 5.108361 3.353479 34 1 0 1.258251 6.267556 3.202148 35 1 0 -0.146299 9.934166 1.579249 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217829 5.374844 12.011996 39 1 0 0.573370 6.221110 14.214720 40 1 0 0.611234 10.235633 12.696379 41 1 0 1.258347 9.376610 10.470368 42 1 0 4.713461 8.545392 5.033823 43 1 0 5.020866 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153934 4.669822 7 N 6.484103 5.219800 3.475082 4.011206 4.631692 8 N 5.302516 5.311677 3.618894 2.865077 3.618253 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320712 14.630155 11.545486 11.681201 11.608718 11 C 7.235836 5.126932 4.674482 4.576511 5.108184 12 C 5.568780 5.288831 4.852253 3.001832 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559280 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853551 8.384120 7.272155 7.203741 27 C 6.038597 12.030130 9.399862 8.609980 8.533376 28 C 6.743146 12.242447 9.258686 9.102423 9.042736 29 C 6.300894 11.314104 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859168 7.001857 6.986985 31 C 8.165207 13.551521 10.503883 10.525428 10.457908 32 H 8.268945 5.376997 5.227160 5.589709 6.057397 33 H 5.025480 5.672013 5.465882 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189103 7.623824 5.177871 5.087101 38 H 4.369674 10.880054 8.761952 7.110181 7.027725 39 H 6.720190 12.879635 10.420691 9.387535 9.294446 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394991 5.925353 6.578604 6.595307 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636935 12.034574 16 C 4.138499 3.715696 3.435968 5.579971 12.900092 17 C 4.757621 4.279876 4.388760 6.621078 13.697091 18 C 5.457351 4.463563 4.867597 6.861509 13.678157 19 C 5.528346 4.018032 4.466450 6.153795 12.905072 20 C 4.937298 3.327855 3.468024 5.039965 12.100736 21 C 5.697698 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986575 4.119275 3.586221 5.785933 13.125073 35 H 6.247531 5.344451 5.863536 7.794847 14.368349 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506589 9.414457 4.059820 5.615680 39 H 13.390387 12.561767 11.559332 5.803117 3.480517 40 H 12.604765 11.152680 10.534826 4.841858 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847221 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607861 23 C 8.788093 7.188160 5.609758 4.707550 5.824908 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009234 8.100968 7.267672 8.221862 27 C 12.702167 11.329648 9.336452 8.525510 9.416469 28 C 12.948794 11.758388 9.598532 8.809875 9.571105 29 C 11.978225 10.947591 8.687374 7.912677 8.567756 30 C 10.639298 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281899 3.495487 3.790416 2.785412 2.174664 35 H 5.599366 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429030 9.850329 8.137438 7.309233 8.353953 39 H 13.575326 12.117814 10.211579 9.408161 10.342642 40 H 12.356498 11.480362 9.142517 8.407966 8.942007 41 H 9.923311 9.026045 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788537 6.641300 24 C 6.545362 7.634422 7.998951 7.393602 6.290128 25 C 7.850296 8.852046 9.098700 8.430206 7.405380 26 C 8.961194 10.000720 10.341778 9.743695 8.708896 27 C 10.185882 11.163481 11.414934 10.771123 9.793499 28 C 10.427594 11.304055 11.386105 10.646314 9.751999 29 C 9.496607 10.307799 10.275079 9.463078 8.612546 30 C 8.173999 9.041149 9.075104 8.282958 7.363496 31 C 11.786416 12.615650 12.637369 11.876724 11.035432 32 H 4.728555 4.847658 5.040745 5.009468 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166441 8.800769 7.666934 38 H 8.996766 10.104577 10.582897 10.075378 8.996771 39 H 11.060520 12.062808 12.374842 11.774152 10.784652 40 H 9.915994 10.629761 10.458102 9.580200 8.822492 41 H 7.515787 8.313513 8.234009 7.367729 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632610 5.289581 6.667115 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585044 7.952684 35 H 6.010986 7.081347 9.173813 8.918104 9.959504 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518695 33 H 9.575748 10.926299 11.472351 10.771197 9.400289 34 H 8.948232 10.227471 10.608996 9.791407 8.449731 35 H 11.198928 12.228301 12.148236 11.020633 9.873366 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408760 9.522630 8.511973 7.226610 43 H 7.750225 9.004299 9.370717 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994201 5.009014 3.572627 0.000000 35 H 13.357561 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989737 10.101446 38 H 4.566884 12.443521 9.311956 8.855055 11.466930 39 H 2.665426 14.557960 11.648824 11.033946 13.189384 40 H 2.667060 13.165931 11.391354 10.310416 11.146987 41 H 4.582931 10.755152 8.959042 7.905267 9.018642 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746829 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104118 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424175 10.335933 8.854374 43 H 3.371640 6.048268 7.698199 9.818827 9.106249 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428842184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076931895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000028 -0.000015 0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2877 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 883. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2482 2404. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001146 -0.000000240 -0.000000575 2 9 -0.000001780 0.000002789 0.000000644 3 9 0.000000908 -0.000000041 0.000000333 4 8 -0.000001582 0.000000057 -0.000000585 5 1 -0.000001728 0.000000688 -0.000000344 6 7 -0.000002453 -0.000000382 -0.000001156 7 7 -0.000000882 -0.000000598 -0.000000645 8 7 -0.000001271 -0.000000770 -0.000000870 9 7 0.000000638 -0.000000284 0.000000098 10 7 0.000003681 -0.000000756 0.000001077 11 6 -0.000001652 -0.000000362 -0.000000843 12 6 -0.000002162 -0.000000602 -0.000001097 13 6 -0.000000675 -0.000000910 -0.000000665 14 6 -0.000000723 -0.000000070 -0.000000263 15 6 -0.000000529 0.000000780 0.000000132 16 6 -0.000001266 0.000001445 0.000000178 17 6 -0.000001097 0.000002124 0.000000598 18 6 -0.000000227 0.000002123 0.000000944 19 6 0.000000492 0.000001345 0.000000905 20 6 0.000000309 0.000000798 0.000000468 21 6 0.000000030 -0.000000189 -0.000000104 22 6 -0.000000065 -0.000000198 -0.000000138 23 6 -0.000000552 -0.000000363 -0.000000389 24 6 0.000000362 -0.000000383 0.000000010 25 6 0.000001095 -0.000000456 0.000000196 26 6 0.000000858 -0.000000598 0.000000032 27 6 0.000001529 -0.000000658 0.000000273 28 6 0.000002436 -0.000000622 0.000000634 29 6 0.000002650 -0.000000483 0.000000818 30 6 0.000001995 -0.000000422 0.000000581 31 6 0.000003103 -0.000000698 0.000000875 32 1 -0.000001607 -0.000000240 -0.000000750 33 1 -0.000002606 -0.000000669 -0.000001336 34 1 -0.000001930 0.000001452 -0.000000044 35 1 -0.000000151 0.000002723 0.000001248 36 1 0.000000722 -0.000000187 0.000000191 37 1 -0.000000914 -0.000000429 -0.000000554 38 1 0.000000166 -0.000000651 -0.000000256 39 1 0.000001343 -0.000000783 0.000000149 40 1 0.000003365 -0.000000442 0.000001102 41 1 0.000002164 -0.000000297 0.000000696 42 1 0.000000032 -0.000001120 -0.000000534 43 1 -0.000000877 -0.000001421 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000015 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 96 DE= 3.64D-12 DEPred=-1.69D-12 R=-2.15D+00 Trust test=-2.15D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00346 0.00518 0.00612 0.00994 Eigenvalues --- 0.01172 0.01351 0.01518 0.01622 0.01840 Eigenvalues --- 0.01863 0.01876 0.01962 0.02080 0.02119 Eigenvalues --- 0.02124 0.02155 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02230 0.02254 0.02258 0.02291 Eigenvalues --- 0.02296 0.02379 0.02482 0.02488 0.02506 Eigenvalues --- 0.02728 0.03615 0.04662 0.05104 0.05487 Eigenvalues --- 0.05578 0.06444 0.06514 0.07261 0.07414 Eigenvalues --- 0.07955 0.08351 0.09135 0.11979 0.12750 Eigenvalues --- 0.14382 0.15745 0.15884 0.15953 0.15981 Eigenvalues --- 0.16003 0.16005 0.16014 0.16072 0.16098 Eigenvalues --- 0.16148 0.16754 0.19922 0.21637 0.22084 Eigenvalues --- 0.22827 0.23003 0.23110 0.23692 0.23823 Eigenvalues --- 0.23919 0.24306 0.24712 0.24905 0.25008 Eigenvalues --- 0.25178 0.25721 0.25873 0.26218 0.26843 Eigenvalues --- 0.28698 0.29314 0.32973 0.33934 0.34740 Eigenvalues --- 0.34909 0.35409 0.35548 0.35775 0.35858 Eigenvalues --- 0.35880 0.35924 0.35958 0.36165 0.36338 Eigenvalues --- 0.36437 0.36552 0.36829 0.38323 0.40863 Eigenvalues --- 0.41179 0.41474 0.42125 0.42588 0.42968 Eigenvalues --- 0.43861 0.45342 0.45726 0.46258 0.46496 Eigenvalues --- 0.46885 0.47178 0.47551 0.47700 0.50141 Eigenvalues --- 0.50306 0.52148 0.52230 0.52571 0.53544 Eigenvalues --- 0.53907 0.54914 0.56176 0.57401 0.58261 Eigenvalues --- 0.60794 0.67197 1.28861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.45576022D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.07350827D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 -0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.116431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233338 5.344308 7.762073 2 9 0 -0.192796 7.364508 1.408818 3 9 0 2.988639 10.101256 4.849801 4 8 0 2.753302 5.899695 5.089460 5 1 0 1.810213 5.708273 5.017221 6 7 0 4.879505 6.223221 1.535624 7 7 0 4.822763 8.231661 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929759 7.575333 1.428896 12 6 0 4.726990 6.045085 2.832380 13 6 0 4.435480 7.514591 4.850577 14 6 0 2.939400 7.292769 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346203 3.234053 17 6 0 0.555199 8.056950 2.292427 18 6 0 0.538592 9.448512 2.268183 19 6 0 1.343686 10.156665 3.144539 20 6 0 2.093879 9.443100 4.035543 21 6 0 2.584507 7.821475 6.499729 22 6 0 2.229477 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373471 24 6 0 1.660163 6.848508 9.749190 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084701 6.438180 12.147083 27 6 0 0.722420 6.908535 13.395453 28 6 0 0.550627 8.280951 13.594278 29 6 0 0.744796 9.175770 12.537573 30 6 0 1.106504 8.695417 11.294134 31 6 0 0.175607 8.770773 14.882163 32 1 0 5.055381 8.089312 0.490453 33 1 0 4.634181 5.108350 3.353485 34 1 0 1.258246 6.267568 3.202138 35 1 0 -0.146273 9.934189 1.579233 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648499 4.628801 9.985846 38 1 0 1.217927 5.374851 12.012020 39 1 0 0.573474 6.221115 14.214747 40 1 0 0.611144 10.235623 12.696361 41 1 0 1.258250 9.376602 10.470348 42 1 0 4.713460 8.545381 5.033829 43 1 0 5.020852 6.851108 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200659 5.440432 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618896 2.865076 3.618253 9 N 2.598338 7.657681 4.713121 4.189885 4.254702 10 N 9.320711 14.630177 11.545488 11.681201 11.608721 11 C 7.235834 5.126931 4.674487 4.576512 5.108185 12 C 5.568775 5.288828 4.852255 3.001831 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160384 3.809967 18 C 7.063957 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417661 6.559729 4.407526 4.361108 24 C 2.557299 8.559293 6.029032 4.879373 4.869720 25 C 3.983313 9.786926 7.035961 6.335607 6.300969 26 C 4.663071 10.853589 8.384117 7.272155 7.203753 27 C 6.038596 12.030168 9.399860 8.609980 8.533387 28 C 6.743145 12.242466 9.258687 9.102422 9.042739 29 C 6.300893 11.314103 8.061835 8.380999 8.349511 30 C 4.997514 10.058776 6.859172 7.001856 6.986979 31 C 8.165206 13.551542 10.503885 10.525427 10.457911 32 H 8.268944 5.376996 5.227166 5.589710 6.057400 33 H 5.025473 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435674 1.977879 35 H 8.059594 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189116 7.623824 5.177872 5.087106 38 H 4.369673 10.880108 8.761946 7.110181 7.027743 39 H 6.720189 12.879686 10.420687 9.387535 9.294461 40 H 7.134681 11.674684 8.199941 9.014103 8.994657 41 H 4.954285 9.394965 5.925361 6.578603 6.595293 42 H 4.882744 6.213414 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435966 5.579979 12.900106 17 C 4.757619 4.279876 4.388758 6.621087 13.697110 18 C 5.457351 4.463564 4.867596 6.861518 13.678177 19 C 5.528346 4.018034 4.466450 6.153802 12.905087 20 C 4.937299 3.327858 3.468025 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271638 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500453 30 C 10.750620 9.497901 8.738880 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986572 4.119274 3.586218 5.785939 13.125085 35 H 6.247530 5.344451 5.863535 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685671 38 H 11.130218 10.506568 9.414431 4.059817 5.615680 39 H 13.390372 12.561750 11.559312 5.803115 3.480517 40 H 12.604774 11.152695 10.534839 4.841860 3.482035 41 H 10.143303 8.746376 8.095662 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937493 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662939 4.679195 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609752 4.707550 5.824912 24 C 8.969159 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443650 10.009220 8.100950 7.267670 8.221874 27 C 12.702158 11.329635 9.336436 8.525508 9.416481 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639305 9.577759 7.348188 6.542541 7.240137 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599366 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516597 5.651035 6.785040 38 H 11.429013 9.850305 8.137407 7.309228 8.353969 39 H 13.575313 12.117795 10.211555 9.408158 10.342658 40 H 12.356511 11.480371 9.142532 8.407970 8.942004 41 H 9.923326 9.026057 6.718906 5.936231 6.510572 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998963 7.393610 6.290133 25 C 7.850306 8.852060 9.098714 8.430216 7.405386 26 C 8.961217 10.000751 10.341808 9.743716 8.708907 27 C 10.185905 11.163512 11.414965 10.771145 9.793510 28 C 10.427606 11.304072 11.386122 10.646328 9.752007 29 C 9.496607 10.307799 10.275081 9.463081 8.612550 30 C 8.173996 9.041145 9.075102 8.282959 7.363497 31 C 11.786429 12.615667 12.637388 11.876738 11.035441 32 H 4.728556 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287616 8.493303 9.166451 8.800777 7.666938 38 H 8.996798 10.104620 10.582938 10.075404 8.996784 39 H 11.060550 12.062849 12.374882 11.774179 10.784666 40 H 9.915986 10.629750 10.458093 9.580196 8.822492 41 H 7.515771 8.313491 8.233990 7.367718 6.489177 42 H 4.060750 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667108 7.264845 8.713821 34 H 3.879137 4.600948 6.241742 6.585053 7.952693 35 H 6.010989 7.081354 9.173825 8.918117 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868272 7.063596 43 H 2.812448 3.524692 5.229449 5.430406 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664107 13.857841 12.841130 11.518703 33 H 9.575731 10.926283 11.472343 10.771197 9.400291 34 H 8.948255 10.227493 10.609007 9.791405 8.449727 35 H 11.198965 12.228338 12.148258 11.020635 9.873363 36 H 6.234688 7.305143 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258727 9.408741 9.522625 8.511983 7.226622 43 H 7.750195 9.004272 9.370706 8.570120 7.244699 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009014 3.572622 0.000000 35 H 13.357585 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665105 7.289203 6.989746 10.101459 38 H 4.566884 12.443506 9.311930 8.855088 11.466980 39 H 2.665426 14.557950 11.648803 11.033976 13.189433 40 H 2.667060 13.165944 11.391361 10.310406 11.146976 41 H 4.582931 10.755167 8.959052 7.905249 9.018619 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424141 10.335906 8.854395 43 H 3.371639 6.048260 7.698154 9.818790 9.106267 41 42 43 41 H 0.000000 42 H 6.495008 0.000000 43 H 6.738156 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426637585 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074727308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000047 0.000026 -0.000014 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1246. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3327 2714. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1246. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2897 1246. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000252 -0.000000552 2 9 -0.000001788 0.000002784 0.000000647 3 9 0.000000952 -0.000000006 0.000000376 4 8 -0.000001591 0.000000086 -0.000000589 5 1 -0.000001734 0.000000667 -0.000000345 6 7 -0.000002453 -0.000000379 -0.000001150 7 7 -0.000000908 -0.000000589 -0.000000637 8 7 -0.000001250 -0.000000729 -0.000000852 9 7 0.000000630 -0.000000292 0.000000116 10 7 0.000003674 -0.000000762 0.000001055 11 6 -0.000001645 -0.000000406 -0.000000818 12 6 -0.000002173 -0.000000596 -0.000001148 13 6 -0.000000668 -0.000000905 -0.000000702 14 6 -0.000000693 -0.000000057 -0.000000327 15 6 -0.000000524 0.000000699 0.000000177 16 6 -0.000001236 0.000001435 0.000000219 17 6 -0.000001091 0.000002107 0.000000592 18 6 -0.000000251 0.000002107 0.000000925 19 6 0.000000449 0.000001504 0.000000844 20 6 0.000000289 0.000000692 0.000000481 21 6 0.000000020 -0.000000136 -0.000000070 22 6 -0.000000108 -0.000000231 -0.000000121 23 6 -0.000000538 -0.000000370 -0.000000416 24 6 0.000000409 -0.000000363 -0.000000034 25 6 0.000001075 -0.000000459 0.000000191 26 6 0.000000850 -0.000000595 0.000000042 27 6 0.000001509 -0.000000691 0.000000260 28 6 0.000002429 -0.000000618 0.000000648 29 6 0.000002680 -0.000000476 0.000000798 30 6 0.000002001 -0.000000407 0.000000579 31 6 0.000003113 -0.000000690 0.000000911 32 1 -0.000001612 -0.000000240 -0.000000741 33 1 -0.000002598 -0.000000672 -0.000001339 34 1 -0.000001929 0.000001456 -0.000000053 35 1 -0.000000144 0.000002719 0.000001260 36 1 0.000000720 -0.000000197 0.000000188 37 1 -0.000000911 -0.000000423 -0.000000574 38 1 0.000000141 -0.000000643 -0.000000245 39 1 0.000001333 -0.000000783 0.000000146 40 1 0.000003372 -0.000000432 0.000001107 41 1 0.000002178 -0.000000300 0.000000710 42 1 0.000000035 -0.000001127 -0.000000530 43 1 -0.000000882 -0.000001429 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000013 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 97 DE= 2.27D-12 DEPred=-5.12D-12 R=-4.44D-01 Trust test=-4.44D-01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00331 0.00514 0.00615 0.01000 Eigenvalues --- 0.01171 0.01351 0.01521 0.01621 0.01840 Eigenvalues --- 0.01865 0.01876 0.01959 0.02081 0.02119 Eigenvalues --- 0.02124 0.02157 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02292 Eigenvalues --- 0.02296 0.02378 0.02483 0.02489 0.02506 Eigenvalues --- 0.02729 0.03618 0.04668 0.05109 0.05490 Eigenvalues --- 0.05578 0.06439 0.06521 0.07262 0.07432 Eigenvalues --- 0.07957 0.08354 0.09139 0.12027 0.12761 Eigenvalues --- 0.14455 0.15746 0.15891 0.15953 0.15983 Eigenvalues --- 0.16003 0.16005 0.16015 0.16073 0.16100 Eigenvalues --- 0.16148 0.16763 0.19897 0.21659 0.22089 Eigenvalues --- 0.22823 0.23004 0.23119 0.23691 0.23824 Eigenvalues --- 0.23928 0.24320 0.24714 0.24909 0.25009 Eigenvalues --- 0.25177 0.25726 0.25875 0.26225 0.26845 Eigenvalues --- 0.28704 0.29325 0.32975 0.33987 0.34747 Eigenvalues --- 0.34906 0.35408 0.35549 0.35776 0.35859 Eigenvalues --- 0.35880 0.35924 0.35958 0.36167 0.36338 Eigenvalues --- 0.36439 0.36555 0.36833 0.38322 0.40872 Eigenvalues --- 0.41188 0.41465 0.42207 0.42598 0.42969 Eigenvalues --- 0.43870 0.45345 0.45743 0.46259 0.46487 Eigenvalues --- 0.46885 0.47179 0.47548 0.47703 0.50153 Eigenvalues --- 0.50318 0.52210 0.52240 0.52575 0.53549 Eigenvalues --- 0.53884 0.54928 0.56193 0.57407 0.58287 Eigenvalues --- 0.60802 0.67268 1.28856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.90035954D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00901209D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 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2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 -0.00000 0.00000 -0.00005 -0.00005 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.232305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344307 7.762077 2 9 0 -0.192807 7.364484 1.408837 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753321 5.899694 5.089463 5 1 0 1.810233 5.708266 5.017227 6 7 0 4.879505 6.223233 1.535616 7 7 0 4.822752 8.231673 2.565755 8 7 0 4.702747 7.230427 3.465409 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129077 9.168660 15.927180 11 6 0 4.929747 7.575346 1.428888 12 6 0 4.726999 6.045097 2.832374 13 6 0 4.435488 7.514601 4.850571 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234063 17 6 0 0.555188 8.056932 2.292441 18 6 0 0.538572 9.448494 2.268195 19 6 0 1.343667 10.156654 3.144546 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584518 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796172 5.502945 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084645 6.438177 12.147068 27 6 0 0.722359 6.908533 13.395436 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744847 9.175776 12.537582 30 6 0 1.106559 8.695422 11.294145 31 6 0 0.175593 8.770777 14.882156 32 1 0 5.055359 8.089326 0.490444 33 1 0 4.634201 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202149 35 1 0 -0.146300 9.934165 1.579249 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217825 5.374843 12.011996 39 1 0 0.573366 6.221110 14.214719 40 1 0 0.611236 10.235634 12.696379 41 1 0 1.258350 9.376610 10.470369 42 1 0 4.713462 8.545393 5.033823 43 1 0 5.020866 6.851121 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153933 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631691 8 N 5.302517 5.311677 3.618894 2.865077 3.618252 9 N 2.598337 7.657670 4.713121 4.189885 4.254700 10 N 9.320713 14.630154 11.545485 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559279 6.029032 4.879373 4.869717 25 C 3.983313 9.786909 7.035961 6.335607 6.300965 26 C 4.663072 10.853549 8.384120 7.272155 7.203741 27 C 6.038597 12.030128 9.399862 8.609980 8.533375 28 C 6.743146 12.242445 9.258685 9.102423 9.042736 29 C 6.300894 11.314103 8.061830 8.381000 8.349515 30 C 4.997515 10.058780 6.859167 7.001857 6.986985 31 C 8.165207 13.551520 10.503883 10.525427 10.457908 32 H 8.268945 5.376996 5.227159 5.589709 6.057396 33 H 5.025480 5.672013 5.465882 2.679097 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177871 5.087101 38 H 4.369674 10.880052 8.761952 7.110181 7.027724 39 H 6.720190 12.879633 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394991 5.925353 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715695 3.435968 5.579971 12.900091 17 C 4.757621 4.279875 4.388760 6.621077 13.697090 18 C 5.457351 4.463563 4.867597 6.861508 13.678156 19 C 5.528345 4.018032 4.466450 6.153795 12.905071 20 C 4.937297 3.327854 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439906 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602239 14.045383 34 H 3.986574 4.119274 3.586221 5.785932 13.125072 35 H 6.247530 5.344450 5.863536 7.794847 14.368347 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130238 10.506590 9.414458 4.059820 5.615680 39 H 13.390388 12.561767 11.559333 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841857 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188161 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443660 10.009235 8.100969 7.267672 8.221861 27 C 12.702167 11.329649 9.336453 8.525510 9.416468 28 C 12.948794 11.758388 9.598532 8.809875 9.571104 29 C 11.978224 10.947591 8.687374 7.912676 8.567755 30 C 10.639297 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281898 3.495487 3.790416 2.785412 2.174664 35 H 5.599365 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850330 8.137439 7.309233 8.353953 39 H 13.575327 12.117815 10.211580 9.408161 10.342641 40 H 12.356497 11.480361 9.142517 8.407966 8.942006 41 H 9.923311 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788536 6.641300 24 C 6.545362 7.634422 7.998951 7.393602 6.290128 25 C 7.850295 8.852045 9.098699 8.430205 7.405380 26 C 8.961193 10.000719 10.341777 9.743694 8.708896 27 C 10.185881 11.163480 11.414933 10.771122 9.793498 28 C 10.427593 11.304054 11.386104 10.646313 9.751999 29 C 9.496607 10.307798 10.275078 9.463078 8.612546 30 C 8.173998 9.041148 9.075104 8.282958 7.363496 31 C 11.786415 12.615648 12.637368 11.876723 11.035432 32 H 4.728555 4.847657 5.040744 5.009467 4.813610 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493291 9.166440 8.800769 7.666934 38 H 8.996764 10.104575 10.582895 10.075377 8.996770 39 H 11.060519 12.062807 12.374840 11.774150 10.784651 40 H 9.915994 10.629761 10.458102 9.580199 8.822492 41 H 7.515787 8.313513 8.234009 7.367729 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632611 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049763 5.868278 7.063602 43 H 2.812450 3.524698 5.229460 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472352 10.771197 9.400289 34 H 8.948231 10.227470 10.608995 9.791407 8.449731 35 H 11.198926 12.228299 12.148235 11.020633 9.873365 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408761 9.522631 8.511973 7.226610 43 H 7.750226 9.004300 9.370718 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891969 4.154575 0.000000 34 H 11.994200 5.009014 3.572628 0.000000 35 H 13.357560 5.625494 7.020645 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989736 10.101446 38 H 4.566884 12.443522 9.311957 8.855053 11.466929 39 H 2.665426 14.557961 11.648825 11.033945 13.189382 40 H 2.667060 13.165930 11.391354 10.310416 11.146987 41 H 4.582931 10.755151 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746830 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424177 10.335934 8.854374 43 H 3.371640 6.048269 7.698202 9.818829 9.106248 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429185456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077275159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000049 -0.000027 0.000015 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3192 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2647 587. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001156 -0.000000236 -0.000000562 2 9 -0.000001776 0.000002788 0.000000641 3 9 0.000000912 -0.000000040 0.000000335 4 8 -0.000001576 0.000000043 -0.000000584 5 1 -0.000001728 0.000000691 -0.000000341 6 7 -0.000002455 -0.000000374 -0.000001169 7 7 -0.000000872 -0.000000615 -0.000000645 8 7 -0.000001287 -0.000000788 -0.000000883 9 7 0.000000646 -0.000000278 0.000000071 10 7 0.000003685 -0.000000757 0.000001076 11 6 -0.000001653 -0.000000345 -0.000000859 12 6 -0.000002151 -0.000000590 -0.000001064 13 6 -0.000000689 -0.000000924 -0.000000650 14 6 -0.000000725 -0.000000040 -0.000000255 15 6 -0.000000521 0.000000751 0.000000135 16 6 -0.000001268 0.000001458 0.000000168 17 6 -0.000001102 0.000002147 0.000000597 18 6 -0.000000220 0.000002113 0.000000956 19 6 0.000000483 0.000001327 0.000000898 20 6 0.000000303 0.000000816 0.000000455 21 6 0.000000031 -0.000000208 -0.000000125 22 6 -0.000000055 -0.000000191 -0.000000123 23 6 -0.000000550 -0.000000362 -0.000000406 24 6 0.000000341 -0.000000396 0.000000032 25 6 0.000001101 -0.000000448 0.000000200 26 6 0.000000862 -0.000000600 0.000000025 27 6 0.000001529 -0.000000638 0.000000287 28 6 0.000002440 -0.000000633 0.000000625 29 6 0.000002642 -0.000000481 0.000000830 30 6 0.000001998 -0.000000429 0.000000576 31 6 0.000003096 -0.000000699 0.000000873 32 1 -0.000001606 -0.000000240 -0.000000755 33 1 -0.000002610 -0.000000670 -0.000001332 34 1 -0.000001932 0.000001456 -0.000000037 35 1 -0.000000150 0.000002720 0.000001251 36 1 0.000000720 -0.000000181 0.000000193 37 1 -0.000000912 -0.000000435 -0.000000545 38 1 0.000000171 -0.000000658 -0.000000262 39 1 0.000001345 -0.000000781 0.000000147 40 1 0.000003363 -0.000000444 0.000001101 41 1 0.000002161 -0.000000295 0.000000695 42 1 0.000000036 -0.000001116 -0.000000536 43 1 -0.000000872 -0.000001417 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000020 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 98 DE= 7.73D-12 DEPred=-5.23D-12 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00092 0.00348 0.00518 0.00612 0.00992 Eigenvalues --- 0.01171 0.01351 0.01517 0.01622 0.01840 Eigenvalues --- 0.01861 0.01876 0.01964 0.02080 0.02119 Eigenvalues --- 0.02124 0.02153 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02230 0.02254 0.02258 0.02290 Eigenvalues --- 0.02297 0.02380 0.02482 0.02488 0.02506 Eigenvalues --- 0.02729 0.03615 0.04663 0.05104 0.05487 Eigenvalues --- 0.05578 0.06444 0.06513 0.07260 0.07411 Eigenvalues --- 0.07955 0.08352 0.09133 0.11983 0.12751 Eigenvalues --- 0.14371 0.15746 0.15882 0.15952 0.15981 Eigenvalues --- 0.16003 0.16005 0.16015 0.16073 0.16097 Eigenvalues --- 0.16148 0.16757 0.19919 0.21621 0.22083 Eigenvalues --- 0.22824 0.23003 0.23113 0.23690 0.23822 Eigenvalues --- 0.23915 0.24305 0.24714 0.24905 0.25008 Eigenvalues --- 0.25178 0.25722 0.25874 0.26219 0.26851 Eigenvalues --- 0.28701 0.29323 0.32965 0.33948 0.34740 Eigenvalues --- 0.34908 0.35409 0.35548 0.35775 0.35859 Eigenvalues --- 0.35881 0.35924 0.35958 0.36164 0.36339 Eigenvalues --- 0.36438 0.36554 0.36832 0.38314 0.40867 Eigenvalues --- 0.41179 0.41470 0.42116 0.42594 0.42968 Eigenvalues --- 0.43852 0.45337 0.45726 0.46259 0.46482 Eigenvalues --- 0.46885 0.47178 0.47548 0.47701 0.50143 Eigenvalues --- 0.50319 0.52149 0.52228 0.52574 0.53543 Eigenvalues --- 0.53905 0.54908 0.56182 0.57413 0.58277 Eigenvalues --- 0.60800 0.67210 1.28858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-7.58774992D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21257577D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 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-0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 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0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94792 D33 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 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D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.425395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344308 7.762072 2 9 0 -0.192794 7.364513 1.408815 3 9 0 2.988641 10.101256 4.849802 4 8 0 2.753298 5.899695 5.089459 5 1 0 1.810209 5.708275 5.017220 6 7 0 4.879505 6.223218 1.535625 7 7 0 4.822764 8.231658 2.565764 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899190 7.717135 8.766761 10 7 0 -0.129055 9.168654 15.927190 11 6 0 4.929761 7.575330 1.428897 12 6 0 4.726988 6.045082 2.832381 13 6 0 4.435479 7.514589 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057336 4.144989 16 6 0 1.276532 7.346206 3.234051 17 6 0 0.555201 8.056954 2.292425 18 6 0 0.538596 9.448516 2.268181 19 6 0 1.343690 10.156668 3.144538 20 6 0 2.093882 9.443101 4.035542 21 6 0 2.584505 7.821475 6.499729 22 6 0 2.229475 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084713 6.438181 12.147086 27 6 0 0.722434 6.908535 13.395457 28 6 0 0.550628 8.280951 13.594279 29 6 0 0.744784 9.175768 12.537571 30 6 0 1.106491 8.695416 11.294132 31 6 0 0.175609 8.770772 14.882164 32 1 0 5.055384 8.089309 0.490454 33 1 0 4.634177 5.108348 3.353485 34 1 0 1.258244 6.267570 3.202136 35 1 0 -0.146266 9.934194 1.579231 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648494 4.628802 9.985845 38 1 0 1.217950 5.374853 12.012025 39 1 0 0.573498 6.221116 14.214753 40 1 0 0.611123 10.235621 12.696357 41 1 0 1.258227 9.376600 10.470342 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020850 6.851105 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200658 5.440433 4.153933 4.669823 7 N 6.484101 5.219798 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618897 2.865076 3.618253 9 N 2.598338 7.657683 4.713120 4.189885 4.254703 10 N 9.320711 14.630181 11.545489 11.681201 11.608722 11 C 7.235834 5.126930 4.674488 4.576512 5.108185 12 C 5.568775 5.288827 4.852255 3.001831 3.659858 13 C 4.246924 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479379 17 C 6.331794 1.348976 4.079336 4.160384 3.809967 18 C 7.063958 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843059 2.389683 2.694992 22 C 1.766721 6.672469 4.150845 2.852210 2.984232 23 C 1.677169 8.417664 6.559729 4.407526 4.361109 24 C 2.557299 8.559296 6.029031 4.879373 4.869721 25 C 3.983313 9.786929 7.035961 6.335607 6.300969 26 C 4.663071 10.853597 8.384116 7.272155 7.203756 27 C 6.038596 12.030176 9.399860 8.609980 8.533389 28 C 6.743145 12.242470 9.258687 9.102422 9.042740 29 C 6.300893 11.314101 8.061836 8.380999 8.349510 30 C 4.997514 10.058774 6.859173 7.001856 6.986978 31 C 8.165206 13.551546 10.503886 10.525427 10.457912 32 H 8.268944 5.376996 5.227166 5.589710 6.057399 33 H 5.025472 5.672008 5.465884 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435674 1.977879 35 H 8.059595 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623824 5.177872 5.087107 38 H 4.369672 10.880120 8.761944 7.110181 7.027748 39 H 6.720189 12.879697 10.420686 9.387536 9.294465 40 H 7.134681 11.674679 8.199943 9.014103 8.994655 41 H 4.954285 9.394958 5.925363 6.578602 6.595289 42 H 4.882744 6.213413 2.330155 3.293170 4.059347 43 H 3.902822 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520258 14.280273 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636940 12.034583 16 C 4.138497 3.715696 3.435966 5.579980 12.900108 17 C 4.757619 4.279876 4.388757 6.621089 13.697113 18 C 5.457350 4.463563 4.867595 6.861519 13.678181 19 C 5.528346 4.018034 4.466450 6.153803 12.905090 20 C 4.937299 3.327858 3.468025 5.039970 12.100746 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453264 7.934173 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264085 9.270736 8.353269 2.431061 5.370234 26 C 11.271635 10.439890 9.438706 3.704820 4.818496 27 C 12.585965 11.655282 10.702905 4.843904 3.498978 28 C 12.976308 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378691 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986571 4.119273 3.586218 5.785940 13.125087 35 H 6.247529 5.344450 5.863534 7.794860 14.368378 36 H 6.181735 4.673869 4.143966 2.545962 9.701691 37 H 9.186284 8.838222 7.655901 3.329687 7.685670 38 H 11.130214 10.506563 9.414426 4.059816 5.615680 39 H 13.390369 12.561747 11.559307 5.803115 3.480517 40 H 12.604777 11.152699 10.534842 4.841860 3.482035 41 H 10.143306 8.746381 8.095666 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612350 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426261 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424749 22 C 6.771309 5.503597 3.564745 2.556191 3.607865 23 C 8.788089 7.188153 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325550 9.034229 6.989847 6.140868 7.021121 26 C 11.443648 10.009217 8.100946 7.267669 8.221876 27 C 12.702156 11.329632 9.336432 8.525508 9.416484 28 C 12.948792 11.758381 9.598526 8.809876 9.571114 29 C 11.978233 10.947595 8.687382 7.912680 8.567757 30 C 10.639306 9.577760 7.348191 6.542541 7.240137 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281897 3.495483 3.790414 2.785412 2.174664 35 H 5.599365 6.359574 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626531 7.915493 6.516596 5.651035 6.785041 38 H 11.429009 9.850300 8.137401 7.309227 8.353972 39 H 13.575310 12.117791 10.211550 9.408158 10.342661 40 H 12.356514 11.480373 9.142536 8.407971 8.942004 41 H 9.923330 9.026060 6.718912 5.936232 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665603 6.082659 5.489169 4.282133 23 C 6.431180 7.629162 8.223996 7.788545 6.641305 24 C 6.545373 7.634436 7.998965 7.393612 6.290134 25 C 7.850308 8.852062 9.098717 8.430218 7.405387 26 C 8.961222 10.000757 10.341815 9.743720 8.708909 27 C 10.185909 11.163518 11.414971 10.771149 9.793512 28 C 10.427608 11.304074 11.386126 10.646330 9.752009 29 C 9.496606 10.307798 10.275080 9.463081 8.612550 30 C 8.173994 9.041144 9.075101 8.282958 7.363497 31 C 11.786431 12.615671 12.637392 11.876741 11.035443 32 H 4.728556 4.847658 5.040747 5.009471 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854926 4.842635 3.901277 2.687328 37 H 7.287618 8.493305 9.166453 8.800778 7.666939 38 H 8.996805 10.104629 10.582946 10.075410 8.996787 39 H 11.060556 12.062858 12.374891 11.774185 10.784669 40 H 9.915983 10.629746 10.458090 9.580194 8.822492 41 H 7.515767 8.313486 8.233984 7.367715 6.489175 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619593 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606856 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667106 7.264844 8.713820 34 H 3.879137 4.600949 6.241743 6.585054 7.952695 35 H 6.010990 7.081356 9.173828 8.918120 9.959524 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684277 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524691 5.229448 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857842 12.841132 11.518705 33 H 9.575728 10.926280 11.472342 10.771198 9.400292 34 H 8.948260 10.227498 10.609009 9.791404 8.449726 35 H 11.198972 12.228346 12.148262 11.020635 9.873362 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291777 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258722 9.408737 9.522624 8.511985 7.226625 43 H 7.750189 9.004266 9.370704 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994214 5.009013 3.572622 0.000000 35 H 13.357589 5.625495 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828832 37 H 6.580216 10.665105 7.289202 6.989748 10.101461 38 H 4.566885 12.443503 9.311925 8.855096 11.466991 39 H 2.665426 14.557947 11.648798 11.033983 13.189444 40 H 2.667060 13.165947 11.391363 10.310404 11.146972 41 H 4.582931 10.755170 8.959055 7.905245 9.018613 42 H 10.845855 4.578993 3.826620 4.525708 6.122092 43 H 10.746817 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424133 10.335900 8.854400 43 H 3.371639 6.048259 7.698144 9.818782 9.106272 41 42 43 41 H 0.000000 42 H 6.495016 0.000000 43 H 6.738163 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426353343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074443063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000060 0.000033 -0.000018 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2054 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001138 -0.000000251 -0.000000544 2 9 -0.000001787 0.000002782 0.000000644 3 9 0.000000958 -0.000000005 0.000000384 4 8 -0.000001592 0.000000077 -0.000000595 5 1 -0.000001734 0.000000667 -0.000000341 6 7 -0.000002454 -0.000000376 -0.000001160 7 7 -0.000000905 -0.000000592 -0.000000635 8 7 -0.000001258 -0.000000735 -0.000000866 9 7 0.000000632 -0.000000293 0.000000107 10 7 0.000003675 -0.000000762 0.000001052 11 6 -0.000001645 -0.000000403 -0.000000818 12 6 -0.000002167 -0.000000590 -0.000001132 13 6 -0.000000679 -0.000000908 -0.000000696 14 6 -0.000000693 -0.000000034 -0.000000329 15 6 -0.000000508 0.000000672 0.000000196 16 6 -0.000001234 0.000001442 0.000000215 17 6 -0.000001095 0.000002111 0.000000588 18 6 -0.000000253 0.000002096 0.000000926 19 6 0.000000446 0.000001525 0.000000842 20 6 0.000000287 0.000000687 0.000000474 21 6 0.000000019 -0.000000137 -0.000000083 22 6 -0.000000111 -0.000000234 -0.000000104 23 6 -0.000000524 -0.000000371 -0.000000433 24 6 0.000000412 -0.000000363 -0.000000020 25 6 0.000001070 -0.000000452 0.000000186 26 6 0.000000850 -0.000000599 0.000000038 27 6 0.000001503 -0.000000689 0.000000264 28 6 0.000002432 -0.000000624 0.000000644 29 6 0.000002685 -0.000000471 0.000000800 30 6 0.000002005 -0.000000415 0.000000573 31 6 0.000003110 -0.000000689 0.000000920 32 1 -0.000001613 -0.000000240 -0.000000742 33 1 -0.000002600 -0.000000673 -0.000001337 34 1 -0.000001931 0.000001454 -0.000000049 35 1 -0.000000147 0.000002718 0.000001261 36 1 0.000000716 -0.000000195 0.000000190 37 1 -0.000000913 -0.000000423 -0.000000579 38 1 0.000000137 -0.000000641 -0.000000243 39 1 0.000001331 -0.000000783 0.000000145 40 1 0.000003375 -0.000000431 0.000001108 41 1 0.000002182 -0.000000299 0.000000711 42 1 0.000000039 -0.000001125 -0.000000531 43 1 -0.000000879 -0.000001428 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000018 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 99 DE= 6.37D-12 DEPred=-8.43D-12 R=-7.56D-01 Trust test=-7.56D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00328 0.00514 0.00616 0.01000 Eigenvalues --- 0.01171 0.01350 0.01522 0.01621 0.01840 Eigenvalues --- 0.01866 0.01876 0.01958 0.02082 0.02119 Eigenvalues --- 0.02124 0.02157 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02293 Eigenvalues --- 0.02298 0.02379 0.02483 0.02490 0.02506 Eigenvalues --- 0.02730 0.03619 0.04668 0.05109 0.05490 Eigenvalues --- 0.05578 0.06439 0.06522 0.07262 0.07436 Eigenvalues --- 0.07957 0.08354 0.09139 0.12031 0.12762 Eigenvalues --- 0.14470 0.15747 0.15892 0.15952 0.15984 Eigenvalues --- 0.16003 0.16005 0.16015 0.16074 0.16101 Eigenvalues --- 0.16149 0.16767 0.19895 0.21661 0.22090 Eigenvalues --- 0.22820 0.23004 0.23121 0.23691 0.23826 Eigenvalues --- 0.23928 0.24322 0.24716 0.24910 0.25009 Eigenvalues --- 0.25180 0.25728 0.25876 0.26226 0.26852 Eigenvalues --- 0.28707 0.29336 0.32972 0.33990 0.34749 Eigenvalues --- 0.34906 0.35406 0.35550 0.35777 0.35859 Eigenvalues --- 0.35881 0.35925 0.35958 0.36167 0.36339 Eigenvalues --- 0.36440 0.36557 0.36835 0.38318 0.40877 Eigenvalues --- 0.41193 0.41463 0.42218 0.42604 0.42969 Eigenvalues --- 0.43870 0.45340 0.45747 0.46260 0.46475 Eigenvalues --- 0.46887 0.47180 0.47545 0.47703 0.50157 Eigenvalues --- 0.50329 0.52212 0.52253 0.52577 0.53549 Eigenvalues --- 0.53881 0.54926 0.56201 0.57420 0.58296 Eigenvalues --- 0.60806 0.67258 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-7.69468435D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06741426D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 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A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94792 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99363 D34 1.18706 -0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09616 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 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0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00007 -0.00007 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.027009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233363 5.344307 7.762078 2 9 0 -0.192810 7.364480 1.408841 3 9 0 2.988630 10.101256 4.849797 4 8 0 2.753324 5.899694 5.089464 5 1 0 1.810237 5.708265 5.017228 6 7 0 4.879504 6.223236 1.535615 7 7 0 4.822749 8.231675 2.565754 8 7 0 4.702748 7.230429 3.465407 9 7 0 1.899202 7.717133 8.766762 10 7 0 -0.129081 9.168661 15.927178 11 6 0 4.929744 7.575348 1.428886 12 6 0 4.727000 6.045099 2.832372 13 6 0 4.435489 7.514603 4.850570 14 6 0 2.939412 7.292769 5.172215 15 6 0 2.056324 8.057327 4.144995 16 6 0 1.276531 7.346189 3.234065 17 6 0 0.555186 8.056929 2.292444 18 6 0 0.538569 9.448491 2.268197 19 6 0 1.343664 10.156652 3.144547 20 6 0 2.093869 9.443092 4.035546 21 6 0 2.584520 7.821475 6.499730 22 6 0 2.229493 7.105356 7.620685 23 6 0 1.796175 5.502945 9.373474 24 6 0 1.660173 6.848507 9.749190 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084635 6.438176 12.147066 27 6 0 0.722348 6.908532 13.395433 28 6 0 0.550618 8.280955 13.594273 29 6 0 0.744855 9.175777 12.537583 30 6 0 1.106569 8.695423 11.294147 31 6 0 0.175590 8.770778 14.882154 32 1 0 5.055353 8.089328 0.490442 33 1 0 4.634205 5.108363 3.353478 34 1 0 1.258252 6.267553 3.202151 35 1 0 -0.146304 9.934161 1.579253 36 1 0 2.592013 8.895555 6.618912 37 1 0 1.648525 4.628799 9.985849 38 1 0 1.217808 5.374842 12.011992 39 1 0 0.573347 6.221109 14.214714 40 1 0 0.611252 10.235635 12.696382 41 1 0 1.258367 9.376611 10.470372 42 1 0 4.713462 8.545394 5.033822 43 1 0 5.020869 6.851123 5.483611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094436 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822274 5.200662 5.440428 4.153933 4.669821 7 N 6.484103 5.219799 3.475080 4.011205 4.631690 8 N 5.302518 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657668 4.713121 4.189885 4.254700 10 N 9.320713 14.630148 11.545485 11.681201 11.608717 11 C 7.235837 5.126931 4.674481 4.576510 5.108182 12 C 5.568782 5.288832 4.852252 3.001833 3.659858 13 C 4.246930 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042416 2.343233 3.623847 2.777727 2.479376 17 C 6.331784 1.348976 4.079336 4.160384 3.809964 18 C 7.063949 2.369917 3.618503 5.045656 4.812858 19 C 6.728433 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672458 4.150846 2.852210 2.984230 23 C 1.677169 8.417644 6.559730 4.407526 4.361104 24 C 2.557299 8.559276 6.029032 4.879373 4.869716 25 C 3.983314 9.786905 7.035961 6.335607 6.300965 26 C 4.663073 10.853542 8.384121 7.272155 7.203739 27 C 6.038598 12.030120 9.399863 8.609980 8.533374 28 C 6.743147 12.242440 9.258685 9.102423 9.042735 29 C 6.300894 11.314102 8.061829 8.381000 8.349516 30 C 4.997515 10.058780 6.859167 7.001857 6.986986 31 C 8.165208 13.551515 10.503883 10.525427 10.457907 32 H 8.268945 5.376995 5.227158 5.589708 6.057395 33 H 5.025482 5.672014 5.465882 2.679097 3.332078 34 H 4.753541 2.554367 4.517325 2.435674 1.977876 35 H 8.059584 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189098 7.623824 5.177871 5.087101 38 H 4.369674 10.880041 8.761954 7.110181 7.027721 39 H 6.720190 12.879623 10.420691 9.387535 9.294442 40 H 7.134682 11.674700 8.199931 9.014104 8.994668 41 H 4.954286 9.394995 5.925351 6.578604 6.595309 42 H 4.882749 6.213417 2.330154 3.293170 4.059347 43 H 3.902832 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520263 14.280274 13.505519 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783003 14.311258 13 C 3.585207 2.425809 1.439048 4.670153 12.093902 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259472 3.190220 2.854673 4.636933 12.034571 16 C 4.138499 3.715695 3.435968 5.579969 12.900088 17 C 4.757620 4.279875 4.388760 6.621075 13.697086 18 C 5.457350 4.463562 4.867597 6.861506 13.678151 19 C 5.528344 4.018030 4.466450 6.153794 12.905067 20 C 4.937297 3.327853 3.468023 5.039964 12.100733 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791882 4.837248 1.340468 8.877946 23 C 8.453270 7.934177 6.807174 2.298117 7.752105 24 C 8.844087 7.969743 6.992071 1.332971 6.837549 25 C 10.264090 9.270739 8.353276 2.431061 5.370234 26 C 11.271651 10.439908 9.438729 3.704821 4.818496 27 C 12.585979 11.655297 10.702926 4.843905 3.498978 28 C 12.976313 11.827162 10.997168 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497890 8.738872 2.823649 4.818274 31 C 14.378696 13.174993 12.377800 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319808 33 H 2.146564 3.226629 2.126120 6.602240 14.045386 34 H 3.986575 4.119274 3.586221 5.785931 13.125069 35 H 6.247530 5.344449 5.863536 7.794844 14.368342 36 H 6.181733 4.673865 4.143965 2.545962 9.701688 37 H 9.186290 8.838226 7.655907 3.329687 7.685676 38 H 11.130241 10.506594 9.414463 4.059820 5.615679 39 H 13.390391 12.561771 11.559337 5.803117 3.480517 40 H 12.604763 11.152676 10.534823 4.841857 3.482036 41 H 10.143289 8.746353 8.095641 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937500 43 H 4.000112 3.234048 2.078033 4.612360 11.872703 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983226 3.592291 2.540239 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484909 4.662941 4.679197 3.815961 2.384400 18 C 4.847219 5.426263 5.059107 4.341026 2.785909 19 C 4.739894 5.333787 4.410252 3.854825 2.432271 20 C 4.280810 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424746 22 C 6.771309 5.503601 3.564749 2.556191 3.607860 23 C 8.788093 7.188162 5.609760 4.707550 5.824906 24 C 8.969162 7.608762 5.669439 4.773104 5.746755 25 C 10.325553 9.034237 6.989856 6.140868 7.021112 26 C 11.443662 10.009238 8.100973 7.267673 8.221859 27 C 12.702168 11.329652 9.336457 8.525510 9.416466 28 C 12.948794 11.758389 9.598534 8.809875 9.571103 29 C 11.978223 10.947591 8.687373 7.912676 8.567754 30 C 10.639296 9.577754 7.348179 6.542538 7.240136 31 C 14.318570 13.165937 10.970752 10.203241 10.923953 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599364 6.359577 6.127693 5.422913 3.867443 36 H 5.843313 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915500 6.516603 5.651035 6.785033 38 H 11.429034 9.850334 8.137445 7.309234 8.353949 39 H 13.575329 12.117818 10.211585 9.408162 10.342638 40 H 12.356495 11.480360 9.142515 8.407965 8.942006 41 H 9.923308 9.026042 6.718881 5.936226 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469200 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549831 4.677061 4.973829 4.272006 2.990416 22 C 4.495395 5.665593 6.082650 5.489163 4.282128 23 C 6.431167 7.629146 8.223980 7.788535 6.641299 24 C 6.545359 7.634419 7.998948 7.393600 6.290127 25 C 7.850293 8.852042 9.098696 8.430203 7.405378 26 C 8.961188 10.000712 10.341771 9.743690 8.708893 27 C 10.185876 11.163473 11.414926 10.771118 9.793496 28 C 10.427590 11.304050 11.386100 10.646311 9.751997 29 C 9.496606 10.307797 10.275077 9.463076 8.612545 30 C 8.173998 9.041148 9.075103 8.282957 7.363495 31 C 11.786412 12.615644 12.637363 11.876720 11.035430 32 H 4.728554 4.847656 5.040742 5.009465 4.813609 33 H 4.036842 5.143756 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842632 3.901276 2.687327 37 H 7.287604 8.493289 9.166438 8.800767 7.666932 38 H 8.996758 10.104567 10.582887 10.075372 8.996768 39 H 11.060512 12.062798 12.374832 11.774145 10.784648 40 H 9.915994 10.629762 10.458103 9.580199 8.822491 41 H 7.515789 8.313516 8.234012 7.367731 6.489181 42 H 4.060753 5.004499 5.088615 4.185815 2.943584 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502946 7.732661 9.809173 9.939382 11.272769 33 H 4.632611 5.289582 6.667118 7.264854 8.713831 34 H 3.879135 4.600942 6.241731 6.585041 7.952681 35 H 6.010986 7.081346 9.173809 8.918100 9.959499 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638504 3.393213 40 H 6.936890 6.179001 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049764 5.868280 7.063604 43 H 2.812451 3.524699 5.229462 5.430419 6.752151 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424564 13.664114 13.857840 12.841121 11.518693 33 H 9.575753 10.926303 11.472354 10.771197 9.400290 34 H 8.948226 10.227465 10.608992 9.791406 8.449731 35 H 11.198919 12.228291 12.148230 11.020631 9.873365 36 H 6.234692 7.305145 7.293880 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291783 4.306134 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258753 9.408765 9.522632 8.511972 7.226608 43 H 7.750232 9.004306 9.370721 8.570113 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891971 4.154575 0.000000 34 H 11.994197 5.009013 3.572629 0.000000 35 H 13.357555 5.625492 7.020646 4.248599 0.000000 36 H 8.610217 6.654036 5.401522 4.512158 5.828829 37 H 6.580222 10.665106 7.289212 6.989734 10.101443 38 H 4.566884 12.443524 9.311963 8.855047 11.466919 39 H 2.665426 14.557963 11.648830 11.033938 13.189373 40 H 2.667060 13.165927 11.391353 10.310417 11.146988 41 H 4.582931 10.755148 8.959041 7.905269 9.018646 42 H 10.845863 4.578994 3.826620 4.525711 6.122096 43 H 10.746833 5.144519 2.779242 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944345 2.472205 42 H 2.671268 7.018271 8.424183 10.335940 8.854370 43 H 3.371640 6.048271 7.698210 9.818836 9.106246 41 42 43 41 H 0.000000 42 H 6.494974 0.000000 43 H 6.738123 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429930615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0078020306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000068 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3371 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001171 -0.000000226 -0.000000555 2 9 -0.000001772 0.000002786 0.000000634 3 9 0.000000904 -0.000000050 0.000000329 4 8 -0.000001566 0.000000025 -0.000000585 5 1 -0.000001729 0.000000698 -0.000000334 6 7 -0.000002456 -0.000000365 -0.000001191 7 7 -0.000000854 -0.000000628 -0.000000646 8 7 -0.000001309 -0.000000815 -0.000000907 9 7 0.000000653 -0.000000276 0.000000047 10 7 0.000003692 -0.000000756 0.000001076 11 6 -0.000001657 -0.000000324 -0.000000876 12 6 -0.000002133 -0.000000578 -0.000001017 13 6 -0.000000708 -0.000000933 -0.000000621 14 6 -0.000000740 -0.000000021 -0.000000229 15 6 -0.000000504 0.000000741 0.000000139 16 6 -0.000001274 0.000001470 0.000000146 17 6 -0.000001109 0.000002170 0.000000598 18 6 -0.000000214 0.000002098 0.000000967 19 6 0.000000487 0.000001299 0.000000908 20 6 0.000000307 0.000000847 0.000000446 21 6 0.000000037 -0.000000233 -0.000000162 22 6 -0.000000040 -0.000000182 -0.000000107 23 6 -0.000000541 -0.000000361 -0.000000422 24 6 0.000000313 -0.000000405 0.000000067 25 6 0.000001110 -0.000000436 0.000000198 26 6 0.000000866 -0.000000602 0.000000012 27 6 0.000001531 -0.000000621 0.000000297 28 6 0.000002450 -0.000000646 0.000000608 29 6 0.000002633 -0.000000477 0.000000840 30 6 0.000002001 -0.000000446 0.000000568 31 6 0.000003080 -0.000000696 0.000000884 32 1 -0.000001604 -0.000000241 -0.000000761 33 1 -0.000002616 -0.000000671 -0.000001328 34 1 -0.000001936 0.000001456 -0.000000031 35 1 -0.000000155 0.000002720 0.000001248 36 1 0.000000718 -0.000000172 0.000000196 37 1 -0.000000912 -0.000000441 -0.000000537 38 1 0.000000177 -0.000000663 -0.000000266 39 1 0.000001347 -0.000000782 0.000000149 40 1 0.000003362 -0.000000446 0.000001101 41 1 0.000002156 -0.000000293 0.000000692 42 1 0.000000039 -0.000001111 -0.000000538 43 1 -0.000000864 -0.000001413 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000028 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 100 DE= -2.55D-11 DEPred=-1.03D-11 R= 2.48D+00 Trust test= 2.48D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00352 0.00518 0.00612 0.00991 Eigenvalues --- 0.01172 0.01351 0.01516 0.01622 0.01840 Eigenvalues --- 0.01860 0.01876 0.01965 0.02080 0.02119 Eigenvalues --- 0.02124 0.02152 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02230 0.02254 0.02258 0.02291 Eigenvalues --- 0.02298 0.02381 0.02482 0.02488 0.02506 Eigenvalues --- 0.02730 0.03615 0.04662 0.05103 0.05487 Eigenvalues --- 0.05578 0.06446 0.06512 0.07260 0.07407 Eigenvalues --- 0.07954 0.08351 0.09131 0.11977 0.12748 Eigenvalues --- 0.14351 0.15745 0.15879 0.15951 0.15981 Eigenvalues --- 0.16003 0.16005 0.16015 0.16073 0.16097 Eigenvalues --- 0.16148 0.16758 0.19924 0.21609 0.22082 Eigenvalues --- 0.22822 0.23003 0.23113 0.23691 0.23822 Eigenvalues --- 0.23911 0.24302 0.24717 0.24904 0.25008 Eigenvalues --- 0.25179 0.25723 0.25874 0.26218 0.26858 Eigenvalues --- 0.28703 0.29332 0.32961 0.33942 0.34739 Eigenvalues --- 0.34908 0.35407 0.35549 0.35776 0.35860 Eigenvalues --- 0.35881 0.35925 0.35958 0.36162 0.36339 Eigenvalues --- 0.36438 0.36556 0.36832 0.38311 0.40869 Eigenvalues --- 0.41179 0.41474 0.42097 0.42598 0.42968 Eigenvalues --- 0.43846 0.45329 0.45725 0.46259 0.46470 Eigenvalues --- 0.46885 0.47179 0.47546 0.47700 0.50144 Eigenvalues --- 0.50330 0.52137 0.52231 0.52574 0.53541 Eigenvalues --- 0.53913 0.54900 0.56184 0.57426 0.58279 Eigenvalues --- 0.60803 0.67187 1.28856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.41294654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45380 0.54620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 -0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 0.00000 2.53312 R14 2.51895 0.00000 -0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 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-0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 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 0.000026 0.000004 NO Predicted change in Energy=-1.080373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233346 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292432 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217886 5.374848 12.012010 39 1 0 0.573431 6.221113 14.214736 40 1 0 0.611181 10.235627 12.696368 41 1 0 1.258290 9.376605 10.470356 42 1 0 4.713460 8.545385 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417657 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027735 39 H 6.720189 12.879666 10.420688 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279877 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612353 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021118 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117802 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431176 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728557 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996785 10.104602 10.582921 10.075393 8.996779 39 H 11.060538 12.062832 12.374866 11.774168 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004497 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750207 9.004283 9.370710 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855075 11.466960 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905256 9.018629 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427413502 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075503225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000038 0.000021 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3184 1050. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2537 364. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000245 -0.000000556 2 9 -0.000001783 0.000002788 0.000000651 3 9 0.000000963 0.000000007 0.000000380 4 8 -0.000001590 0.000000079 -0.000000584 5 1 -0.000001734 0.000000672 -0.000000350 6 7 -0.000002453 -0.000000377 -0.000001146 7 7 -0.000000903 -0.000000605 -0.000000633 8 7 -0.000001251 -0.000000734 -0.000000845 9 7 0.000000637 -0.000000278 0.000000098 10 7 0.000003673 -0.000000760 0.000001066 11 6 -0.000001647 -0.000000394 -0.000000833 12 6 -0.000002174 -0.000000593 -0.000001137 13 6 -0.000000661 -0.000000912 -0.000000707 14 6 -0.000000702 -0.000000042 -0.000000309 15 6 -0.000000532 0.000000697 0.000000156 16 6 -0.000001243 0.000001439 0.000000214 17 6 -0.000001089 0.000002119 0.000000593 18 6 -0.000000238 0.000002126 0.000000937 19 6 0.000000443 0.000001443 0.000000842 20 6 0.000000272 0.000000711 0.000000458 21 6 0.000000020 -0.000000162 -0.000000073 22 6 -0.000000091 -0.000000221 -0.000000126 23 6 -0.000000550 -0.000000379 -0.000000406 24 6 0.000000394 -0.000000374 -0.000000036 25 6 0.000001082 -0.000000456 0.000000203 26 6 0.000000847 -0.000000606 0.000000058 27 6 0.000001510 -0.000000658 0.000000271 28 6 0.000002424 -0.000000618 0.000000664 29 6 0.000002669 -0.000000491 0.000000822 30 6 0.000002000 -0.000000394 0.000000583 31 6 0.000003125 -0.000000705 0.000000855 32 1 -0.000001611 -0.000000239 -0.000000744 33 1 -0.000002598 -0.000000673 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002715 0.000001263 36 1 0.000000722 -0.000000197 0.000000189 37 1 -0.000000913 -0.000000426 -0.000000559 38 1 0.000000152 -0.000000650 -0.000000256 39 1 0.000001335 -0.000000781 0.000000139 40 1 0.000003373 -0.000000438 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001127 -0.000000530 43 1 -0.000000883 -0.000001425 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000008 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities 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 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 101 DE= 2.27D-11 DEPred=-1.08D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 Eigenvalues --- 0.00090 0.00328 0.00514 0.00616 0.01001 Eigenvalues --- 0.01171 0.01351 0.01523 0.01622 0.01840 Eigenvalues --- 0.01865 0.01877 0.01960 0.02083 0.02119 Eigenvalues --- 0.02124 0.02158 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02293 Eigenvalues --- 0.02300 0.02379 0.02483 0.02490 0.02506 Eigenvalues --- 0.02730 0.03619 0.04670 0.05109 0.05487 Eigenvalues --- 0.05578 0.06443 0.06527 0.07262 0.07437 Eigenvalues --- 0.07959 0.08356 0.09141 0.12026 0.12759 Eigenvalues --- 0.14469 0.15748 0.15892 0.15951 0.15984 Eigenvalues --- 0.16003 0.16005 0.16015 0.16074 0.16100 Eigenvalues --- 0.16148 0.16770 0.19888 0.21657 0.22090 Eigenvalues --- 0.22822 0.23003 0.23122 0.23693 0.23821 Eigenvalues --- 0.23926 0.24325 0.24719 0.24909 0.25008 Eigenvalues --- 0.25183 0.25728 0.25876 0.26226 0.26860 Eigenvalues --- 0.28680 0.29337 0.32976 0.34071 0.34748 Eigenvalues --- 0.34905 0.35405 0.35551 0.35775 0.35860 Eigenvalues --- 0.35881 0.35925 0.35958 0.36166 0.36339 Eigenvalues --- 0.36442 0.36565 0.36841 0.38321 0.40887 Eigenvalues --- 0.41194 0.41456 0.42237 0.42611 0.42968 Eigenvalues --- 0.43872 0.45336 0.45758 0.46257 0.46467 Eigenvalues --- 0.46891 0.47183 0.47538 0.47709 0.50133 Eigenvalues --- 0.50333 0.52209 0.52257 0.52586 0.53541 Eigenvalues --- 0.53869 0.54932 0.56208 0.57409 0.58298 Eigenvalues --- 0.60823 0.67357 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.31332240D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03661467D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 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0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08828 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.651863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192807 7.364485 1.408836 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810232 5.708267 5.017227 6 7 0 4.879506 6.223233 1.535617 7 7 0 4.822753 8.231673 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899199 7.717133 8.766762 10 7 0 -0.129075 9.168659 15.927181 11 6 0 4.929748 7.575345 1.428888 12 6 0 4.726999 6.045096 2.832375 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939409 7.292769 5.172215 15 6 0 2.056324 8.057329 4.144994 16 6 0 1.276531 7.346192 3.234062 17 6 0 0.555189 8.056933 2.292440 18 6 0 0.538573 9.448494 2.268194 19 6 0 1.343667 10.156654 3.144545 20 6 0 2.093870 9.443094 4.035545 21 6 0 2.584517 7.821475 6.499730 22 6 0 2.229489 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084647 6.438177 12.147069 27 6 0 0.722362 6.908533 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744845 9.175776 12.537582 30 6 0 1.106557 8.695422 11.294145 31 6 0 0.175594 8.770776 14.882156 32 1 0 5.055361 8.089325 0.490445 33 1 0 4.634200 5.108361 3.353479 34 1 0 1.258251 6.267556 3.202148 35 1 0 -0.146299 9.934166 1.579249 36 1 0 2.592009 8.895555 6.618912 37 1 0 1.648520 4.628800 9.985849 38 1 0 1.217829 5.374844 12.011997 39 1 0 0.573371 6.221110 14.214720 40 1 0 0.611233 10.235633 12.696379 41 1 0 1.258346 9.376610 10.470368 42 1 0 4.713461 8.545392 5.033823 43 1 0 5.020865 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153934 4.669822 7 N 6.484103 5.219800 3.475082 4.011206 4.631692 8 N 5.302516 5.311677 3.618894 2.865077 3.618253 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320712 14.630155 11.545486 11.681201 11.608718 11 C 7.235836 5.126932 4.674483 4.576511 5.108184 12 C 5.568780 5.288831 4.852253 3.001832 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417649 6.559730 4.407526 4.361105 24 C 2.557299 8.559280 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853552 8.384120 7.272155 7.203741 27 C 6.038597 12.030130 9.399862 8.609980 8.533376 28 C 6.743146 12.242447 9.258686 9.102423 9.042736 29 C 6.300894 11.314104 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859168 7.001857 6.986985 31 C 8.165207 13.551522 10.503883 10.525428 10.457908 32 H 8.268945 5.376997 5.227160 5.589709 6.057397 33 H 5.025479 5.672013 5.465882 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189103 7.623824 5.177871 5.087101 38 H 4.369674 10.880054 8.761952 7.110181 7.027725 39 H 6.720190 12.879636 10.420691 9.387535 9.294446 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394991 5.925353 6.578604 6.595307 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636935 12.034574 16 C 4.138499 3.715696 3.435968 5.579972 12.900093 17 C 4.757621 4.279876 4.388760 6.621078 13.697091 18 C 5.457351 4.463563 4.867597 6.861509 13.678157 19 C 5.528346 4.018032 4.466450 6.153795 12.905072 20 C 4.937298 3.327855 3.468024 5.039965 12.100736 21 C 5.697698 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986575 4.119275 3.586221 5.785933 13.125073 35 H 6.247531 5.344451 5.863536 7.794847 14.368349 36 H 6.181734 4.673866 4.143965 2.545962 9.701689 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506589 9.414457 4.059820 5.615680 39 H 13.390387 12.561767 11.559332 5.803117 3.480517 40 H 12.604765 11.152680 10.534826 4.841858 3.482036 41 H 10.143292 8.746358 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847221 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607861 23 C 8.788093 7.188160 5.609758 4.707550 5.824908 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009234 8.100968 7.267672 8.221862 27 C 12.702166 11.329648 9.336452 8.525510 9.416469 28 C 12.948794 11.758388 9.598532 8.809875 9.571105 29 C 11.978225 10.947591 8.687374 7.912677 8.567756 30 C 10.639298 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281899 3.495487 3.790416 2.785412 2.174664 35 H 5.599366 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915498 6.516602 5.651035 6.785035 38 H 11.429030 9.850328 8.137437 7.309233 8.353953 39 H 13.575326 12.117813 10.211579 9.408161 10.342642 40 H 12.356498 11.480362 9.142517 8.407966 8.942007 41 H 9.923311 9.026045 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788537 6.641300 24 C 6.545362 7.634422 7.998951 7.393602 6.290129 25 C 7.850296 8.852046 9.098700 8.430206 7.405380 26 C 8.961194 10.000720 10.341778 9.743695 8.708896 27 C 10.185882 11.163481 11.414934 10.771123 9.793499 28 C 10.427594 11.304055 11.386105 10.646314 9.751999 29 C 9.496607 10.307799 10.275079 9.463078 8.612547 30 C 8.173999 9.041149 9.075104 8.282958 7.363496 31 C 11.786416 12.615650 12.637369 11.876724 11.035432 32 H 4.728555 4.847658 5.040745 5.009468 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166441 8.800769 7.666934 38 H 8.996766 10.104577 10.582897 10.075378 8.996771 39 H 11.060520 12.062809 12.374842 11.774152 10.784652 40 H 9.915994 10.629761 10.458102 9.580200 8.822492 41 H 7.515787 8.313513 8.234009 7.367729 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632610 5.289581 6.667115 7.264852 8.713829 34 H 3.879135 4.600943 6.241734 6.585044 7.952684 35 H 6.010986 7.081347 9.173813 8.918104 9.959504 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518695 33 H 9.575748 10.926299 11.472351 10.771197 9.400289 34 H 8.948232 10.227471 10.608996 9.791407 8.449731 35 H 11.198928 12.228301 12.148236 11.020633 9.873366 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258747 9.408760 9.522630 8.511973 7.226610 43 H 7.750225 9.004298 9.370717 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994201 5.009014 3.572627 0.000000 35 H 13.357561 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989737 10.101446 38 H 4.566884 12.443521 9.311956 8.855055 11.466931 39 H 2.665426 14.557960 11.648824 11.033946 13.189385 40 H 2.667060 13.165931 11.391354 10.310416 11.146987 41 H 4.582931 10.755152 8.959043 7.905267 9.018642 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746829 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424175 10.335933 8.854374 43 H 3.371640 6.048268 7.698199 9.818827 9.106249 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428819791 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076909501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000027 -0.000015 0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2831 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001145 -0.000000240 -0.000000575 2 9 -0.000001781 0.000002789 0.000000644 3 9 0.000000908 -0.000000041 0.000000333 4 8 -0.000001582 0.000000057 -0.000000585 5 1 -0.000001728 0.000000688 -0.000000344 6 7 -0.000002453 -0.000000383 -0.000001155 7 7 -0.000000883 -0.000000597 -0.000000645 8 7 -0.000001270 -0.000000769 -0.000000870 9 7 0.000000638 -0.000000284 0.000000098 10 7 0.000003681 -0.000000756 0.000001077 11 6 -0.000001652 -0.000000363 -0.000000842 12 6 -0.000002162 -0.000000602 -0.000001098 13 6 -0.000000675 -0.000000910 -0.000000665 14 6 -0.000000722 -0.000000070 -0.000000263 15 6 -0.000000529 0.000000779 0.000000133 16 6 -0.000001266 0.000001444 0.000000179 17 6 -0.000001096 0.000002123 0.000000598 18 6 -0.000000227 0.000002123 0.000000944 19 6 0.000000491 0.000001347 0.000000904 20 6 0.000000309 0.000000797 0.000000468 21 6 0.000000030 -0.000000189 -0.000000103 22 6 -0.000000065 -0.000000198 -0.000000138 23 6 -0.000000552 -0.000000364 -0.000000389 24 6 0.000000362 -0.000000382 0.000000009 25 6 0.000001094 -0.000000456 0.000000196 26 6 0.000000858 -0.000000598 0.000000033 27 6 0.000001529 -0.000000658 0.000000273 28 6 0.000002435 -0.000000622 0.000000634 29 6 0.000002650 -0.000000483 0.000000818 30 6 0.000001995 -0.000000422 0.000000581 31 6 0.000003103 -0.000000698 0.000000875 32 1 -0.000001607 -0.000000240 -0.000000750 33 1 -0.000002606 -0.000000669 -0.000001337 34 1 -0.000001930 0.000001452 -0.000000044 35 1 -0.000000151 0.000002723 0.000001248 36 1 0.000000722 -0.000000187 0.000000190 37 1 -0.000000914 -0.000000429 -0.000000554 38 1 0.000000166 -0.000000651 -0.000000256 39 1 0.000001343 -0.000000783 0.000000149 40 1 0.000003365 -0.000000441 0.000001102 41 1 0.000002164 -0.000000297 0.000000696 42 1 0.000000032 -0.000001120 -0.000000534 43 1 -0.000000877 -0.000001421 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000014 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities 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 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 102 DE= -3.87D-11 DEPred=-1.65D-12 R= 2.34D+01 Trust test= 2.34D+01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 Eigenvalues --- 0.00091 0.00346 0.00519 0.00614 0.00994 Eigenvalues --- 0.01172 0.01351 0.01523 0.01621 0.01840 Eigenvalues --- 0.01864 0.01876 0.01962 0.02081 0.02119 Eigenvalues --- 0.02124 0.02157 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02230 0.02254 0.02258 0.02292 Eigenvalues --- 0.02300 0.02381 0.02482 0.02489 0.02506 Eigenvalues --- 0.02728 0.03646 0.04661 0.05105 0.05482 Eigenvalues --- 0.05577 0.06435 0.06523 0.07261 0.07401 Eigenvalues --- 0.07953 0.08359 0.09140 0.11901 0.12752 Eigenvalues --- 0.14376 0.15775 0.15880 0.15956 0.15988 Eigenvalues --- 0.16003 0.16005 0.16015 0.16080 0.16099 Eigenvalues --- 0.16144 0.16758 0.19974 0.21638 0.22094 Eigenvalues --- 0.22826 0.23009 0.23178 0.23700 0.23837 Eigenvalues --- 0.23954 0.24327 0.24720 0.24908 0.25018 Eigenvalues --- 0.25184 0.25724 0.25874 0.26234 0.26862 Eigenvalues --- 0.28673 0.29327 0.33016 0.34017 0.34746 Eigenvalues --- 0.34916 0.35393 0.35541 0.35780 0.35864 Eigenvalues --- 0.35883 0.35928 0.35961 0.36163 0.36340 Eigenvalues --- 0.36441 0.36559 0.36833 0.38193 0.40870 Eigenvalues --- 0.41136 0.41461 0.42132 0.42595 0.42966 Eigenvalues --- 0.43835 0.45324 0.45720 0.46255 0.46495 Eigenvalues --- 0.46845 0.47190 0.47537 0.47730 0.49950 Eigenvalues --- 0.50326 0.52151 0.52239 0.52582 0.53525 Eigenvalues --- 0.53959 0.54902 0.56070 0.57307 0.58018 Eigenvalues --- 0.60822 0.67296 1.28861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.31735134D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.07739645D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 -0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.983547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233338 5.344308 7.762073 2 9 0 -0.192796 7.364508 1.408819 3 9 0 2.988639 10.101256 4.849801 4 8 0 2.753302 5.899695 5.089460 5 1 0 1.810213 5.708273 5.017221 6 7 0 4.879505 6.223221 1.535624 7 7 0 4.822763 8.231661 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129059 9.168655 15.927189 11 6 0 4.929759 7.575333 1.428896 12 6 0 4.726990 6.045085 2.832380 13 6 0 4.435480 7.514591 4.850577 14 6 0 2.939400 7.292769 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346203 3.234053 17 6 0 0.555199 8.056950 2.292427 18 6 0 0.538591 9.448512 2.268183 19 6 0 1.343686 10.156665 3.144539 20 6 0 2.093879 9.443099 4.035543 21 6 0 2.584507 7.821475 6.499729 22 6 0 2.229477 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373471 24 6 0 1.660163 6.848508 9.749190 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084700 6.438180 12.147083 27 6 0 0.722420 6.908535 13.395453 28 6 0 0.550627 8.280951 13.594278 29 6 0 0.744796 9.175770 12.537573 30 6 0 1.106504 8.695417 11.294135 31 6 0 0.175607 8.770773 14.882162 32 1 0 5.055381 8.089312 0.490453 33 1 0 4.634181 5.108350 3.353485 34 1 0 1.258246 6.267568 3.202138 35 1 0 -0.146273 9.934188 1.579234 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648499 4.628801 9.985846 38 1 0 1.217926 5.374851 12.012020 39 1 0 0.573473 6.221115 14.214747 40 1 0 0.611144 10.235623 12.696361 41 1 0 1.258250 9.376602 10.470348 42 1 0 4.713460 8.545381 5.033829 43 1 0 5.020852 6.851108 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200659 5.440432 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618896 2.865076 3.618253 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630177 11.545488 11.681201 11.608721 11 C 7.235834 5.126931 4.674487 4.576512 5.108185 12 C 5.568776 5.288828 4.852255 3.001831 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160384 3.809967 18 C 7.063957 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417661 6.559729 4.407526 4.361108 24 C 2.557299 8.559293 6.029031 4.879373 4.869720 25 C 3.983313 9.786926 7.035961 6.335607 6.300969 26 C 4.663071 10.853589 8.384117 7.272155 7.203753 27 C 6.038596 12.030168 9.399860 8.609980 8.533387 28 C 6.743145 12.242466 9.258687 9.102422 9.042739 29 C 6.300893 11.314103 8.061835 8.380999 8.349511 30 C 4.997514 10.058776 6.859172 7.001856 6.986979 31 C 8.165206 13.551542 10.503885 10.525427 10.457911 32 H 8.268944 5.376997 5.227166 5.589710 6.057400 33 H 5.025473 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435674 1.977879 35 H 8.059594 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189116 7.623824 5.177872 5.087106 38 H 4.369673 10.880108 8.761946 7.110181 7.027743 39 H 6.720189 12.879686 10.420687 9.387535 9.294461 40 H 7.134681 11.674684 8.199941 9.014103 8.994657 41 H 4.954285 9.394965 5.925361 6.578603 6.595293 42 H 4.882744 6.213414 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435966 5.579979 12.900105 17 C 4.757619 4.279876 4.388758 6.621087 13.697110 18 C 5.457351 4.463564 4.867596 6.861518 13.678177 19 C 5.528346 4.018034 4.466450 6.153802 12.905087 20 C 4.937299 3.327858 3.468025 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271638 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500453 30 C 10.750620 9.497900 8.738880 2.823651 4.818274 31 C 14.378692 13.174991 12.377795 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986572 4.119274 3.586218 5.785939 13.125084 35 H 6.247530 5.344451 5.863535 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685671 38 H 11.130218 10.506568 9.414431 4.059817 5.615680 39 H 13.390373 12.561750 11.559312 5.803115 3.480517 40 H 12.604774 11.152695 10.534839 4.841860 3.482035 41 H 10.143303 8.746376 8.095662 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747724 11.937493 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662939 4.679195 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609752 4.707550 5.824912 24 C 8.969159 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443650 10.009220 8.100950 7.267670 8.221874 27 C 12.702158 11.329635 9.336436 8.525508 9.416481 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639305 9.577759 7.348188 6.542541 7.240137 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599366 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516597 5.651035 6.785040 38 H 11.429013 9.850305 8.137408 7.309228 8.353969 39 H 13.575313 12.117795 10.211555 9.408158 10.342657 40 H 12.356511 11.480371 9.142532 8.407970 8.942005 41 H 9.923326 9.026057 6.718906 5.936231 6.510572 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495401 5.665602 6.082658 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998963 7.393610 6.290133 25 C 7.850306 8.852060 9.098714 8.430216 7.405386 26 C 8.961217 10.000751 10.341808 9.743716 8.708907 27 C 10.185904 11.163512 11.414965 10.771144 9.793510 28 C 10.427606 11.304071 11.386122 10.646328 9.752007 29 C 9.496607 10.307799 10.275081 9.463081 8.612550 30 C 8.173996 9.041145 9.075102 8.282959 7.363497 31 C 11.786429 12.615667 12.637388 11.876738 11.035441 32 H 4.728556 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287616 8.493303 9.166451 8.800777 7.666938 38 H 8.996798 10.104619 10.582937 10.075404 8.996784 39 H 11.060550 12.062849 12.374882 11.774179 10.784666 40 H 9.915986 10.629750 10.458093 9.580196 8.822492 41 H 7.515771 8.313492 8.233990 7.367718 6.489177 42 H 4.060750 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667108 7.264845 8.713821 34 H 3.879137 4.600948 6.241742 6.585053 7.952693 35 H 6.010989 7.081354 9.173825 8.918117 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868272 7.063596 43 H 2.812448 3.524692 5.229449 5.430407 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664107 13.857841 12.841130 11.518703 33 H 9.575731 10.926283 11.472344 10.771197 9.400291 34 H 8.948255 10.227493 10.609007 9.791405 8.449727 35 H 11.198964 12.228338 12.148258 11.020635 9.873363 36 H 6.234688 7.305143 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258727 9.408741 9.522625 8.511983 7.226622 43 H 7.750195 9.004272 9.370706 8.570120 7.244699 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009014 3.572622 0.000000 35 H 13.357584 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665105 7.289203 6.989746 10.101459 38 H 4.566884 12.443506 9.311930 8.855088 11.466980 39 H 2.665426 14.557950 11.648803 11.033976 13.189433 40 H 2.667060 13.165944 11.391360 10.310407 11.146976 41 H 4.582931 10.755167 8.959052 7.905250 9.018619 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746819 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424141 10.335906 8.854395 43 H 3.371639 6.048260 7.698154 9.818790 9.106267 41 42 43 41 H 0.000000 42 H 6.495008 0.000000 43 H 6.738156 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426648210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074737933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000047 0.000026 -0.000014 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2775 117. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000252 -0.000000552 2 9 -0.000001787 0.000002784 0.000000646 3 9 0.000000951 -0.000000006 0.000000375 4 8 -0.000001592 0.000000085 -0.000000589 5 1 -0.000001734 0.000000667 -0.000000346 6 7 -0.000002454 -0.000000377 -0.000001149 7 7 -0.000000909 -0.000000592 -0.000000639 8 7 -0.000001250 -0.000000730 -0.000000849 9 7 0.000000630 -0.000000291 0.000000116 10 7 0.000003674 -0.000000762 0.000001055 11 6 -0.000001643 -0.000000404 -0.000000822 12 6 -0.000002174 -0.000000597 -0.000001146 13 6 -0.000000668 -0.000000905 -0.000000702 14 6 -0.000000692 -0.000000057 -0.000000326 15 6 -0.000000525 0.000000700 0.000000176 16 6 -0.000001236 0.000001435 0.000000219 17 6 -0.000001092 0.000002106 0.000000592 18 6 -0.000000251 0.000002109 0.000000925 19 6 0.000000450 0.000001502 0.000000844 20 6 0.000000290 0.000000694 0.000000480 21 6 0.000000019 -0.000000136 -0.000000069 22 6 -0.000000107 -0.000000232 -0.000000120 23 6 -0.000000539 -0.000000370 -0.000000415 24 6 0.000000409 -0.000000363 -0.000000035 25 6 0.000001076 -0.000000459 0.000000192 26 6 0.000000850 -0.000000595 0.000000043 27 6 0.000001509 -0.000000692 0.000000260 28 6 0.000002428 -0.000000618 0.000000648 29 6 0.000002680 -0.000000476 0.000000798 30 6 0.000002001 -0.000000407 0.000000580 31 6 0.000003114 -0.000000691 0.000000911 32 1 -0.000001612 -0.000000239 -0.000000742 33 1 -0.000002598 -0.000000672 -0.000001338 34 1 -0.000001929 0.000001456 -0.000000053 35 1 -0.000000143 0.000002719 0.000001260 36 1 0.000000720 -0.000000198 0.000000188 37 1 -0.000000911 -0.000000423 -0.000000574 38 1 0.000000141 -0.000000643 -0.000000245 39 1 0.000001333 -0.000000783 0.000000146 40 1 0.000003372 -0.000000432 0.000001107 41 1 0.000002178 -0.000000300 0.000000710 42 1 0.000000035 -0.000001127 -0.000000530 43 1 -0.000000882 -0.000001429 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000013 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 103 DE= 2.55D-11 DEPred=-4.98D-12 R=-5.11D+00 Trust test=-5.11D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 Eigenvalues --- 0.00090 0.00331 0.00514 0.00618 0.01002 Eigenvalues --- 0.01172 0.01351 0.01529 0.01621 0.01840 Eigenvalues --- 0.01866 0.01876 0.01959 0.02082 0.02119 Eigenvalues --- 0.02124 0.02160 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02293 Eigenvalues --- 0.02300 0.02380 0.02482 0.02491 0.02506 Eigenvalues --- 0.02727 0.03663 0.04669 0.05111 0.05486 Eigenvalues --- 0.05576 0.06423 0.06534 0.07261 0.07404 Eigenvalues --- 0.07960 0.08365 0.09146 0.11953 0.12763 Eigenvalues --- 0.14444 0.15780 0.15888 0.15954 0.15990 Eigenvalues --- 0.16003 0.16005 0.16015 0.16084 0.16099 Eigenvalues --- 0.16143 0.16769 0.19980 0.21659 0.22100 Eigenvalues --- 0.22825 0.23010 0.23198 0.23699 0.23836 Eigenvalues --- 0.23975 0.24351 0.24720 0.24912 0.25023 Eigenvalues --- 0.25183 0.25728 0.25876 0.26247 0.26863 Eigenvalues --- 0.28669 0.29331 0.33046 0.34070 0.34755 Eigenvalues --- 0.34914 0.35382 0.35539 0.35783 0.35866 Eigenvalues --- 0.35884 0.35929 0.35963 0.36164 0.36340 Eigenvalues --- 0.36443 0.36561 0.36832 0.38128 0.40874 Eigenvalues --- 0.41143 0.41468 0.42191 0.42607 0.42969 Eigenvalues --- 0.43875 0.45323 0.45713 0.46256 0.46522 Eigenvalues --- 0.46801 0.47195 0.47538 0.47757 0.49884 Eigenvalues --- 0.50329 0.52212 0.52274 0.52599 0.53526 Eigenvalues --- 0.53944 0.54909 0.56012 0.57213 0.57922 Eigenvalues --- 0.60835 0.67383 1.28851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.76801667D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00195581D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 -0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 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D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 -0.00000 0.00000 -0.00005 -0.00005 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.096990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344308 7.762077 2 9 0 -0.192807 7.364484 1.408837 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810233 5.708266 5.017227 6 7 0 4.879505 6.223233 1.535617 7 7 0 4.822752 8.231673 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129077 9.168660 15.927180 11 6 0 4.929747 7.575345 1.428888 12 6 0 4.726999 6.045096 2.832374 13 6 0 4.435488 7.514601 4.850571 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234063 17 6 0 0.555188 8.056932 2.292441 18 6 0 0.538572 9.448494 2.268195 19 6 0 1.343667 10.156654 3.144545 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584517 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796172 5.502945 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084645 6.438177 12.147068 27 6 0 0.722359 6.908533 13.395436 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744847 9.175776 12.537582 30 6 0 1.106559 8.695422 11.294145 31 6 0 0.175593 8.770777 14.882156 32 1 0 5.055359 8.089325 0.490444 33 1 0 4.634201 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202149 35 1 0 -0.146300 9.934166 1.579249 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217826 5.374843 12.011996 39 1 0 0.573367 6.221110 14.214720 40 1 0 0.611236 10.235633 12.696379 41 1 0 1.258349 9.376610 10.470369 42 1 0 4.713461 8.545392 5.033823 43 1 0 5.020866 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153933 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631691 8 N 5.302516 5.311677 3.618894 2.865077 3.618252 9 N 2.598337 7.657670 4.713121 4.189885 4.254700 10 N 9.320713 14.630154 11.545486 11.681201 11.608717 11 C 7.235836 5.126932 4.674482 4.576511 5.108183 12 C 5.568780 5.288831 4.852252 3.001832 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559279 6.029032 4.879373 4.869717 25 C 3.983313 9.786909 7.035961 6.335607 6.300965 26 C 4.663072 10.853550 8.384120 7.272155 7.203741 27 C 6.038597 12.030128 9.399862 8.609980 8.533376 28 C 6.743146 12.242445 9.258685 9.102423 9.042736 29 C 6.300894 11.314103 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859167 7.001857 6.986985 31 C 8.165207 13.551520 10.503883 10.525427 10.457908 32 H 8.268945 5.376996 5.227159 5.589709 6.057396 33 H 5.025480 5.672013 5.465882 2.679097 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177871 5.087101 38 H 4.369674 10.880052 8.761952 7.110181 7.027724 39 H 6.720190 12.879633 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394991 5.925353 6.578604 6.595307 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715695 3.435968 5.579971 12.900092 17 C 4.757621 4.279876 4.388760 6.621077 13.697090 18 C 5.457351 4.463563 4.867597 6.861508 13.678156 19 C 5.528345 4.018032 4.466450 6.153795 12.905071 20 C 4.937297 3.327854 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747444 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986574 4.119274 3.586221 5.785932 13.125072 35 H 6.247530 5.344450 5.863536 7.794847 14.368348 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506590 9.414458 4.059820 5.615680 39 H 13.390388 12.561767 11.559333 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841857 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709438 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188160 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989854 6.140868 7.021114 26 C 11.443660 10.009235 8.100969 7.267672 8.221862 27 C 12.702167 11.329649 9.336453 8.525510 9.416469 28 C 12.948794 11.758388 9.598532 8.809875 9.571105 29 C 11.978224 10.947591 8.687374 7.912676 8.567755 30 C 10.639297 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923955 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281898 3.495487 3.790416 2.785412 2.174664 35 H 5.599365 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850329 8.137439 7.309233 8.353953 39 H 13.575327 12.117814 10.211580 9.408161 10.342642 40 H 12.356498 11.480361 9.142517 8.407966 8.942006 41 H 9.923311 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788537 6.641300 24 C 6.545362 7.634422 7.998951 7.393602 6.290128 25 C 7.850295 8.852045 9.098699 8.430205 7.405380 26 C 8.961193 10.000719 10.341777 9.743694 8.708896 27 C 10.185881 11.163480 11.414933 10.771123 9.793498 28 C 10.427593 11.304054 11.386104 10.646314 9.751999 29 C 9.496607 10.307798 10.275079 9.463078 8.612546 30 C 8.173998 9.041148 9.075104 8.282958 7.363496 31 C 11.786415 12.615649 12.637368 11.876723 11.035432 32 H 4.728555 4.847657 5.040744 5.009467 4.813610 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493291 9.166440 8.800769 7.666934 38 H 8.996765 10.104575 10.582896 10.075377 8.996770 39 H 11.060519 12.062807 12.374841 11.774151 10.784651 40 H 9.915994 10.629761 10.458102 9.580199 8.822492 41 H 7.515787 8.313513 8.234009 7.367729 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632611 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585044 7.952683 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524698 5.229459 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472352 10.771197 9.400289 34 H 8.948231 10.227470 10.608995 9.791407 8.449731 35 H 11.198927 12.228299 12.148235 11.020633 9.873365 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522631 8.511973 7.226610 43 H 7.750226 9.004300 9.370718 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994200 5.009014 3.572628 0.000000 35 H 13.357560 5.625494 7.020645 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989737 10.101446 38 H 4.566884 12.443522 9.311957 8.855054 11.466929 39 H 2.665426 14.557961 11.648825 11.033945 13.189383 40 H 2.667060 13.165930 11.391354 10.310416 11.146987 41 H 4.582931 10.755151 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746830 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424176 10.335934 8.854374 43 H 3.371640 6.048268 7.698201 9.818828 9.106248 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429148342 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077238046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000048 -0.000027 0.000015 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2897 1246. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001156 -0.000000236 -0.000000562 2 9 -0.000001777 0.000002787 0.000000641 3 9 0.000000911 -0.000000042 0.000000336 4 8 -0.000001578 0.000000043 -0.000000584 5 1 -0.000001726 0.000000690 -0.000000340 6 7 -0.000002453 -0.000000376 -0.000001169 7 7 -0.000000871 -0.000000614 -0.000000645 8 7 -0.000001286 -0.000000786 -0.000000883 9 7 0.000000646 -0.000000277 0.000000070 10 7 0.000003685 -0.000000757 0.000001077 11 6 -0.000001655 -0.000000346 -0.000000857 12 6 -0.000002152 -0.000000590 -0.000001067 13 6 -0.000000688 -0.000000923 -0.000000650 14 6 -0.000000723 -0.000000042 -0.000000254 15 6 -0.000000523 0.000000752 0.000000133 16 6 -0.000001267 0.000001458 0.000000169 17 6 -0.000001101 0.000002144 0.000000597 18 6 -0.000000221 0.000002118 0.000000955 19 6 0.000000483 0.000001326 0.000000898 20 6 0.000000305 0.000000817 0.000000458 21 6 0.000000031 -0.000000206 -0.000000126 22 6 -0.000000056 -0.000000191 -0.000000122 23 6 -0.000000551 -0.000000361 -0.000000404 24 6 0.000000342 -0.000000397 0.000000031 25 6 0.000001101 -0.000000448 0.000000200 26 6 0.000000862 -0.000000601 0.000000026 27 6 0.000001528 -0.000000640 0.000000287 28 6 0.000002440 -0.000000633 0.000000626 29 6 0.000002642 -0.000000480 0.000000829 30 6 0.000001997 -0.000000428 0.000000577 31 6 0.000003097 -0.000000699 0.000000871 32 1 -0.000001606 -0.000000240 -0.000000754 33 1 -0.000002609 -0.000000669 -0.000001333 34 1 -0.000001932 0.000001456 -0.000000038 35 1 -0.000000150 0.000002719 0.000001251 36 1 0.000000721 -0.000000180 0.000000192 37 1 -0.000000912 -0.000000435 -0.000000545 38 1 0.000000171 -0.000000657 -0.000000261 39 1 0.000001345 -0.000000781 0.000000147 40 1 0.000003364 -0.000000444 0.000001101 41 1 0.000002161 -0.000000295 0.000000695 42 1 0.000000036 -0.000001117 -0.000000536 43 1 -0.000000873 -0.000001416 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000019 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities 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 21 22 23 24 104 DE= -1.00D-11 DEPred=-5.10D-12 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00092 0.00349 0.00518 0.00615 0.00993 Eigenvalues --- 0.01174 0.01351 0.01525 0.01621 0.01840 Eigenvalues --- 0.01860 0.01876 0.01964 0.02081 0.02119 Eigenvalues --- 0.02124 0.02157 0.02183 0.02188 0.02221 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02292 Eigenvalues --- 0.02301 0.02382 0.02482 0.02490 0.02507 Eigenvalues --- 0.02726 0.03671 0.04670 0.05109 0.05480 Eigenvalues --- 0.05575 0.06431 0.06533 0.07258 0.07385 Eigenvalues --- 0.07957 0.08362 0.09141 0.11888 0.12753 Eigenvalues --- 0.14367 0.15789 0.15880 0.15954 0.15990 Eigenvalues --- 0.16003 0.16006 0.16015 0.16087 0.16097 Eigenvalues --- 0.16142 0.16763 0.20031 0.21630 0.22097 Eigenvalues --- 0.22828 0.23009 0.23217 0.23701 0.23838 Eigenvalues --- 0.23977 0.24343 0.24719 0.24909 0.25026 Eigenvalues --- 0.25181 0.25721 0.25872 0.26250 0.26865 Eigenvalues --- 0.28661 0.29323 0.33064 0.34015 0.34747 Eigenvalues --- 0.34914 0.35382 0.35537 0.35783 0.35867 Eigenvalues --- 0.35886 0.35931 0.35964 0.36158 0.36340 Eigenvalues --- 0.36443 0.36554 0.36825 0.38101 0.40866 Eigenvalues --- 0.41132 0.41467 0.42124 0.42608 0.42969 Eigenvalues --- 0.43873 0.45312 0.45674 0.46252 0.46533 Eigenvalues --- 0.46762 0.47196 0.47536 0.47776 0.49845 Eigenvalues --- 0.50325 0.52193 0.52260 0.52599 0.53515 Eigenvalues --- 0.53953 0.54882 0.55881 0.57160 0.57834 Eigenvalues --- 0.60832 0.67272 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-7.38639752D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21405308D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 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0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94792 D33 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 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D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.208770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344308 7.762072 2 9 0 -0.192794 7.364513 1.408815 3 9 0 2.988641 10.101256 4.849802 4 8 0 2.753298 5.899695 5.089459 5 1 0 1.810209 5.708275 5.017220 6 7 0 4.879505 6.223218 1.535625 7 7 0 4.822764 8.231658 2.565764 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899191 7.717135 8.766761 10 7 0 -0.129055 9.168654 15.927190 11 6 0 4.929761 7.575330 1.428897 12 6 0 4.726988 6.045082 2.832381 13 6 0 4.435479 7.514589 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057336 4.144989 16 6 0 1.276532 7.346206 3.234051 17 6 0 0.555201 8.056954 2.292425 18 6 0 0.538596 9.448516 2.268181 19 6 0 1.343690 10.156668 3.144538 20 6 0 2.093882 9.443101 4.035542 21 6 0 2.584506 7.821475 6.499729 22 6 0 2.229475 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084713 6.438181 12.147086 27 6 0 0.722433 6.908535 13.395456 28 6 0 0.550628 8.280951 13.594279 29 6 0 0.744785 9.175768 12.537571 30 6 0 1.106492 8.695416 11.294132 31 6 0 0.175609 8.770772 14.882164 32 1 0 5.055384 8.089309 0.490454 33 1 0 4.634177 5.108348 3.353485 34 1 0 1.258244 6.267570 3.202136 35 1 0 -0.146267 9.934194 1.579231 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648494 4.628802 9.985845 38 1 0 1.217949 5.374853 12.012025 39 1 0 0.573497 6.221116 14.214753 40 1 0 0.611123 10.235621 12.696357 41 1 0 1.258228 9.376600 10.470343 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020850 6.851105 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200658 5.440433 4.153933 4.669823 7 N 6.484101 5.219798 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618897 2.865076 3.618253 9 N 2.598338 7.657683 4.713120 4.189885 4.254703 10 N 9.320711 14.630181 11.545489 11.681201 11.608722 11 C 7.235834 5.126930 4.674488 4.576512 5.108185 12 C 5.568775 5.288827 4.852255 3.001831 3.659858 13 C 4.246924 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479379 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063958 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843059 2.389683 2.694992 22 C 1.766721 6.672469 4.150845 2.852210 2.984232 23 C 1.677169 8.417663 6.559729 4.407526 4.361109 24 C 2.557299 8.559296 6.029031 4.879373 4.869721 25 C 3.983313 9.786929 7.035961 6.335607 6.300969 26 C 4.663071 10.853597 8.384116 7.272155 7.203756 27 C 6.038596 12.030175 9.399860 8.609980 8.533389 28 C 6.743145 12.242470 9.258687 9.102422 9.042740 29 C 6.300893 11.314101 8.061836 8.380999 8.349510 30 C 4.997514 10.058774 6.859173 7.001856 6.986978 31 C 8.165206 13.551546 10.503886 10.525427 10.457912 32 H 8.268944 5.376996 5.227166 5.589710 6.057400 33 H 5.025472 5.672008 5.465883 2.679094 3.332074 34 H 4.753550 2.554367 4.517325 2.435674 1.977879 35 H 8.059595 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189118 7.623824 5.177872 5.087106 38 H 4.369672 10.880119 8.761944 7.110181 7.027748 39 H 6.720189 12.879697 10.420686 9.387536 9.294465 40 H 7.134681 11.674679 8.199943 9.014103 8.994655 41 H 4.954285 9.394958 5.925363 6.578602 6.595289 42 H 4.882744 6.213413 2.330155 3.293170 4.059347 43 H 3.902822 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520258 14.280273 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636940 12.034583 16 C 4.138497 3.715696 3.435966 5.579980 12.900108 17 C 4.757619 4.279876 4.388757 6.621088 13.697113 18 C 5.457350 4.463563 4.867595 6.861519 13.678181 19 C 5.528346 4.018034 4.466450 6.153803 12.905090 20 C 4.937299 3.327858 3.468025 5.039970 12.100746 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453264 7.934173 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264085 9.270736 8.353269 2.431061 5.370234 26 C 11.271635 10.439890 9.438706 3.704820 4.818496 27 C 12.585965 11.655282 10.702905 4.843904 3.498978 28 C 12.976308 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378691 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986572 4.119273 3.586218 5.785940 13.125087 35 H 6.247529 5.344450 5.863534 7.794860 14.368378 36 H 6.181735 4.673869 4.143966 2.545962 9.701691 37 H 9.186284 8.838222 7.655901 3.329687 7.685670 38 H 11.130214 10.506563 9.414426 4.059816 5.615680 39 H 13.390369 12.561747 11.559308 5.803115 3.480517 40 H 12.604777 11.152699 10.534842 4.841860 3.482035 41 H 10.143305 8.746380 8.095666 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612350 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426261 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424749 22 C 6.771309 5.503597 3.564745 2.556191 3.607865 23 C 8.788089 7.188154 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325550 9.034229 6.989847 6.140868 7.021121 26 C 11.443648 10.009217 8.100946 7.267669 8.221876 27 C 12.702156 11.329632 9.336432 8.525508 9.416484 28 C 12.948792 11.758381 9.598526 8.809876 9.571114 29 C 11.978233 10.947595 8.687382 7.912679 8.567757 30 C 10.639306 9.577760 7.348190 6.542541 7.240137 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281897 3.495483 3.790414 2.785412 2.174664 35 H 5.599365 6.359574 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626531 7.915493 6.516596 5.651035 6.785041 38 H 11.429009 9.850300 8.137401 7.309227 8.353972 39 H 13.575310 12.117791 10.211550 9.408158 10.342661 40 H 12.356514 11.480373 9.142536 8.407971 8.942004 41 H 9.923329 9.026060 6.718912 5.936232 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665603 6.082659 5.489169 4.282132 23 C 6.431180 7.629162 8.223995 7.788545 6.641305 24 C 6.545373 7.634436 7.998965 7.393612 6.290134 25 C 7.850308 8.852062 9.098717 8.430218 7.405387 26 C 8.961222 10.000757 10.341814 9.743720 8.708909 27 C 10.185909 11.163518 11.414971 10.771149 9.793512 28 C 10.427608 11.304074 11.386126 10.646330 9.752009 29 C 9.496606 10.307798 10.275080 9.463081 8.612550 30 C 8.173995 9.041144 9.075101 8.282958 7.363497 31 C 11.786431 12.615670 12.637391 11.876741 11.035443 32 H 4.728556 4.847658 5.040747 5.009471 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854926 4.842635 3.901277 2.687328 37 H 7.287618 8.493305 9.166453 8.800778 7.666939 38 H 8.996805 10.104629 10.582946 10.075410 8.996787 39 H 11.060556 12.062857 12.374890 11.774184 10.784669 40 H 9.915983 10.629746 10.458090 9.580194 8.822492 41 H 7.515767 8.313486 8.233985 7.367715 6.489175 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619593 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606856 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667106 7.264844 8.713820 34 H 3.879137 4.600949 6.241743 6.585054 7.952695 35 H 6.010990 7.081356 9.173827 8.918120 9.959524 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684277 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524691 5.229448 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857842 12.841132 11.518705 33 H 9.575728 10.926280 11.472342 10.771198 9.400292 34 H 8.948260 10.227498 10.609009 9.791404 8.449726 35 H 11.198972 12.228346 12.148262 11.020635 9.873362 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291777 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258722 9.408737 9.522624 8.511985 7.226625 43 H 7.750189 9.004266 9.370704 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994214 5.009014 3.572622 0.000000 35 H 13.357589 5.625496 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828832 37 H 6.580216 10.665105 7.289202 6.989748 10.101461 38 H 4.566885 12.443503 9.311925 8.855095 11.466990 39 H 2.665426 14.557947 11.648799 11.033982 13.189443 40 H 2.667060 13.165947 11.391363 10.310404 11.146972 41 H 4.582931 10.755170 8.959055 7.905245 9.018613 42 H 10.845855 4.578993 3.826620 4.525708 6.122092 43 H 10.746817 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424133 10.335900 8.854400 43 H 3.371639 6.048259 7.698144 9.818782 9.106272 41 42 43 41 H 0.000000 42 H 6.495015 0.000000 43 H 6.738163 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426353456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074443177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000059 0.000033 -0.000018 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1989. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3061 3000. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001138 -0.000000254 -0.000000546 2 9 -0.000001785 0.000002783 0.000000644 3 9 0.000000956 -0.000000006 0.000000382 4 8 -0.000001592 0.000000075 -0.000000597 5 1 -0.000001734 0.000000666 -0.000000342 6 7 -0.000002456 -0.000000372 -0.000001157 7 7 -0.000000908 -0.000000598 -0.000000638 8 7 -0.000001257 -0.000000738 -0.000000859 9 7 0.000000632 -0.000000291 0.000000106 10 7 0.000003675 -0.000000761 0.000001052 11 6 -0.000001641 -0.000000398 -0.000000826 12 6 -0.000002168 -0.000000592 -0.000001129 13 6 -0.000000678 -0.000000907 -0.000000697 14 6 -0.000000690 -0.000000034 -0.000000327 15 6 -0.000000512 0.000000672 0.000000192 16 6 -0.000001233 0.000001442 0.000000216 17 6 -0.000001097 0.000002108 0.000000589 18 6 -0.000000253 0.000002102 0.000000927 19 6 0.000000446 0.000001516 0.000000841 20 6 0.000000290 0.000000693 0.000000475 21 6 0.000000018 -0.000000135 -0.000000082 22 6 -0.000000112 -0.000000234 -0.000000102 23 6 -0.000000524 -0.000000369 -0.000000430 24 6 0.000000411 -0.000000366 -0.000000023 25 6 0.000001070 -0.000000453 0.000000186 26 6 0.000000850 -0.000000599 0.000000039 27 6 0.000001503 -0.000000690 0.000000263 28 6 0.000002431 -0.000000622 0.000000644 29 6 0.000002685 -0.000000472 0.000000799 30 6 0.000002004 -0.000000413 0.000000575 31 6 0.000003111 -0.000000691 0.000000919 32 1 -0.000001613 -0.000000240 -0.000000743 33 1 -0.000002600 -0.000000673 -0.000001336 34 1 -0.000001930 0.000001454 -0.000000049 35 1 -0.000000146 0.000002718 0.000001261 36 1 0.000000716 -0.000000195 0.000000190 37 1 -0.000000913 -0.000000423 -0.000000578 38 1 0.000000137 -0.000000641 -0.000000243 39 1 0.000001331 -0.000000783 0.000000145 40 1 0.000003375 -0.000000431 0.000001108 41 1 0.000002182 -0.000000299 0.000000711 42 1 0.000000039 -0.000001124 -0.000000530 43 1 -0.000000880 -0.000001428 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000017 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities 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 21 22 23 24 105 DE= 4.77D-11 DEPred=-8.21D-12 R=-5.82D+00 Trust test=-5.82D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 Eigenvalues --- 0.00091 0.00328 0.00515 0.00621 0.01000 Eigenvalues --- 0.01173 0.01350 0.01530 0.01621 0.01840 Eigenvalues --- 0.01866 0.01876 0.01961 0.02083 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02293 Eigenvalues --- 0.02303 0.02380 0.02482 0.02492 0.02507 Eigenvalues --- 0.02725 0.03692 0.04676 0.05115 0.05487 Eigenvalues --- 0.05575 0.06429 0.06537 0.07263 0.07398 Eigenvalues --- 0.07962 0.08364 0.09147 0.11948 0.12763 Eigenvalues --- 0.14458 0.15790 0.15888 0.15954 0.15992 Eigenvalues --- 0.16003 0.16006 0.16015 0.16088 0.16101 Eigenvalues --- 0.16143 0.16780 0.20047 0.21663 0.22102 Eigenvalues --- 0.22825 0.23010 0.23225 0.23699 0.23836 Eigenvalues --- 0.23989 0.24366 0.24720 0.24913 0.25032 Eigenvalues --- 0.25183 0.25730 0.25878 0.26256 0.26863 Eigenvalues --- 0.28635 0.29352 0.33085 0.34058 0.34756 Eigenvalues --- 0.34913 0.35385 0.35536 0.35784 0.35867 Eigenvalues --- 0.35887 0.35932 0.35966 0.36162 0.36340 Eigenvalues --- 0.36445 0.36556 0.36830 0.38118 0.40883 Eigenvalues --- 0.41144 0.41464 0.42193 0.42618 0.42969 Eigenvalues --- 0.43887 0.45305 0.45674 0.46251 0.46539 Eigenvalues --- 0.46736 0.47199 0.47530 0.47793 0.49809 Eigenvalues --- 0.50318 0.52188 0.52380 0.52600 0.53517 Eigenvalues --- 0.53918 0.54890 0.55807 0.57091 0.57820 Eigenvalues --- 0.60840 0.67314 1.28842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-7.38063160D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06058310D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 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2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05172 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00007 -0.00007 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.001077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233363 5.344307 7.762078 2 9 0 -0.192810 7.364480 1.408841 3 9 0 2.988630 10.101256 4.849797 4 8 0 2.753324 5.899694 5.089464 5 1 0 1.810237 5.708265 5.017228 6 7 0 4.879504 6.223236 1.535615 7 7 0 4.822749 8.231675 2.565754 8 7 0 4.702748 7.230429 3.465407 9 7 0 1.899202 7.717133 8.766762 10 7 0 -0.129081 9.168661 15.927178 11 6 0 4.929744 7.575348 1.428886 12 6 0 4.727000 6.045098 2.832373 13 6 0 4.435489 7.514602 4.850570 14 6 0 2.939412 7.292769 5.172215 15 6 0 2.056324 8.057327 4.144995 16 6 0 1.276531 7.346189 3.234065 17 6 0 0.555186 8.056929 2.292444 18 6 0 0.538569 9.448491 2.268197 19 6 0 1.343664 10.156652 3.144547 20 6 0 2.093869 9.443092 4.035546 21 6 0 2.584520 7.821475 6.499730 22 6 0 2.229493 7.105357 7.620685 23 6 0 1.796174 5.502945 9.373473 24 6 0 1.660173 6.848507 9.749190 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084635 6.438176 12.147066 27 6 0 0.722348 6.908532 13.395433 28 6 0 0.550618 8.280955 13.594273 29 6 0 0.744855 9.175777 12.537583 30 6 0 1.106568 8.695423 11.294147 31 6 0 0.175591 8.770777 14.882154 32 1 0 5.055354 8.089328 0.490442 33 1 0 4.634205 5.108363 3.353478 34 1 0 1.258252 6.267553 3.202151 35 1 0 -0.146304 9.934162 1.579253 36 1 0 2.592012 8.895555 6.618912 37 1 0 1.648525 4.628799 9.985849 38 1 0 1.217808 5.374842 12.011992 39 1 0 0.573348 6.221109 14.214715 40 1 0 0.611251 10.235635 12.696382 41 1 0 1.258366 9.376611 10.470372 42 1 0 4.713462 8.545394 5.033822 43 1 0 5.020869 6.851123 5.483611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094436 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822274 5.200662 5.440428 4.153933 4.669821 7 N 6.484103 5.219799 3.475080 4.011205 4.631691 8 N 5.302517 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657668 4.713121 4.189885 4.254700 10 N 9.320713 14.630148 11.545485 11.681201 11.608717 11 C 7.235837 5.126931 4.674481 4.576510 5.108182 12 C 5.568782 5.288832 4.852252 3.001833 3.659858 13 C 4.246930 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042416 2.343233 3.623847 2.777727 2.479376 17 C 6.331784 1.348976 4.079336 4.160384 3.809964 18 C 7.063949 2.369917 3.618503 5.045656 4.812858 19 C 6.728433 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672458 4.150846 2.852210 2.984230 23 C 1.677169 8.417644 6.559730 4.407526 4.361104 24 C 2.557299 8.559276 6.029032 4.879373 4.869716 25 C 3.983314 9.786905 7.035961 6.335607 6.300965 26 C 4.663072 10.853542 8.384121 7.272155 7.203739 27 C 6.038598 12.030120 9.399863 8.609980 8.533374 28 C 6.743147 12.242441 9.258685 9.102423 9.042735 29 C 6.300894 11.314102 8.061829 8.381000 8.349516 30 C 4.997515 10.058780 6.859167 7.001857 6.986986 31 C 8.165208 13.551515 10.503883 10.525427 10.457907 32 H 8.268945 5.376995 5.227158 5.589708 6.057395 33 H 5.025482 5.672014 5.465882 2.679097 3.332078 34 H 4.753541 2.554367 4.517325 2.435674 1.977876 35 H 8.059584 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189098 7.623824 5.177871 5.087100 38 H 4.369674 10.880042 8.761954 7.110181 7.027721 39 H 6.720190 12.879623 10.420692 9.387535 9.294442 40 H 7.134682 11.674700 8.199932 9.014104 8.994668 41 H 4.954286 9.394995 5.925351 6.578604 6.595309 42 H 4.882748 6.213417 2.330154 3.293170 4.059347 43 H 3.902832 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520263 14.280274 13.505519 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783003 14.311258 13 C 3.585207 2.425809 1.439048 4.670153 12.093902 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259472 3.190220 2.854673 4.636933 12.034571 16 C 4.138499 3.715695 3.435968 5.579969 12.900088 17 C 4.757620 4.279875 4.388760 6.621075 13.697086 18 C 5.457350 4.463562 4.867597 6.861506 13.678152 19 C 5.528344 4.018030 4.466450 6.153794 12.905068 20 C 4.937296 3.327853 3.468023 5.039964 12.100733 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695430 5.791882 4.837248 1.340468 8.877946 23 C 8.453270 7.934177 6.807174 2.298117 7.752105 24 C 8.844087 7.969743 6.992071 1.332971 6.837549 25 C 10.264090 9.270739 8.353276 2.431061 5.370234 26 C 11.271651 10.439908 9.438729 3.704821 4.818496 27 C 12.585979 11.655297 10.702926 4.843905 3.498978 28 C 12.976313 11.827162 10.997168 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497890 8.738872 2.823649 4.818274 31 C 14.378696 13.174993 12.377800 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319808 33 H 2.146564 3.226629 2.126120 6.602240 14.045385 34 H 3.986575 4.119274 3.586221 5.785931 13.125069 35 H 6.247530 5.344449 5.863536 7.794845 14.368342 36 H 6.181733 4.673865 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655907 3.329687 7.685676 38 H 11.130241 10.506594 9.414463 4.059820 5.615679 39 H 13.390391 12.561770 11.559337 5.803117 3.480517 40 H 12.604763 11.152677 10.534823 4.841857 3.482036 41 H 10.143289 8.746353 8.095641 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937500 43 H 4.000112 3.234048 2.078033 4.612360 11.872703 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983226 3.592291 2.540239 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484909 4.662941 4.679197 3.815961 2.384400 18 C 4.847219 5.426263 5.059107 4.341026 2.785909 19 C 4.739893 5.333787 4.410252 3.854825 2.432271 20 C 4.280810 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424746 22 C 6.771309 5.503601 3.564749 2.556191 3.607860 23 C 8.788093 7.188162 5.609759 4.707550 5.824906 24 C 8.969161 7.608762 5.669439 4.773104 5.746755 25 C 10.325553 9.034237 6.989856 6.140868 7.021112 26 C 11.443662 10.009238 8.100973 7.267673 8.221859 27 C 12.702168 11.329652 9.336457 8.525510 9.416466 28 C 12.948794 11.758389 9.598534 8.809875 9.571103 29 C 11.978223 10.947591 8.687373 7.912676 8.567754 30 C 10.639296 9.577754 7.348179 6.542538 7.240136 31 C 14.318570 13.165937 10.970752 10.203241 10.923953 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281898 3.495488 3.790416 2.785412 2.174665 35 H 5.599364 6.359577 6.127693 5.422913 3.867443 36 H 5.843313 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915500 6.516603 5.651035 6.785034 38 H 11.429034 9.850334 8.137445 7.309234 8.353950 39 H 13.575329 12.117818 10.211585 9.408162 10.342638 40 H 12.356495 11.480360 9.142515 8.407965 8.942006 41 H 9.923308 9.026042 6.718881 5.936226 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469200 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549831 4.677061 4.973829 4.272006 2.990416 22 C 4.495395 5.665593 6.082650 5.489163 4.282129 23 C 6.431167 7.629146 8.223980 7.788535 6.641299 24 C 6.545359 7.634419 7.998948 7.393600 6.290127 25 C 7.850293 8.852042 9.098696 8.430203 7.405378 26 C 8.961188 10.000713 10.341771 9.743691 8.708894 27 C 10.185876 11.163474 11.414927 10.771118 9.793496 28 C 10.427590 11.304050 11.386100 10.646311 9.751997 29 C 9.496606 10.307797 10.275077 9.463077 8.612545 30 C 8.173998 9.041148 9.075104 8.282958 7.363495 31 C 11.786412 12.615644 12.637364 11.876720 11.035430 32 H 4.728554 4.847656 5.040742 5.009465 4.813609 33 H 4.036842 5.143756 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287604 8.493289 9.166438 8.800768 7.666933 38 H 8.996758 10.104567 10.582888 10.075372 8.996768 39 H 11.060513 12.062799 12.374833 11.774146 10.784648 40 H 9.915994 10.629762 10.458103 9.580199 8.822492 41 H 7.515789 8.313515 8.234012 7.367731 6.489182 42 H 4.060753 5.004499 5.088615 4.185815 2.943584 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502946 7.732661 9.809173 9.939382 11.272769 33 H 4.632611 5.289582 6.667118 7.264854 8.713831 34 H 3.879135 4.600942 6.241731 6.585041 7.952681 35 H 6.010986 7.081346 9.173809 8.918100 9.959500 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049764 5.868279 7.063604 43 H 2.812451 3.524699 5.229462 5.430419 6.752150 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664114 13.857840 12.841121 11.518693 33 H 9.575753 10.926303 11.472354 10.771197 9.400290 34 H 8.948226 10.227465 10.608992 9.791406 8.449731 35 H 11.198920 12.228292 12.148230 11.020632 9.873365 36 H 6.234692 7.305145 7.293880 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291783 4.306134 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258753 9.408765 9.522632 8.511972 7.226608 43 H 7.750232 9.004305 9.370720 8.570113 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891970 4.154575 0.000000 34 H 11.994197 5.009013 3.572629 0.000000 35 H 13.357555 5.625492 7.020646 4.248599 0.000000 36 H 8.610217 6.654036 5.401522 4.512158 5.828829 37 H 6.580222 10.665106 7.289212 6.989734 10.101443 38 H 4.566884 12.443524 9.311962 8.855047 11.466920 39 H 2.665426 14.557963 11.648829 11.033939 13.189373 40 H 2.667060 13.165927 11.391353 10.310417 11.146988 41 H 4.582931 10.755149 8.959041 7.905269 9.018646 42 H 10.845862 4.578994 3.826620 4.525711 6.122096 43 H 10.746833 5.144519 2.779242 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944345 2.472205 42 H 2.671268 7.018271 8.424183 10.335939 8.854371 43 H 3.371640 6.048271 7.698210 9.818836 9.106246 41 42 43 41 H 0.000000 42 H 6.494974 0.000000 43 H 6.738124 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356112 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429890788 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077980480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000068 -0.000037 0.000021 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2472 2412. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001171 -0.000000228 -0.000000555 2 9 -0.000001773 0.000002785 0.000000635 3 9 0.000000903 -0.000000056 0.000000331 4 8 -0.000001569 0.000000024 -0.000000586 5 1 -0.000001726 0.000000696 -0.000000335 6 7 -0.000002455 -0.000000368 -0.000001190 7 7 -0.000000853 -0.000000626 -0.000000645 8 7 -0.000001307 -0.000000812 -0.000000907 9 7 0.000000652 -0.000000276 0.000000046 10 7 0.000003691 -0.000000756 0.000001077 11 6 -0.000001658 -0.000000327 -0.000000872 12 6 -0.000002135 -0.000000579 -0.000001022 13 6 -0.000000706 -0.000000930 -0.000000623 14 6 -0.000000737 -0.000000022 -0.000000230 15 6 -0.000000509 0.000000743 0.000000137 16 6 -0.000001274 0.000001470 0.000000148 17 6 -0.000001107 0.000002164 0.000000598 18 6 -0.000000215 0.000002105 0.000000965 19 6 0.000000487 0.000001297 0.000000907 20 6 0.000000309 0.000000850 0.000000451 21 6 0.000000038 -0.000000229 -0.000000163 22 6 -0.000000040 -0.000000181 -0.000000107 23 6 -0.000000541 -0.000000361 -0.000000419 24 6 0.000000315 -0.000000406 0.000000065 25 6 0.000001109 -0.000000437 0.000000199 26 6 0.000000866 -0.000000604 0.000000015 27 6 0.000001531 -0.000000625 0.000000297 28 6 0.000002449 -0.000000645 0.000000609 29 6 0.000002634 -0.000000475 0.000000838 30 6 0.000002000 -0.000000443 0.000000569 31 6 0.000003082 -0.000000697 0.000000882 32 1 -0.000001604 -0.000000241 -0.000000760 33 1 -0.000002616 -0.000000670 -0.000001329 34 1 -0.000001936 0.000001457 -0.000000032 35 1 -0.000000155 0.000002720 0.000001249 36 1 0.000000719 -0.000000171 0.000000194 37 1 -0.000000912 -0.000000440 -0.000000538 38 1 0.000000177 -0.000000662 -0.000000265 39 1 0.000001347 -0.000000782 0.000000149 40 1 0.000003362 -0.000000446 0.000001101 41 1 0.000002156 -0.000000293 0.000000693 42 1 0.000000039 -0.000001112 -0.000000538 43 1 -0.000000866 -0.000001412 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000028 Search for a local minimum. Step number 106 out of a maximum of 236 All quantities 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 21 22 23 24 106 DE= -2.09D-11 DEPred=-1.00D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 Eigenvalues --- 0.00093 0.00352 0.00520 0.00617 0.00989 Eigenvalues --- 0.01174 0.01351 0.01524 0.01622 0.01840 Eigenvalues --- 0.01859 0.01876 0.01967 0.02081 0.02119 Eigenvalues --- 0.02124 0.02156 0.02183 0.02188 0.02221 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02293 Eigenvalues --- 0.02303 0.02383 0.02482 0.02490 0.02507 Eigenvalues --- 0.02723 0.03701 0.04672 0.05113 0.05483 Eigenvalues --- 0.05573 0.06444 0.06531 0.07258 0.07374 Eigenvalues --- 0.07953 0.08369 0.09141 0.11859 0.12751 Eigenvalues --- 0.14344 0.15794 0.15877 0.15954 0.15991 Eigenvalues --- 0.16003 0.16006 0.16015 0.16089 0.16098 Eigenvalues --- 0.16142 0.16768 0.20130 0.21606 0.22093 Eigenvalues --- 0.22828 0.23009 0.23221 0.23704 0.23836 Eigenvalues --- 0.23973 0.24342 0.24721 0.24907 0.25033 Eigenvalues --- 0.25181 0.25724 0.25877 0.26248 0.26867 Eigenvalues --- 0.28625 0.29358 0.33081 0.34034 0.34740 Eigenvalues --- 0.34912 0.35393 0.35536 0.35783 0.35868 Eigenvalues --- 0.35887 0.35933 0.35967 0.36157 0.36341 Eigenvalues --- 0.36444 0.36553 0.36824 0.38143 0.40894 Eigenvalues --- 0.41126 0.41463 0.42097 0.42618 0.42969 Eigenvalues --- 0.43878 0.45291 0.45627 0.46247 0.46539 Eigenvalues --- 0.46708 0.47201 0.47531 0.47804 0.49798 Eigenvalues --- 0.50318 0.52177 0.52338 0.52595 0.53504 Eigenvalues --- 0.53929 0.54855 0.55665 0.57069 0.57768 Eigenvalues --- 0.60836 0.67218 1.28839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.38000487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45331 0.54669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 0.00000 2.53312 R14 2.51895 0.00000 -0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 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-0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.055825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233346 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292432 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217886 5.374848 12.012010 39 1 0 0.573431 6.221113 14.214736 40 1 0 0.611181 10.235627 12.696368 41 1 0 1.258290 9.376605 10.470356 42 1 0 4.713460 8.545385 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417657 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420688 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279877 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612353 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021118 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495485 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431176 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728557 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996785 10.104602 10.582921 10.075393 8.996779 39 H 11.060538 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004497 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750207 9.004283 9.370710 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855075 11.466959 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905256 9.018629 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427409151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075498874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000037 0.000021 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 292. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2674 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 292. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000244 -0.000000557 2 9 -0.000001783 0.000002788 0.000000651 3 9 0.000000963 0.000000007 0.000000381 4 8 -0.000001590 0.000000079 -0.000000584 5 1 -0.000001734 0.000000672 -0.000000350 6 7 -0.000002453 -0.000000377 -0.000001146 7 7 -0.000000904 -0.000000605 -0.000000633 8 7 -0.000001251 -0.000000734 -0.000000846 9 7 0.000000637 -0.000000278 0.000000098 10 7 0.000003673 -0.000000760 0.000001066 11 6 -0.000001647 -0.000000394 -0.000000833 12 6 -0.000002174 -0.000000594 -0.000001137 13 6 -0.000000661 -0.000000912 -0.000000706 14 6 -0.000000702 -0.000000043 -0.000000308 15 6 -0.000000532 0.000000697 0.000000156 16 6 -0.000001243 0.000001439 0.000000214 17 6 -0.000001089 0.000002120 0.000000593 18 6 -0.000000238 0.000002126 0.000000937 19 6 0.000000443 0.000001444 0.000000842 20 6 0.000000272 0.000000711 0.000000457 21 6 0.000000020 -0.000000162 -0.000000073 22 6 -0.000000091 -0.000000221 -0.000000127 23 6 -0.000000551 -0.000000379 -0.000000405 24 6 0.000000394 -0.000000374 -0.000000036 25 6 0.000001082 -0.000000456 0.000000203 26 6 0.000000848 -0.000000605 0.000000057 27 6 0.000001510 -0.000000658 0.000000271 28 6 0.000002424 -0.000000618 0.000000663 29 6 0.000002668 -0.000000490 0.000000822 30 6 0.000002000 -0.000000395 0.000000583 31 6 0.000003125 -0.000000705 0.000000856 32 1 -0.000001611 -0.000000239 -0.000000744 33 1 -0.000002598 -0.000000673 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002715 0.000001263 36 1 0.000000722 -0.000000197 0.000000189 37 1 -0.000000913 -0.000000425 -0.000000560 38 1 0.000000152 -0.000000650 -0.000000255 39 1 0.000001335 -0.000000781 0.000000139 40 1 0.000003373 -0.000000438 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001126 -0.000000530 43 1 -0.000000883 -0.000001425 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000008 Search for a local minimum. Step number 107 out of a maximum of 236 All quantities 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 21 22 23 24 107 DE= -1.23D-11 DEPred=-1.06D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00090 0.00329 0.00514 0.00621 0.01000 Eigenvalues --- 0.01172 0.01351 0.01533 0.01621 0.01840 Eigenvalues --- 0.01866 0.01877 0.01963 0.02084 0.02119 Eigenvalues --- 0.02124 0.02162 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02294 Eigenvalues --- 0.02306 0.02381 0.02482 0.02493 0.02507 Eigenvalues --- 0.02725 0.03710 0.04683 0.05119 0.05491 Eigenvalues --- 0.05574 0.06438 0.06538 0.07258 0.07393 Eigenvalues --- 0.07955 0.08381 0.09149 0.11925 0.12762 Eigenvalues --- 0.14460 0.15798 0.15889 0.15952 0.15992 Eigenvalues --- 0.16003 0.16006 0.16015 0.16090 0.16101 Eigenvalues --- 0.16142 0.16787 0.20086 0.21659 0.22102 Eigenvalues --- 0.22828 0.23010 0.23226 0.23704 0.23833 Eigenvalues --- 0.23998 0.24388 0.24725 0.24911 0.25037 Eigenvalues --- 0.25184 0.25726 0.25880 0.26256 0.26867 Eigenvalues --- 0.28613 0.29370 0.33094 0.34126 0.34752 Eigenvalues --- 0.34910 0.35390 0.35537 0.35783 0.35868 Eigenvalues --- 0.35888 0.35935 0.35968 0.36160 0.36341 Eigenvalues --- 0.36446 0.36562 0.36841 0.38143 0.40905 Eigenvalues --- 0.41146 0.41456 0.42209 0.42637 0.42969 Eigenvalues --- 0.43903 0.45274 0.45652 0.46245 0.46543 Eigenvalues --- 0.46694 0.47207 0.47525 0.47813 0.49779 Eigenvalues --- 0.50307 0.52163 0.52435 0.52603 0.53508 Eigenvalues --- 0.53927 0.54870 0.55619 0.57046 0.57762 Eigenvalues --- 0.60855 0.67354 1.28835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.28710131D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.02519058D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 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0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08828 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.619512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192807 7.364485 1.408836 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810232 5.708267 5.017227 6 7 0 4.879506 6.223233 1.535617 7 7 0 4.822753 8.231673 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129075 9.168659 15.927181 11 6 0 4.929748 7.575345 1.428888 12 6 0 4.726999 6.045096 2.832375 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939409 7.292769 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276531 7.346192 3.234062 17 6 0 0.555189 8.056933 2.292440 18 6 0 0.538573 9.448495 2.268194 19 6 0 1.343667 10.156654 3.144545 20 6 0 2.093870 9.443094 4.035545 21 6 0 2.584516 7.821475 6.499730 22 6 0 2.229489 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084647 6.438177 12.147069 27 6 0 0.722362 6.908533 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744845 9.175776 12.537582 30 6 0 1.106557 8.695422 11.294145 31 6 0 0.175595 8.770776 14.882156 32 1 0 5.055361 8.089325 0.490445 33 1 0 4.634200 5.108361 3.353480 34 1 0 1.258251 6.267556 3.202148 35 1 0 -0.146299 9.934166 1.579248 36 1 0 2.592009 8.895555 6.618912 37 1 0 1.648520 4.628800 9.985849 38 1 0 1.217830 5.374844 12.011997 39 1 0 0.573371 6.221110 14.214721 40 1 0 0.611233 10.235633 12.696379 41 1 0 1.258345 9.376610 10.470368 42 1 0 4.713461 8.545392 5.033823 43 1 0 5.020865 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200662 5.440429 4.153934 4.669822 7 N 6.484103 5.219800 3.475082 4.011206 4.631692 8 N 5.302516 5.311677 3.618894 2.865077 3.618253 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320712 14.630156 11.545486 11.681201 11.608718 11 C 7.235836 5.126932 4.674483 4.576511 5.108184 12 C 5.568780 5.288831 4.852253 3.001832 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417649 6.559730 4.407526 4.361105 24 C 2.557299 8.559280 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853552 8.384120 7.272155 7.203741 27 C 6.038597 12.030131 9.399862 8.609980 8.533376 28 C 6.743146 12.242447 9.258686 9.102423 9.042736 29 C 6.300894 11.314104 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859168 7.001857 6.986985 31 C 8.165207 13.551522 10.503883 10.525427 10.457908 32 H 8.268945 5.376997 5.227160 5.589709 6.057397 33 H 5.025479 5.672013 5.465882 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189103 7.623824 5.177871 5.087101 38 H 4.369674 10.880055 8.761952 7.110181 7.027725 39 H 6.720190 12.879636 10.420691 9.387535 9.294446 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394991 5.925353 6.578604 6.595307 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636935 12.034574 16 C 4.138499 3.715696 3.435968 5.579972 12.900093 17 C 4.757621 4.279876 4.388760 6.621078 13.697092 18 C 5.457351 4.463563 4.867597 6.861509 13.678157 19 C 5.528346 4.018032 4.466450 6.153795 12.905072 20 C 4.937298 3.327855 3.468024 5.039965 12.100736 21 C 5.697698 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439905 9.438724 3.704821 4.818496 27 C 12.585977 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986575 4.119275 3.586221 5.785933 13.125073 35 H 6.247531 5.344451 5.863536 7.794847 14.368349 36 H 6.181734 4.673866 4.143965 2.545962 9.701689 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506589 9.414457 4.059820 5.615680 39 H 13.390387 12.561767 11.559332 5.803117 3.480517 40 H 12.604765 11.152680 10.534826 4.841858 3.482036 41 H 10.143292 8.746358 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709437 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847221 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607861 23 C 8.788093 7.188160 5.609758 4.707550 5.824908 24 C 8.969161 7.608761 5.669437 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009234 8.100968 7.267672 8.221862 27 C 12.702166 11.329648 9.336452 8.525510 9.416469 28 C 12.948794 11.758388 9.598532 8.809875 9.571105 29 C 11.978225 10.947591 8.687374 7.912677 8.567756 30 C 10.639298 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281899 3.495487 3.790416 2.785412 2.174664 35 H 5.599366 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915498 6.516602 5.651035 6.785035 38 H 11.429030 9.850328 8.137437 7.309233 8.353953 39 H 13.575326 12.117813 10.211579 9.408161 10.342642 40 H 12.356498 11.480362 9.142517 8.407966 8.942007 41 H 9.923312 9.026045 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082652 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788537 6.641300 24 C 6.545362 7.634423 7.998952 7.393602 6.290129 25 C 7.850296 8.852046 9.098700 8.430206 7.405380 26 C 8.961194 10.000721 10.341778 9.743695 8.708896 27 C 10.185882 11.163482 11.414935 10.771124 9.793499 28 C 10.427595 11.304055 11.386105 10.646315 9.751999 29 C 9.496607 10.307799 10.275079 9.463078 8.612547 30 C 8.173999 9.041149 9.075104 8.282958 7.363496 31 C 11.786416 12.615650 12.637369 11.876724 11.035433 32 H 4.728555 4.847658 5.040745 5.009468 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166441 8.800770 7.666934 38 H 8.996766 10.104577 10.582897 10.075378 8.996771 39 H 11.060520 12.062809 12.374842 11.774152 10.784652 40 H 9.915994 10.629761 10.458102 9.580200 8.822493 41 H 7.515787 8.313513 8.234009 7.367729 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272770 33 H 4.632610 5.289581 6.667115 7.264852 8.713829 34 H 3.879135 4.600943 6.241734 6.585044 7.952684 35 H 6.010986 7.081347 9.173813 8.918104 9.959504 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575748 10.926299 11.472351 10.771197 9.400289 34 H 8.948232 10.227471 10.608996 9.791407 8.449731 35 H 11.198928 12.228301 12.148237 11.020634 9.873366 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258747 9.408760 9.522630 8.511973 7.226610 43 H 7.750224 9.004298 9.370717 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994201 5.009014 3.572627 0.000000 35 H 13.357562 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989737 10.101446 38 H 4.566884 12.443521 9.311956 8.855055 11.466931 39 H 2.665426 14.557960 11.648824 11.033946 13.189385 40 H 2.667060 13.165931 11.391354 10.310416 11.146987 41 H 4.582931 10.755152 8.959043 7.905267 9.018642 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746829 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424175 10.335933 8.854374 43 H 3.371640 6.048268 7.698199 9.818826 9.106249 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428807861 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076897572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000027 -0.000015 0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001146 -0.000000240 -0.000000574 2 9 -0.000001782 0.000002787 0.000000644 3 9 0.000000907 -0.000000044 0.000000332 4 8 -0.000001584 0.000000057 -0.000000586 5 1 -0.000001726 0.000000688 -0.000000344 6 7 -0.000002453 -0.000000384 -0.000001156 7 7 -0.000000883 -0.000000597 -0.000000644 8 7 -0.000001269 -0.000000768 -0.000000870 9 7 0.000000638 -0.000000283 0.000000096 10 7 0.000003680 -0.000000756 0.000001077 11 6 -0.000001652 -0.000000364 -0.000000841 12 6 -0.000002163 -0.000000602 -0.000001099 13 6 -0.000000674 -0.000000909 -0.000000666 14 6 -0.000000721 -0.000000072 -0.000000262 15 6 -0.000000532 0.000000781 0.000000130 16 6 -0.000001266 0.000001444 0.000000179 17 6 -0.000001095 0.000002121 0.000000598 18 6 -0.000000228 0.000002126 0.000000943 19 6 0.000000492 0.000001345 0.000000904 20 6 0.000000310 0.000000799 0.000000472 21 6 0.000000030 -0.000000188 -0.000000104 22 6 -0.000000066 -0.000000199 -0.000000137 23 6 -0.000000552 -0.000000363 -0.000000388 24 6 0.000000363 -0.000000384 0.000000009 25 6 0.000001094 -0.000000455 0.000000197 26 6 0.000000858 -0.000000599 0.000000034 27 6 0.000001528 -0.000000659 0.000000274 28 6 0.000002435 -0.000000621 0.000000634 29 6 0.000002650 -0.000000482 0.000000817 30 6 0.000001995 -0.000000421 0.000000581 31 6 0.000003104 -0.000000699 0.000000874 32 1 -0.000001607 -0.000000240 -0.000000749 33 1 -0.000002606 -0.000000668 -0.000001337 34 1 -0.000001930 0.000001452 -0.000000044 35 1 -0.000000150 0.000002723 0.000001249 36 1 0.000000723 -0.000000187 0.000000190 37 1 -0.000000914 -0.000000429 -0.000000554 38 1 0.000000166 -0.000000650 -0.000000256 39 1 0.000001343 -0.000000783 0.000000148 40 1 0.000003365 -0.000000442 0.000001102 41 1 0.000002164 -0.000000297 0.000000697 42 1 0.000000032 -0.000001120 -0.000000534 43 1 -0.000000878 -0.000001420 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003680 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000014 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities 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 21 22 23 24 108 DE= -3.64D-12 DEPred=-1.62D-12 R= 2.25D+00 Trust test= 2.25D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00091 0.00346 0.00517 0.00619 0.00992 Eigenvalues --- 0.01176 0.01351 0.01527 0.01622 0.01840 Eigenvalues --- 0.01862 0.01876 0.01965 0.02083 0.02119 Eigenvalues --- 0.02124 0.02160 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02294 Eigenvalues --- 0.02307 0.02383 0.02482 0.02490 0.02507 Eigenvalues --- 0.02724 0.03715 0.04683 0.05116 0.05487 Eigenvalues --- 0.05573 0.06452 0.06525 0.07256 0.07363 Eigenvalues --- 0.07947 0.08382 0.09143 0.11884 0.12754 Eigenvalues --- 0.14350 0.15801 0.15879 0.15954 0.15991 Eigenvalues --- 0.16003 0.16007 0.16015 0.16090 0.16099 Eigenvalues --- 0.16143 0.16773 0.20183 0.21617 0.22096 Eigenvalues --- 0.22830 0.23009 0.23228 0.23704 0.23834 Eigenvalues --- 0.23994 0.24357 0.24726 0.24909 0.25039 Eigenvalues --- 0.25185 0.25724 0.25878 0.26251 0.26870 Eigenvalues --- 0.28605 0.29388 0.33084 0.34155 0.34747 Eigenvalues --- 0.34908 0.35397 0.35536 0.35783 0.35869 Eigenvalues --- 0.35889 0.35935 0.35969 0.36156 0.36341 Eigenvalues --- 0.36446 0.36565 0.36838 0.38166 0.40925 Eigenvalues --- 0.41108 0.41452 0.42121 0.42629 0.42969 Eigenvalues --- 0.43904 0.45258 0.45614 0.46243 0.46535 Eigenvalues --- 0.46675 0.47206 0.47522 0.47820 0.49770 Eigenvalues --- 0.50305 0.52159 0.52393 0.52605 0.53506 Eigenvalues --- 0.53925 0.54836 0.55506 0.57037 0.57730 Eigenvalues --- 0.60858 0.67319 1.28831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.27181083D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.08085382D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 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2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 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0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.899377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233338 5.344308 7.762073 2 9 0 -0.192796 7.364508 1.408819 3 9 0 2.988639 10.101256 4.849801 4 8 0 2.753302 5.899695 5.089460 5 1 0 1.810213 5.708273 5.017221 6 7 0 4.879505 6.223221 1.535624 7 7 0 4.822763 8.231661 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129059 9.168655 15.927189 11 6 0 4.929759 7.575333 1.428896 12 6 0 4.726990 6.045085 2.832380 13 6 0 4.435480 7.514591 4.850577 14 6 0 2.939400 7.292769 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346203 3.234053 17 6 0 0.555199 8.056950 2.292427 18 6 0 0.538591 9.448512 2.268183 19 6 0 1.343686 10.156665 3.144539 20 6 0 2.093879 9.443099 4.035543 21 6 0 2.584507 7.821475 6.499729 22 6 0 2.229477 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373471 24 6 0 1.660164 6.848508 9.749190 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084700 6.438180 12.147083 27 6 0 0.722419 6.908535 13.395453 28 6 0 0.550627 8.280951 13.594278 29 6 0 0.744797 9.175770 12.537573 30 6 0 1.106505 8.695417 11.294135 31 6 0 0.175606 8.770773 14.882162 32 1 0 5.055381 8.089312 0.490453 33 1 0 4.634181 5.108350 3.353485 34 1 0 1.258246 6.267568 3.202138 35 1 0 -0.146273 9.934188 1.579234 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648499 4.628801 9.985846 38 1 0 1.217926 5.374851 12.012019 39 1 0 0.573473 6.221115 14.214747 40 1 0 0.611145 10.235623 12.696361 41 1 0 1.258251 9.376602 10.470348 42 1 0 4.713460 8.545381 5.033829 43 1 0 5.020852 6.851108 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200659 5.440432 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618896 2.865076 3.618253 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630177 11.545488 11.681201 11.608721 11 C 7.235834 5.126931 4.674487 4.576512 5.108186 12 C 5.568776 5.288828 4.852255 3.001831 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160384 3.809967 18 C 7.063957 2.369917 3.618503 5.045656 4.812860 19 C 6.728438 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389683 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417661 6.559729 4.407526 4.361108 24 C 2.557299 8.559293 6.029031 4.879373 4.869720 25 C 3.983313 9.786926 7.035961 6.335607 6.300969 26 C 4.663071 10.853589 8.384117 7.272155 7.203753 27 C 6.038596 12.030167 9.399860 8.609980 8.533386 28 C 6.743145 12.242466 9.258687 9.102422 9.042739 29 C 6.300893 11.314103 8.061835 8.380999 8.349511 30 C 4.997514 10.058776 6.859172 7.001856 6.986979 31 C 8.165206 13.551542 10.503885 10.525427 10.457911 32 H 8.268944 5.376997 5.227166 5.589710 6.057400 33 H 5.025473 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435674 1.977879 35 H 8.059594 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189116 7.623824 5.177872 5.087106 38 H 4.369673 10.880107 8.761946 7.110181 7.027743 39 H 6.720189 12.879686 10.420687 9.387535 9.294461 40 H 7.134681 11.674684 8.199941 9.014103 8.994657 41 H 4.954285 9.394965 5.925361 6.578603 6.595293 42 H 4.882744 6.213414 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435966 5.579979 12.900105 17 C 4.757620 4.279876 4.388758 6.621087 13.697110 18 C 5.457351 4.463564 4.867596 6.861518 13.678177 19 C 5.528346 4.018034 4.466450 6.153802 12.905087 20 C 4.937299 3.327858 3.468025 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271638 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500453 30 C 10.750620 9.497900 8.738880 2.823651 4.818274 31 C 14.378692 13.174991 12.377795 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986572 4.119274 3.586218 5.785939 13.125084 35 H 6.247530 5.344451 5.863535 7.794858 14.368373 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685671 38 H 11.130218 10.506568 9.414431 4.059817 5.615680 39 H 13.390373 12.561751 11.559312 5.803115 3.480517 40 H 12.604774 11.152695 10.534839 4.841860 3.482035 41 H 10.143303 8.746376 8.095661 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937493 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662939 4.679195 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609752 4.707550 5.824912 24 C 8.969159 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443650 10.009220 8.100950 7.267670 8.221874 27 C 12.702158 11.329635 9.336436 8.525508 9.416481 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639305 9.577759 7.348188 6.542541 7.240137 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599366 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516597 5.651035 6.785040 38 H 11.429013 9.850306 8.137408 7.309228 8.353969 39 H 13.575313 12.117795 10.211555 9.408158 10.342657 40 H 12.356511 11.480371 9.142532 8.407970 8.942005 41 H 9.923326 9.026057 6.718906 5.936231 6.510572 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495401 5.665602 6.082658 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998963 7.393610 6.290133 25 C 7.850306 8.852059 9.098714 8.430216 7.405386 26 C 8.961217 10.000751 10.341808 9.743715 8.708907 27 C 10.185904 11.163512 11.414964 10.771144 9.793510 28 C 10.427606 11.304071 11.386122 10.646328 9.752007 29 C 9.496607 10.307799 10.275081 9.463081 8.612550 30 C 8.173996 9.041145 9.075102 8.282959 7.363497 31 C 11.786429 12.615667 12.637388 11.876738 11.035441 32 H 4.728556 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287616 8.493303 9.166451 8.800777 7.666938 38 H 8.996798 10.104619 10.582937 10.075404 8.996784 39 H 11.060550 12.062849 12.374882 11.774178 10.784666 40 H 9.915986 10.629750 10.458093 9.580196 8.822492 41 H 7.515771 8.313492 8.233990 7.367718 6.489177 42 H 4.060750 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667108 7.264845 8.713821 34 H 3.879137 4.600948 6.241742 6.585053 7.952693 35 H 6.010989 7.081354 9.173825 8.918117 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868272 7.063596 43 H 2.812448 3.524692 5.229449 5.430407 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664107 13.857841 12.841130 11.518703 33 H 9.575731 10.926283 11.472344 10.771197 9.400291 34 H 8.948255 10.227493 10.609007 9.791405 8.449727 35 H 11.198964 12.228338 12.148258 11.020635 9.873363 36 H 6.234688 7.305143 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258727 9.408741 9.522625 8.511983 7.226622 43 H 7.750196 9.004272 9.370706 8.570120 7.244699 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009014 3.572622 0.000000 35 H 13.357584 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828831 37 H 6.580217 10.665105 7.289203 6.989746 10.101459 38 H 4.566884 12.443506 9.311930 8.855088 11.466979 39 H 2.665426 14.557950 11.648803 11.033976 13.189433 40 H 2.667060 13.165944 11.391360 10.310407 11.146976 41 H 4.582931 10.755167 8.959052 7.905250 9.018620 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746819 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302037 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424141 10.335906 8.854395 43 H 3.371639 6.048260 7.698154 9.818790 9.106267 41 42 43 41 H 0.000000 42 H 6.495008 0.000000 43 H 6.738155 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426653994 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074743717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000046 0.000026 -0.000014 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2398 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2877 225. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000253 -0.000000553 2 9 -0.000001786 0.000002785 0.000000647 3 9 0.000000949 -0.000000006 0.000000372 4 8 -0.000001593 0.000000084 -0.000000591 5 1 -0.000001732 0.000000667 -0.000000346 6 7 -0.000002455 -0.000000377 -0.000001148 7 7 -0.000000911 -0.000000594 -0.000000640 8 7 -0.000001248 -0.000000732 -0.000000847 9 7 0.000000631 -0.000000289 0.000000113 10 7 0.000003674 -0.000000763 0.000001057 11 6 -0.000001642 -0.000000401 -0.000000824 12 6 -0.000002175 -0.000000597 -0.000001144 13 6 -0.000000669 -0.000000905 -0.000000702 14 6 -0.000000690 -0.000000056 -0.000000323 15 6 -0.000000528 0.000000699 0.000000171 16 6 -0.000001236 0.000001436 0.000000220 17 6 -0.000001093 0.000002104 0.000000592 18 6 -0.000000250 0.000002115 0.000000927 19 6 0.000000449 0.000001492 0.000000844 20 6 0.000000293 0.000000700 0.000000481 21 6 0.000000019 -0.000000137 -0.000000070 22 6 -0.000000108 -0.000000231 -0.000000117 23 6 -0.000000539 -0.000000367 -0.000000412 24 6 0.000000408 -0.000000368 -0.000000034 25 6 0.000001076 -0.000000459 0.000000192 26 6 0.000000850 -0.000000596 0.000000042 27 6 0.000001509 -0.000000692 0.000000260 28 6 0.000002428 -0.000000619 0.000000649 29 6 0.000002680 -0.000000475 0.000000798 30 6 0.000002001 -0.000000407 0.000000580 31 6 0.000003114 -0.000000688 0.000000907 32 1 -0.000001612 -0.000000239 -0.000000742 33 1 -0.000002598 -0.000000672 -0.000001338 34 1 -0.000001929 0.000001456 -0.000000052 35 1 -0.000000143 0.000002718 0.000001260 36 1 0.000000720 -0.000000198 0.000000189 37 1 -0.000000911 -0.000000423 -0.000000574 38 1 0.000000141 -0.000000643 -0.000000245 39 1 0.000001333 -0.000000782 0.000000145 40 1 0.000003373 -0.000000432 0.000001107 41 1 0.000002178 -0.000000300 0.000000710 42 1 0.000000036 -0.000001127 -0.000000530 43 1 -0.000000883 -0.000001428 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000012 Search for a local minimum. Step number 109 out of a maximum of 236 All quantities 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 21 22 23 24 109 DE= -4.55D-13 DEPred=-4.90D-12 R= 9.28D-02 Trust test= 9.28D-02 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00090 0.00332 0.00512 0.00620 0.00999 Eigenvalues --- 0.01174 0.01351 0.01533 0.01621 0.01840 Eigenvalues --- 0.01866 0.01876 0.01963 0.02084 0.02119 Eigenvalues --- 0.02124 0.02162 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02294 Eigenvalues --- 0.02308 0.02381 0.02482 0.02492 0.02507 Eigenvalues --- 0.02726 0.03725 0.04698 0.05120 0.05506 Eigenvalues --- 0.05573 0.06441 0.06522 0.07269 0.07384 Eigenvalues --- 0.07948 0.08384 0.09148 0.11903 0.12760 Eigenvalues --- 0.14451 0.15802 0.15885 0.15954 0.15992 Eigenvalues --- 0.16003 0.16006 0.16015 0.16090 0.16102 Eigenvalues --- 0.16143 0.16776 0.20166 0.21670 0.22106 Eigenvalues --- 0.22829 0.23010 0.23235 0.23702 0.23833 Eigenvalues --- 0.24008 0.24393 0.24727 0.24917 0.25043 Eigenvalues --- 0.25187 0.25736 0.25885 0.26257 0.26887 Eigenvalues --- 0.28598 0.29406 0.33086 0.34175 0.34750 Eigenvalues --- 0.34908 0.35396 0.35537 0.35784 0.35869 Eigenvalues --- 0.35889 0.35936 0.35971 0.36165 0.36341 Eigenvalues --- 0.36446 0.36570 0.36854 0.38154 0.40931 Eigenvalues --- 0.41142 0.41460 0.42193 0.42654 0.42968 Eigenvalues --- 0.43911 0.45237 0.45631 0.46240 0.46534 Eigenvalues --- 0.46677 0.47209 0.47517 0.47830 0.49754 Eigenvalues --- 0.50299 0.52146 0.52491 0.52606 0.53507 Eigenvalues --- 0.53953 0.54836 0.55495 0.57039 0.57736 Eigenvalues --- 0.60861 0.67363 1.28833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.61279988D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.97480994D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 -0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 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0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 -0.00000 0.00000 -0.00005 -0.00005 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000032 0.000004 NO Predicted change in Energy=-5.003316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344307 7.762077 2 9 0 -0.192807 7.364484 1.408837 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810233 5.708266 5.017227 6 7 0 4.879505 6.223233 1.535617 7 7 0 4.822752 8.231673 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899200 7.717133 8.766762 10 7 0 -0.129076 9.168660 15.927180 11 6 0 4.929747 7.575346 1.428888 12 6 0 4.726999 6.045096 2.832374 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939410 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276531 7.346191 3.234062 17 6 0 0.555188 8.056932 2.292440 18 6 0 0.538572 9.448494 2.268194 19 6 0 1.343667 10.156654 3.144545 20 6 0 2.093870 9.443093 4.035545 21 6 0 2.584517 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796172 5.502945 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084645 6.438177 12.147068 27 6 0 0.722360 6.908533 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744846 9.175776 12.537582 30 6 0 1.106559 8.695422 11.294145 31 6 0 0.175594 8.770777 14.882156 32 1 0 5.055359 8.089326 0.490444 33 1 0 4.634201 5.108361 3.353479 34 1 0 1.258251 6.267555 3.202149 35 1 0 -0.146299 9.934166 1.579249 36 1 0 2.592010 8.895555 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217826 5.374843 12.011996 39 1 0 0.573368 6.221110 14.214720 40 1 0 0.611236 10.235633 12.696379 41 1 0 1.258349 9.376610 10.470369 42 1 0 4.713461 8.545392 5.033823 43 1 0 5.020866 6.851121 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200661 5.440429 4.153934 4.669822 7 N 6.484103 5.219800 3.475081 4.011206 4.631691 8 N 5.302516 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630154 11.545486 11.681201 11.608717 11 C 7.235836 5.126931 4.674482 4.576511 5.108183 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777728 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809965 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887897 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843059 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559279 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853550 8.384120 7.272155 7.203741 27 C 6.038597 12.030129 9.399862 8.609980 8.533376 28 C 6.743146 12.242446 9.258685 9.102423 9.042736 29 C 6.300894 11.314104 8.061830 8.381000 8.349515 30 C 4.997515 10.058781 6.859167 7.001857 6.986985 31 C 8.165207 13.551521 10.503883 10.525427 10.457908 32 H 8.268945 5.376996 5.227159 5.589709 6.057397 33 H 5.025480 5.672013 5.465882 2.679097 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177871 5.087101 38 H 4.369674 10.880053 8.761952 7.110181 7.027724 39 H 6.720190 12.879634 10.420691 9.387535 9.294445 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394992 5.925353 6.578604 6.595307 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259472 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715695 3.435968 5.579971 12.900092 17 C 4.757620 4.279875 4.388759 6.621078 13.697091 18 C 5.457350 4.463562 4.867597 6.861508 13.678156 19 C 5.528345 4.018031 4.466450 6.153795 12.905071 20 C 4.937297 3.327854 3.468023 5.039965 12.100735 21 C 5.697698 4.544679 3.747444 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453269 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969742 6.992070 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738873 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602239 14.045383 34 H 3.986574 4.119274 3.586221 5.785932 13.125072 35 H 6.247530 5.344450 5.863536 7.794847 14.368348 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655906 3.329687 7.685675 38 H 11.130237 10.506589 9.414458 4.059820 5.615680 39 H 13.390388 12.561767 11.559333 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841858 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592290 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552530 2.554301 1.394127 17 C 4.484910 4.662941 4.679197 3.815961 2.384400 18 C 4.847219 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188160 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034236 6.989854 6.140868 7.021114 26 C 11.443660 10.009235 8.100969 7.267672 8.221862 27 C 12.702167 11.329649 9.336453 8.525510 9.416469 28 C 12.948794 11.758388 9.598532 8.809875 9.571105 29 C 11.978224 10.947591 8.687374 7.912676 8.567755 30 C 10.639297 9.577755 7.348180 6.542538 7.240137 31 C 14.318570 13.165936 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281898 3.495487 3.790416 2.785412 2.174664 35 H 5.599365 6.359577 6.127693 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516602 5.651035 6.785035 38 H 11.429031 9.850329 8.137438 7.309233 8.353953 39 H 13.575327 12.117814 10.211580 9.408161 10.342642 40 H 12.356497 11.480361 9.142517 8.407966 8.942007 41 H 9.923311 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431170 7.629149 8.223983 7.788537 6.641300 24 C 6.545362 7.634422 7.998951 7.393602 6.290128 25 C 7.850296 8.852045 9.098700 8.430206 7.405380 26 C 8.961193 10.000719 10.341777 9.743695 8.708896 27 C 10.185881 11.163480 11.414933 10.771123 9.793498 28 C 10.427594 11.304054 11.386104 10.646314 9.751999 29 C 9.496607 10.307798 10.275079 9.463078 8.612546 30 C 8.173998 9.041149 9.075104 8.282958 7.363496 31 C 11.786416 12.615649 12.637368 11.876723 11.035432 32 H 4.728554 4.847657 5.040744 5.009466 4.813610 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166441 8.800769 7.666934 38 H 8.996765 10.104576 10.582896 10.075377 8.996771 39 H 11.060519 12.062807 12.374841 11.774151 10.784651 40 H 9.915994 10.629761 10.458102 9.580199 8.822492 41 H 7.515787 8.313513 8.234009 7.367730 6.489181 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809173 9.939382 11.272769 33 H 4.632611 5.289581 6.667116 7.264852 8.713829 34 H 3.879135 4.600943 6.241733 6.585044 7.952683 35 H 6.010986 7.081347 9.173813 8.918104 9.959504 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472352 10.771197 9.400289 34 H 8.948231 10.227471 10.608995 9.791407 8.449731 35 H 11.198927 12.228300 12.148236 11.020633 9.873366 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522630 8.511973 7.226610 43 H 7.750226 9.004300 9.370718 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994200 5.009014 3.572627 0.000000 35 H 13.357561 5.625494 7.020645 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828829 37 H 6.580221 10.665106 7.289210 6.989737 10.101446 38 H 4.566884 12.443522 9.311957 8.855054 11.466929 39 H 2.665426 14.557961 11.648825 11.033945 13.189383 40 H 2.667060 13.165930 11.391354 10.310416 11.146987 41 H 4.582931 10.755151 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746830 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424176 10.335934 8.854374 43 H 3.371640 6.048268 7.698201 9.818828 9.106249 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429184270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077273970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000048 -0.000027 0.000015 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3145 3021. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001152 -0.000000235 -0.000000562 2 9 -0.000001777 0.000002788 0.000000640 3 9 0.000000911 -0.000000041 0.000000337 4 8 -0.000001574 0.000000049 -0.000000589 5 1 -0.000001729 0.000000690 -0.000000339 6 7 -0.000002459 -0.000000373 -0.000001169 7 7 -0.000000875 -0.000000615 -0.000000646 8 7 -0.000001282 -0.000000788 -0.000000881 9 7 0.000000646 -0.000000277 0.000000075 10 7 0.000003685 -0.000000756 0.000001074 11 6 -0.000001648 -0.000000347 -0.000000860 12 6 -0.000002150 -0.000000590 -0.000001064 13 6 -0.000000688 -0.000000920 -0.000000652 14 6 -0.000000723 -0.000000052 -0.000000253 15 6 -0.000000522 0.000000756 0.000000136 16 6 -0.000001269 0.000001454 0.000000168 17 6 -0.000001100 0.000002147 0.000000600 18 6 -0.000000222 0.000002110 0.000000954 19 6 0.000000482 0.000001336 0.000000895 20 6 0.000000305 0.000000810 0.000000461 21 6 0.000000030 -0.000000202 -0.000000127 22 6 -0.000000060 -0.000000194 -0.000000122 23 6 -0.000000554 -0.000000363 -0.000000405 24 6 0.000000345 -0.000000393 0.000000028 25 6 0.000001100 -0.000000448 0.000000199 26 6 0.000000862 -0.000000599 0.000000026 27 6 0.000001528 -0.000000640 0.000000285 28 6 0.000002440 -0.000000631 0.000000625 29 6 0.000002643 -0.000000482 0.000000830 30 6 0.000001997 -0.000000429 0.000000576 31 6 0.000003097 -0.000000701 0.000000876 32 1 -0.000001606 -0.000000240 -0.000000755 33 1 -0.000002610 -0.000000671 -0.000001332 34 1 -0.000001933 0.000001456 -0.000000038 35 1 -0.000000150 0.000002720 0.000001250 36 1 0.000000722 -0.000000180 0.000000192 37 1 -0.000000912 -0.000000435 -0.000000545 38 1 0.000000171 -0.000000659 -0.000000261 39 1 0.000001345 -0.000000782 0.000000148 40 1 0.000003363 -0.000000444 0.000001101 41 1 0.000002161 -0.000000295 0.000000695 42 1 0.000000036 -0.000001116 -0.000000535 43 1 -0.000000873 -0.000001418 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000019 Search for a local minimum. Step number 110 out of a maximum of 236 All quantities 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 21 22 23 24 110 DE= 8.64D-12 DEPred=-5.00D-12 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00092 0.00346 0.00516 0.00621 0.00990 Eigenvalues --- 0.01174 0.01351 0.01527 0.01622 0.01840 Eigenvalues --- 0.01861 0.01877 0.01967 0.02082 0.02119 Eigenvalues --- 0.02124 0.02157 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02293 Eigenvalues --- 0.02306 0.02383 0.02482 0.02491 0.02507 Eigenvalues --- 0.02725 0.03726 0.04701 0.05121 0.05495 Eigenvalues --- 0.05573 0.06449 0.06505 0.07266 0.07355 Eigenvalues --- 0.07948 0.08382 0.09143 0.11891 0.12754 Eigenvalues --- 0.14347 0.15802 0.15876 0.15953 0.15991 Eigenvalues --- 0.16003 0.16007 0.16015 0.16089 0.16100 Eigenvalues --- 0.16143 0.16769 0.20183 0.21610 0.22096 Eigenvalues --- 0.22831 0.23010 0.23230 0.23702 0.23831 Eigenvalues --- 0.23993 0.24360 0.24729 0.24910 0.25043 Eigenvalues --- 0.25182 0.25725 0.25881 0.26239 0.26892 Eigenvalues --- 0.28603 0.29398 0.33085 0.34173 0.34740 Eigenvalues --- 0.34906 0.35389 0.35535 0.35783 0.35869 Eigenvalues --- 0.35890 0.35937 0.35971 0.36159 0.36342 Eigenvalues --- 0.36446 0.36570 0.36854 0.38120 0.40925 Eigenvalues --- 0.41099 0.41452 0.42152 0.42646 0.42968 Eigenvalues --- 0.43885 0.45216 0.45589 0.46238 0.46521 Eigenvalues --- 0.46666 0.47209 0.47516 0.47834 0.49720 Eigenvalues --- 0.50301 0.52149 0.52452 0.52607 0.53506 Eigenvalues --- 0.53929 0.54806 0.55439 0.57039 0.57708 Eigenvalues --- 0.60855 0.67238 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-7.11501865D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.19265996D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 -0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88674 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05172 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08823 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000039 0.000004 NO Predicted change in Energy=-8.086689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233334 5.344308 7.762072 2 9 0 -0.192794 7.364513 1.408816 3 9 0 2.988642 10.101255 4.849802 4 8 0 2.753298 5.899695 5.089459 5 1 0 1.810209 5.708275 5.017220 6 7 0 4.879505 6.223218 1.535625 7 7 0 4.822765 8.231658 2.565764 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899191 7.717135 8.766761 10 7 0 -0.129056 9.168654 15.927190 11 6 0 4.929761 7.575330 1.428897 12 6 0 4.726988 6.045082 2.832381 13 6 0 4.435480 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056325 8.057336 4.144989 16 6 0 1.276532 7.346206 3.234051 17 6 0 0.555201 8.056954 2.292426 18 6 0 0.538596 9.448516 2.268181 19 6 0 1.343690 10.156668 3.144539 20 6 0 2.093882 9.443101 4.035543 21 6 0 2.584506 7.821474 6.499729 22 6 0 2.229475 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084712 6.438181 12.147086 27 6 0 0.722433 6.908535 13.395456 28 6 0 0.550628 8.280951 13.594279 29 6 0 0.744785 9.175768 12.537571 30 6 0 1.106492 8.695416 11.294132 31 6 0 0.175609 8.770772 14.882164 32 1 0 5.055384 8.089310 0.490454 33 1 0 4.634177 5.108348 3.353485 34 1 0 1.258244 6.267570 3.202136 35 1 0 -0.146267 9.934194 1.579231 36 1 0 2.592004 8.895555 6.618912 37 1 0 1.648494 4.628802 9.985845 38 1 0 1.217949 5.374853 12.012025 39 1 0 0.573496 6.221116 14.214753 40 1 0 0.611123 10.235621 12.696357 41 1 0 1.258228 9.376600 10.470343 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020850 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822269 5.200658 5.440433 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618897 2.865076 3.618253 9 N 2.598338 7.657682 4.713120 4.189885 4.254703 10 N 9.320711 14.630180 11.545488 11.681201 11.608722 11 C 7.235834 5.126930 4.674488 4.576512 5.108186 12 C 5.568775 5.288827 4.852255 3.001831 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479379 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063958 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694992 22 C 1.766721 6.672468 4.150845 2.852210 2.984232 23 C 1.677169 8.417663 6.559729 4.407526 4.361109 24 C 2.557299 8.559295 6.029031 4.879373 4.869721 25 C 3.983313 9.786929 7.035961 6.335607 6.300969 26 C 4.663071 10.853596 8.384116 7.272155 7.203756 27 C 6.038596 12.030175 9.399860 8.609980 8.533389 28 C 6.743145 12.242469 9.258687 9.102422 9.042740 29 C 6.300893 11.314101 8.061836 8.380999 8.349510 30 C 4.997514 10.058773 6.859173 7.001856 6.986978 31 C 8.165206 13.551545 10.503885 10.525428 10.457912 32 H 8.268944 5.376996 5.227166 5.589710 6.057400 33 H 5.025472 5.672008 5.465883 2.679094 3.332074 34 H 4.753550 2.554367 4.517325 2.435674 1.977879 35 H 8.059595 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189118 7.623823 5.177872 5.087106 38 H 4.369672 10.880119 8.761944 7.110181 7.027748 39 H 6.720189 12.879696 10.420686 9.387536 9.294465 40 H 7.134681 11.674678 8.199943 9.014103 8.994655 41 H 4.954285 9.394957 5.925363 6.578603 6.595289 42 H 4.882744 6.213413 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520259 14.280273 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636940 12.034583 16 C 4.138498 3.715696 3.435966 5.579980 12.900107 17 C 4.757619 4.279876 4.388758 6.621088 13.697112 18 C 5.457350 4.463564 4.867595 6.861519 13.678180 19 C 5.528346 4.018034 4.466450 6.153803 12.905089 20 C 4.937299 3.327858 3.468025 5.039970 12.100746 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453264 7.934173 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271636 10.439891 9.438706 3.704820 4.818496 27 C 12.585965 11.655282 10.702905 4.843904 3.498978 28 C 12.976308 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986572 4.119274 3.586218 5.785940 13.125086 35 H 6.247529 5.344450 5.863534 7.794859 14.368377 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685670 38 H 11.130215 10.506563 9.414426 4.059816 5.615680 39 H 13.390370 12.561747 11.559308 5.803115 3.480517 40 H 12.604777 11.152699 10.534842 4.841860 3.482035 41 H 10.143305 8.746380 8.095666 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612350 11.872687 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552528 2.554301 1.394127 17 C 4.484910 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426261 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503597 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325550 9.034229 6.989847 6.140868 7.021121 26 C 11.443648 10.009217 8.100946 7.267669 8.221876 27 C 12.702156 11.329633 9.336432 8.525508 9.416483 28 C 12.948792 11.758382 9.598526 8.809876 9.571113 29 C 11.978233 10.947595 8.687382 7.912679 8.567757 30 C 10.639306 9.577760 7.348191 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199110 4.727685 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495483 3.790414 2.785412 2.174664 35 H 5.599366 6.359574 6.127691 5.422913 3.867443 36 H 5.843317 5.198189 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516596 5.651035 6.785041 38 H 11.429009 9.850301 8.137401 7.309227 8.353972 39 H 13.575310 12.117791 10.211550 9.408158 10.342660 40 H 12.356513 11.480373 9.142536 8.407971 8.942003 41 H 9.923329 9.026060 6.718912 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665602 6.082658 5.489169 4.282132 23 C 6.431180 7.629162 8.223995 7.788545 6.641305 24 C 6.545372 7.634435 7.998965 7.393611 6.290134 25 C 7.850308 8.852061 9.098716 8.430218 7.405387 26 C 8.961221 10.000757 10.341814 9.743719 8.708909 27 C 10.185909 11.163517 11.414970 10.771148 9.793512 28 C 10.427608 11.304074 11.386125 10.646330 9.752008 29 C 9.496606 10.307797 10.275080 9.463081 8.612550 30 C 8.173994 9.041143 9.075100 8.282958 7.363497 31 C 11.786430 12.615670 12.637391 11.876740 11.035442 32 H 4.728556 4.847659 5.040747 5.009471 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854926 4.842635 3.901277 2.687327 37 H 7.287617 8.493305 9.166453 8.800778 7.666939 38 H 8.996804 10.104628 10.582946 10.075409 8.996786 39 H 11.060556 12.062857 12.374890 11.774184 10.784668 40 H 9.915983 10.629746 10.458089 9.580194 8.822492 41 H 7.515767 8.313485 8.233984 7.367714 6.489175 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606856 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667107 7.264844 8.713821 34 H 3.879137 4.600949 6.241743 6.585054 7.952695 35 H 6.010989 7.081355 9.173827 8.918119 9.959524 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684277 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524691 5.229448 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857842 12.841132 11.518705 33 H 9.575728 10.926281 11.472343 10.771198 9.400292 34 H 8.948259 10.227498 10.609008 9.791404 8.449725 35 H 11.198971 12.228345 12.148261 11.020634 9.873361 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291777 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258722 9.408737 9.522624 8.511985 7.226625 43 H 7.750190 9.004267 9.370705 8.570122 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994214 5.009014 3.572622 0.000000 35 H 13.357588 5.625496 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828832 37 H 6.580216 10.665105 7.289203 6.989748 10.101461 38 H 4.566885 12.443503 9.311925 8.855095 11.466990 39 H 2.665426 14.557947 11.648799 11.033982 13.189443 40 H 2.667060 13.165947 11.391363 10.310403 11.146971 41 H 4.582931 10.755170 8.959055 7.905245 9.018613 42 H 10.845855 4.578993 3.826620 4.525708 6.122092 43 H 10.746817 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424134 10.335900 8.854400 43 H 3.371639 6.048259 7.698144 9.818782 9.106272 41 42 43 41 H 0.000000 42 H 6.495015 0.000000 43 H 6.738163 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426347584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074437308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000059 0.000033 -0.000018 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3247 338. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2485 1705. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001138 -0.000000248 -0.000000547 2 9 -0.000001787 0.000002780 0.000000644 3 9 0.000000955 -0.000000006 0.000000376 4 8 -0.000001598 0.000000075 -0.000000590 5 1 -0.000001730 0.000000668 -0.000000342 6 7 -0.000002454 -0.000000369 -0.000001160 7 7 -0.000000904 -0.000000608 -0.000000641 8 7 -0.000001254 -0.000000737 -0.000000851 9 7 0.000000633 -0.000000291 0.000000104 10 7 0.000003678 -0.000000763 0.000001057 11 6 -0.000001644 -0.000000393 -0.000000838 12 6 -0.000002171 -0.000000590 -0.000001123 13 6 -0.000000679 -0.000000908 -0.000000697 14 6 -0.000000696 -0.000000030 -0.000000324 15 6 -0.000000515 0.000000672 0.000000186 16 6 -0.000001230 0.000001445 0.000000219 17 6 -0.000001094 0.000002110 0.000000586 18 6 -0.000000251 0.000002108 0.000000928 19 6 0.000000445 0.000001509 0.000000844 20 6 0.000000291 0.000000698 0.000000474 21 6 0.000000019 -0.000000143 -0.000000081 22 6 -0.000000110 -0.000000236 -0.000000108 23 6 -0.000000526 -0.000000367 -0.000000429 24 6 0.000000411 -0.000000371 -0.000000019 25 6 0.000001070 -0.000000452 0.000000187 26 6 0.000000850 -0.000000601 0.000000038 27 6 0.000001503 -0.000000691 0.000000267 28 6 0.000002434 -0.000000625 0.000000647 29 6 0.000002685 -0.000000469 0.000000800 30 6 0.000002005 -0.000000415 0.000000574 31 6 0.000003104 -0.000000687 0.000000910 32 1 -0.000001613 -0.000000240 -0.000000744 33 1 -0.000002599 -0.000000671 -0.000001336 34 1 -0.000001930 0.000001455 -0.000000047 35 1 -0.000000146 0.000002717 0.000001262 36 1 0.000000715 -0.000000197 0.000000190 37 1 -0.000000912 -0.000000423 -0.000000579 38 1 0.000000137 -0.000000639 -0.000000243 39 1 0.000001332 -0.000000782 0.000000144 40 1 0.000003375 -0.000000432 0.000001107 41 1 0.000002181 -0.000000299 0.000000712 42 1 0.000000039 -0.000001126 -0.000000531 43 1 -0.000000881 -0.000001426 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000017 Search for a local minimum. Step number 111 out of a maximum of 236 All quantities 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 21 22 23 24 111 DE= 4.18D-11 DEPred=-8.09D-12 R=-5.17D+00 Trust test=-5.17D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00090 0.00329 0.00512 0.00623 0.01000 Eigenvalues --- 0.01176 0.01350 0.01531 0.01621 0.01840 Eigenvalues --- 0.01866 0.01877 0.01962 0.02085 0.02119 Eigenvalues --- 0.02124 0.02163 0.02183 0.02188 0.02222 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02294 Eigenvalues --- 0.02310 0.02382 0.02482 0.02493 0.02507 Eigenvalues --- 0.02727 0.03731 0.04714 0.05125 0.05502 Eigenvalues --- 0.05573 0.06445 0.06553 0.07269 0.07407 Eigenvalues --- 0.07949 0.08384 0.09151 0.11912 0.12764 Eigenvalues --- 0.14434 0.15804 0.15885 0.15954 0.15992 Eigenvalues --- 0.16003 0.16007 0.16015 0.16089 0.16104 Eigenvalues --- 0.16143 0.16771 0.20179 0.21670 0.22107 Eigenvalues --- 0.22829 0.23011 0.23231 0.23703 0.23834 Eigenvalues --- 0.24006 0.24387 0.24732 0.24915 0.25047 Eigenvalues --- 0.25188 0.25732 0.25885 0.26245 0.26891 Eigenvalues --- 0.28606 0.29421 0.33105 0.34188 0.34750 Eigenvalues --- 0.34907 0.35394 0.35535 0.35784 0.35869 Eigenvalues --- 0.35890 0.35938 0.35974 0.36164 0.36342 Eigenvalues --- 0.36446 0.36574 0.36861 0.38146 0.40934 Eigenvalues --- 0.41127 0.41450 0.42209 0.42655 0.42968 Eigenvalues --- 0.43898 0.45219 0.45613 0.46237 0.46529 Eigenvalues --- 0.46666 0.47212 0.47514 0.47844 0.49744 Eigenvalues --- 0.50305 0.52138 0.52525 0.52621 0.53509 Eigenvalues --- 0.53965 0.54817 0.55466 0.57034 0.57721 Eigenvalues --- 0.60865 0.67255 1.28831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-7.20662197D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.96772957D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 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2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99363 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05172 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 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-0.00007 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-9.978322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233362 5.344308 7.762077 2 9 0 -0.192808 7.364480 1.408839 3 9 0 2.988629 10.101257 4.849797 4 8 0 2.753324 5.899694 5.089464 5 1 0 1.810236 5.708265 5.017228 6 7 0 4.879505 6.223235 1.535616 7 7 0 4.822749 8.231675 2.565754 8 7 0 4.702747 7.230429 3.465408 9 7 0 1.899201 7.717133 8.766762 10 7 0 -0.129080 9.168660 15.927179 11 6 0 4.929744 7.575348 1.428886 12 6 0 4.727000 6.045098 2.832373 13 6 0 4.435489 7.514603 4.850571 14 6 0 2.939411 7.292769 5.172215 15 6 0 2.056324 8.057327 4.144995 16 6 0 1.276532 7.346189 3.234064 17 6 0 0.555187 8.056929 2.292442 18 6 0 0.538569 9.448491 2.268196 19 6 0 1.343664 10.156652 3.144546 20 6 0 2.093869 9.443092 4.035546 21 6 0 2.584519 7.821475 6.499730 22 6 0 2.229492 7.105357 7.620685 23 6 0 1.796174 5.502945 9.373473 24 6 0 1.660173 6.848507 9.749190 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084635 6.438176 12.147066 27 6 0 0.722349 6.908532 13.395434 28 6 0 0.550619 8.280955 13.594273 29 6 0 0.744856 9.175777 12.537584 30 6 0 1.106569 8.695423 11.294147 31 6 0 0.175591 8.770777 14.882155 32 1 0 5.055354 8.089328 0.490442 33 1 0 4.634205 5.108363 3.353479 34 1 0 1.258253 6.267553 3.202150 35 1 0 -0.146304 9.934161 1.579251 36 1 0 2.592011 8.895555 6.618912 37 1 0 1.648525 4.628799 9.985849 38 1 0 1.217808 5.374842 12.011992 39 1 0 0.573348 6.221109 14.214715 40 1 0 0.611253 10.235635 12.696383 41 1 0 1.258367 9.376611 10.470373 42 1 0 4.713462 8.545395 5.033822 43 1 0 5.020868 6.851124 5.483611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094437 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214965 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822273 5.200660 5.440428 4.153933 4.669821 7 N 6.484103 5.219798 3.475080 4.011205 4.631690 8 N 5.302517 5.311677 3.618893 2.865077 3.618252 9 N 2.598337 7.657669 4.713121 4.189885 4.254700 10 N 9.320713 14.630151 11.545485 11.681201 11.608717 11 C 7.235836 5.126930 4.674481 4.576510 5.108181 12 C 5.568781 5.288831 4.852252 3.001833 3.659858 13 C 4.246930 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042416 2.343233 3.623847 2.777727 2.479376 17 C 6.331785 1.348976 4.079336 4.160384 3.809964 18 C 7.063949 2.369917 3.618503 5.045656 4.812857 19 C 6.728433 3.629001 2.369992 4.887896 4.848996 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672459 4.150846 2.852210 2.984230 23 C 1.677169 8.417646 6.559730 4.407526 4.361104 24 C 2.557299 8.559277 6.029032 4.879373 4.869717 25 C 3.983314 9.786907 7.035961 6.335607 6.300965 26 C 4.663073 10.853543 8.384121 7.272155 7.203739 27 C 6.038598 12.030122 9.399863 8.609980 8.533374 28 C 6.743147 12.242443 9.258685 9.102422 9.042736 29 C 6.300894 11.314104 8.061829 8.380999 8.349516 30 C 4.997515 10.058782 6.859167 7.001857 6.986986 31 C 8.165208 13.551517 10.503883 10.525427 10.457907 32 H 8.268945 5.376994 5.227158 5.589708 6.057395 33 H 5.025481 5.672014 5.465883 2.679097 3.332078 34 H 4.753541 2.554367 4.517325 2.435674 1.977876 35 H 8.059585 2.575745 4.533453 6.083285 5.788430 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189099 7.623824 5.177871 5.087101 38 H 4.369674 10.880043 8.761954 7.110181 7.027721 39 H 6.720190 12.879625 10.420691 9.387535 9.294443 40 H 7.134682 11.674702 8.199931 9.014104 8.994668 41 H 4.954286 9.394997 5.925351 6.578604 6.595310 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902832 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505519 7.582376 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670153 12.093901 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259472 3.190220 2.854673 4.636934 12.034572 16 C 4.138498 3.715694 3.435968 5.579970 12.900090 17 C 4.757619 4.279874 4.388759 6.621076 13.697088 18 C 5.457350 4.463561 4.867597 6.861507 13.678153 19 C 5.528344 4.018030 4.466450 6.153795 12.905069 20 C 4.937297 3.327853 3.468024 5.039964 12.100734 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837248 1.340468 8.877946 23 C 8.453269 7.934177 6.807173 2.298117 7.752105 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264090 9.270739 8.353275 2.431061 5.370234 26 C 11.271651 10.439908 9.438728 3.704821 4.818496 27 C 12.585979 11.655297 10.702925 4.843905 3.498978 28 C 12.976312 11.827162 10.997168 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497890 8.738871 2.823649 4.818274 31 C 14.378695 13.174993 12.377800 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319808 33 H 2.146564 3.226629 2.126120 6.602239 14.045385 34 H 3.986573 4.119273 3.586221 5.785931 13.125070 35 H 6.247529 5.344449 5.863536 7.794846 14.368345 36 H 6.181733 4.673865 4.143965 2.545962 9.701688 37 H 9.186289 8.838225 7.655907 3.329687 7.685676 38 H 11.130240 10.506593 9.414463 4.059820 5.615679 39 H 13.390390 12.561770 11.559337 5.803117 3.480517 40 H 12.604763 11.152676 10.534823 4.841857 3.482036 41 H 10.143289 8.746353 8.095640 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937499 43 H 4.000112 3.234048 2.078033 4.612359 11.872702 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983226 3.592291 2.540238 1.555498 0.000000 16 C 4.081316 3.709437 3.552530 2.554301 1.394127 17 C 4.484908 4.662941 4.679197 3.815961 2.384400 18 C 4.847218 5.426263 5.059107 4.341026 2.785909 19 C 4.739893 5.333787 4.410252 3.854825 2.432271 20 C 4.280810 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788093 7.188161 5.609759 4.707550 5.824907 24 C 8.969161 7.608762 5.669439 4.773104 5.746755 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443662 10.009237 8.100973 7.267672 8.221860 27 C 12.702168 11.329651 9.336456 8.525510 9.416467 28 C 12.948794 11.758389 9.598533 8.809875 9.571103 29 C 11.978223 10.947590 8.687372 7.912676 8.567755 30 C 10.639296 9.577754 7.348178 6.542538 7.240137 31 C 14.318570 13.165936 10.970751 10.203241 10.923954 32 H 1.077326 3.125912 4.441313 5.199107 4.727679 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281897 3.495487 3.790416 2.785412 2.174665 35 H 5.599363 6.359577 6.127693 5.422913 3.867443 36 H 5.843313 5.198188 2.903872 2.186902 2.666431 37 H 9.626534 7.915499 6.516603 5.651035 6.785034 38 H 11.429034 9.850334 8.137444 7.309234 8.353950 39 H 13.575329 12.117818 10.211584 9.408162 10.342639 40 H 12.356495 11.480360 9.142514 8.407965 8.942007 41 H 9.923308 9.026042 6.718880 5.936226 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495395 5.665594 6.082651 5.489163 4.282129 23 C 6.431168 7.629147 8.223981 7.788536 6.641299 24 C 6.545360 7.634420 7.998949 7.393601 6.290128 25 C 7.850294 8.852043 9.098698 8.430204 7.405379 26 C 8.961189 10.000714 10.341772 9.743691 8.708894 27 C 10.185877 11.163475 11.414928 10.771119 9.793496 28 C 10.427592 11.304052 11.386102 10.646312 9.751998 29 C 9.496607 10.307799 10.275079 9.463078 8.612546 30 C 8.173999 9.041150 9.075105 8.282959 7.363496 31 C 11.786413 12.615646 12.637366 11.876721 11.035431 32 H 4.728553 4.847654 5.040741 5.009465 4.813609 33 H 4.036842 5.143756 6.065375 6.029638 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287605 8.493290 9.166439 8.800768 7.666933 38 H 8.996759 10.104568 10.582889 10.075373 8.996768 39 H 11.060514 12.062800 12.374834 11.774146 10.784649 40 H 9.915996 10.629764 10.458105 9.580201 8.822492 41 H 7.515791 8.313517 8.234014 7.367732 6.489182 42 H 4.060753 5.004499 5.088615 4.185815 2.943584 43 H 4.396090 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788992 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502946 7.732661 9.809172 9.939381 11.272769 33 H 4.632611 5.289582 6.667117 7.264853 8.713830 34 H 3.879135 4.600942 6.241732 6.585042 7.952682 35 H 6.010986 7.081346 9.173810 8.918102 9.959501 36 H 1.080699 2.083214 4.441933 3.854526 4.912557 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638504 3.393213 40 H 6.936890 6.179001 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864670 6.049764 5.868279 7.063603 43 H 2.812450 3.524698 5.229461 5.430419 6.752149 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424563 13.664114 13.857840 12.841121 11.518693 33 H 9.575752 10.926302 11.472353 10.771196 9.400289 34 H 8.948227 10.227467 10.608994 9.791407 8.449732 35 H 11.198921 12.228294 12.148232 11.020634 9.873367 36 H 6.234692 7.305145 7.293879 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291783 4.306134 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258752 9.408765 9.522632 8.511971 7.226608 43 H 7.750231 9.004305 9.370719 8.570112 7.244688 31 32 33 34 35 31 C 0.000000 32 H 15.211766 0.000000 33 H 12.891970 4.154575 0.000000 34 H 11.994198 5.009012 3.572628 0.000000 35 H 13.357557 5.625491 7.020646 4.248599 0.000000 36 H 8.610217 6.654036 5.401522 4.512158 5.828830 37 H 6.580222 10.665106 7.289211 6.989735 10.101444 38 H 4.566884 12.443524 9.311962 8.855048 11.466921 39 H 2.665426 14.557962 11.648829 11.033940 13.189375 40 H 2.667060 13.165927 11.391353 10.310419 11.146990 41 H 4.582931 10.755148 8.959040 7.905270 9.018648 42 H 10.845862 4.578994 3.826620 4.525710 6.122095 43 H 10.746832 5.144519 2.779242 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018271 8.424183 10.335939 8.854370 43 H 3.371640 6.048270 7.698209 9.818835 9.106245 41 42 43 41 H 0.000000 42 H 6.494974 0.000000 43 H 6.738122 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429886958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077976642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000068 -0.000037 0.000021 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2607 628. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001170 -0.000000233 -0.000000559 2 9 -0.000001772 0.000002789 0.000000637 3 9 0.000000908 -0.000000056 0.000000335 4 8 -0.000001565 0.000000029 -0.000000595 5 1 -0.000001730 0.000000694 -0.000000331 6 7 -0.000002451 -0.000000369 -0.000001186 7 7 -0.000000848 -0.000000619 -0.000000640 8 7 -0.000001316 -0.000000808 -0.000000911 9 7 0.000000651 -0.000000277 0.000000044 10 7 0.000003695 -0.000000754 0.000001074 11 6 -0.000001665 -0.000000335 -0.000000866 12 6 -0.000002132 -0.000000581 -0.000001032 13 6 -0.000000707 -0.000000930 -0.000000625 14 6 -0.000000719 -0.000000039 -0.000000229 15 6 -0.000000512 0.000000755 0.000000144 16 6 -0.000001280 0.000001464 0.000000144 17 6 -0.000001105 0.000002156 0.000000599 18 6 -0.000000216 0.000002105 0.000000964 19 6 0.000000489 0.000001305 0.000000904 20 6 0.000000304 0.000000842 0.000000451 21 6 0.000000033 -0.000000221 -0.000000164 22 6 -0.000000045 -0.000000176 -0.000000099 23 6 -0.000000541 -0.000000362 -0.000000414 24 6 0.000000317 -0.000000405 0.000000058 25 6 0.000001107 -0.000000439 0.000000200 26 6 0.000000865 -0.000000602 0.000000018 27 6 0.000001532 -0.000000628 0.000000294 28 6 0.000002452 -0.000000640 0.000000610 29 6 0.000002636 -0.000000478 0.000000834 30 6 0.000001998 -0.000000438 0.000000571 31 6 0.000003076 -0.000000702 0.000000885 32 1 -0.000001604 -0.000000241 -0.000000758 33 1 -0.000002617 -0.000000671 -0.000001329 34 1 -0.000001935 0.000001458 -0.000000033 35 1 -0.000000155 0.000002721 0.000001248 36 1 0.000000721 -0.000000170 0.000000193 37 1 -0.000000912 -0.000000439 -0.000000538 38 1 0.000000177 -0.000000662 -0.000000265 39 1 0.000001347 -0.000000782 0.000000149 40 1 0.000003362 -0.000000445 0.000001101 41 1 0.000002157 -0.000000294 0.000000693 42 1 0.000000037 -0.000001110 -0.000000537 43 1 -0.000000866 -0.000001413 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000027 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities 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 21 22 23 24 112 DE= -4.41D-11 DEPred=-9.98D-12 R= 4.42D+00 Trust test= 4.42D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00092 0.00343 0.00519 0.00624 0.00988 Eigenvalues --- 0.01175 0.01350 0.01529 0.01622 0.01840 Eigenvalues --- 0.01861 0.01877 0.01969 0.02083 0.02119 Eigenvalues --- 0.02124 0.02155 0.02183 0.02189 0.02222 Eigenvalues --- 0.02227 0.02230 0.02254 0.02259 0.02294 Eigenvalues --- 0.02309 0.02385 0.02482 0.02491 0.02507 Eigenvalues --- 0.02727 0.03736 0.04702 0.05120 0.05495 Eigenvalues --- 0.05572 0.06451 0.06565 0.07263 0.07345 Eigenvalues --- 0.07948 0.08382 0.09142 0.11887 0.12755 Eigenvalues --- 0.14371 0.15804 0.15876 0.15953 0.15992 Eigenvalues --- 0.16003 0.16007 0.16015 0.16087 0.16101 Eigenvalues --- 0.16142 0.16763 0.20176 0.21599 0.22095 Eigenvalues --- 0.22831 0.23010 0.23227 0.23704 0.23830 Eigenvalues --- 0.23995 0.24369 0.24733 0.24912 0.25047 Eigenvalues --- 0.25183 0.25729 0.25883 0.26240 0.26897 Eigenvalues --- 0.28607 0.29411 0.33095 0.34177 0.34730 Eigenvalues --- 0.34904 0.35381 0.35534 0.35783 0.35869 Eigenvalues --- 0.35890 0.35938 0.35974 0.36160 0.36342 Eigenvalues --- 0.36445 0.36576 0.36860 0.38073 0.40931 Eigenvalues --- 0.41099 0.41449 0.42111 0.42649 0.42968 Eigenvalues --- 0.43873 0.45206 0.45587 0.46236 0.46525 Eigenvalues --- 0.46664 0.47210 0.47513 0.47846 0.49707 Eigenvalues --- 0.50314 0.52144 0.52436 0.52603 0.53504 Eigenvalues --- 0.53921 0.54788 0.55367 0.57037 0.57690 Eigenvalues --- 0.60857 0.67180 1.28824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.37153811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45086 0.54914 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 0.00000 2.53312 R14 2.51895 0.00000 -0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 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-0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.066192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988636 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939404 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175601 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217886 5.374848 12.012010 39 1 0 0.573431 6.221113 14.214736 40 1 0 0.611181 10.235627 12.696368 41 1 0 1.258290 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420689 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279877 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786423 12.615660 12.637380 11.876732 11.035437 32 H 4.728557 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996785 10.104602 10.582921 10.075393 8.996779 39 H 11.060538 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264848 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952689 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228322 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750207 9.004283 9.370710 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289206 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855075 11.466959 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905256 9.018629 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427421244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075510967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000038 0.000021 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3206. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3100 2945. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3315 2648. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000245 -0.000000557 2 9 -0.000001784 0.000002787 0.000000651 3 9 0.000000964 0.000000008 0.000000382 4 8 -0.000001590 0.000000079 -0.000000584 5 1 -0.000001733 0.000000672 -0.000000350 6 7 -0.000002453 -0.000000378 -0.000001144 7 7 -0.000000903 -0.000000604 -0.000000634 8 7 -0.000001251 -0.000000735 -0.000000846 9 7 0.000000637 -0.000000279 0.000000098 10 7 0.000003673 -0.000000760 0.000001067 11 6 -0.000001647 -0.000000393 -0.000000832 12 6 -0.000002174 -0.000000595 -0.000001138 13 6 -0.000000662 -0.000000911 -0.000000705 14 6 -0.000000703 -0.000000042 -0.000000309 15 6 -0.000000534 0.000000695 0.000000154 16 6 -0.000001241 0.000001440 0.000000215 17 6 -0.000001088 0.000002122 0.000000594 18 6 -0.000000238 0.000002125 0.000000936 19 6 0.000000441 0.000001444 0.000000840 20 6 0.000000271 0.000000708 0.000000457 21 6 0.000000020 -0.000000163 -0.000000072 22 6 -0.000000091 -0.000000218 -0.000000128 23 6 -0.000000551 -0.000000378 -0.000000404 24 6 0.000000394 -0.000000374 -0.000000036 25 6 0.000001082 -0.000000457 0.000000203 26 6 0.000000848 -0.000000605 0.000000056 27 6 0.000001510 -0.000000659 0.000000271 28 6 0.000002424 -0.000000618 0.000000663 29 6 0.000002668 -0.000000490 0.000000822 30 6 0.000002000 -0.000000395 0.000000584 31 6 0.000003125 -0.000000706 0.000000855 32 1 -0.000001611 -0.000000239 -0.000000744 33 1 -0.000002598 -0.000000672 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002715 0.000001264 36 1 0.000000722 -0.000000197 0.000000189 37 1 -0.000000913 -0.000000425 -0.000000560 38 1 0.000000152 -0.000000650 -0.000000255 39 1 0.000001335 -0.000000781 0.000000139 40 1 0.000003373 -0.000000438 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001127 -0.000000530 43 1 -0.000000883 -0.000001425 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000008 Search for a local minimum. Step number 113 out of a maximum of 236 All quantities 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 21 22 23 24 113 DE= 1.68D-11 DEPred=-1.07D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00333 0.00511 0.00622 0.00995 Eigenvalues --- 0.01176 0.01351 0.01530 0.01622 0.01840 Eigenvalues --- 0.01865 0.01877 0.01965 0.02086 0.02119 Eigenvalues --- 0.02124 0.02162 0.02183 0.02188 0.02222 Eigenvalues --- 0.02227 0.02230 0.02254 0.02259 0.02295 Eigenvalues --- 0.02313 0.02383 0.02482 0.02493 0.02507 Eigenvalues --- 0.02728 0.03744 0.04717 0.05124 0.05498 Eigenvalues --- 0.05573 0.06451 0.06571 0.07266 0.07361 Eigenvalues --- 0.07951 0.08384 0.09150 0.11907 0.12760 Eigenvalues --- 0.14396 0.15810 0.15882 0.15953 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16087 0.16104 Eigenvalues --- 0.16143 0.16761 0.20206 0.21648 0.22104 Eigenvalues --- 0.22831 0.23011 0.23234 0.23703 0.23829 Eigenvalues --- 0.24013 0.24387 0.24737 0.24914 0.25048 Eigenvalues --- 0.25191 0.25726 0.25885 0.26246 0.26896 Eigenvalues --- 0.28611 0.29427 0.33098 0.34183 0.34740 Eigenvalues --- 0.34907 0.35393 0.35535 0.35784 0.35869 Eigenvalues --- 0.35891 0.35939 0.35974 0.36166 0.36342 Eigenvalues --- 0.36444 0.36578 0.36866 0.38135 0.40938 Eigenvalues --- 0.41126 0.41448 0.42183 0.42658 0.42968 Eigenvalues --- 0.43900 0.45206 0.45609 0.46235 0.46527 Eigenvalues --- 0.46664 0.47213 0.47511 0.47849 0.49706 Eigenvalues --- 0.50313 0.52141 0.52477 0.52600 0.53508 Eigenvalues --- 0.53935 0.54817 0.55367 0.57036 0.57684 Eigenvalues --- 0.60867 0.67254 1.28828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.29218328D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.76195971D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08829 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.662503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233357 5.344308 7.762077 2 9 0 -0.192805 7.364485 1.408834 3 9 0 2.988630 10.101256 4.849798 4 8 0 2.753319 5.899694 5.089463 5 1 0 1.810231 5.708267 5.017227 6 7 0 4.879506 6.223233 1.535618 7 7 0 4.822752 8.231673 2.565756 8 7 0 4.702747 7.230426 3.465410 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129074 9.168659 15.927181 11 6 0 4.929748 7.575345 1.428889 12 6 0 4.726999 6.045096 2.832375 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939409 7.292769 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346191 3.234061 17 6 0 0.555189 8.056933 2.292439 18 6 0 0.538573 9.448494 2.268193 19 6 0 1.343667 10.156654 3.144544 20 6 0 2.093870 9.443094 4.035545 21 6 0 2.584516 7.821475 6.499730 22 6 0 2.229489 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084646 6.438177 12.147069 27 6 0 0.722361 6.908532 13.395437 28 6 0 0.550621 8.280954 13.594274 29 6 0 0.744846 9.175776 12.537582 30 6 0 1.106558 8.695422 11.294145 31 6 0 0.175595 8.770776 14.882157 32 1 0 5.055361 8.089325 0.490445 33 1 0 4.634200 5.108361 3.353480 34 1 0 1.258251 6.267556 3.202147 35 1 0 -0.146298 9.934166 1.579247 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217828 5.374843 12.011996 39 1 0 0.573370 6.221109 14.214720 40 1 0 0.611235 10.235633 12.696379 41 1 0 1.258347 9.376610 10.470369 42 1 0 4.713460 8.545393 5.033824 43 1 0 5.020865 6.851122 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822273 5.200661 5.440429 4.153933 4.669822 7 N 6.484103 5.219799 3.475082 4.011206 4.631692 8 N 5.302516 5.311676 3.618894 2.865077 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320712 14.630157 11.545486 11.681201 11.608718 11 C 7.235836 5.126931 4.674483 4.576511 5.108183 12 C 5.568780 5.288831 4.852253 3.001832 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777728 2.479378 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887897 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559281 6.029032 4.879373 4.869717 25 C 3.983313 9.786912 7.035961 6.335607 6.300966 26 C 4.663072 10.853553 8.384120 7.272155 7.203741 27 C 6.038597 12.030132 9.399862 8.609980 8.533376 28 C 6.743146 12.242449 9.258685 9.102422 9.042737 29 C 6.300894 11.314106 8.061830 8.381000 8.349516 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551523 10.503883 10.525427 10.457908 32 H 8.268945 5.376996 5.227160 5.589709 6.057397 33 H 5.025479 5.672012 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977878 35 H 8.059587 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102809 2.177335 3.367554 3.651764 37 H 2.408142 9.189104 7.623824 5.177871 5.087102 38 H 4.369674 10.880055 8.761952 7.110181 7.027725 39 H 6.720190 12.879637 10.420691 9.387535 9.294446 40 H 7.134682 11.674701 8.199933 9.014104 8.994666 41 H 4.954286 9.394993 5.925353 6.578604 6.595307 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280273 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715695 3.435968 5.579972 12.900094 17 C 4.757620 4.279875 4.388759 6.621079 13.697093 18 C 5.457351 4.463563 4.867597 6.861510 13.678159 19 C 5.528346 4.018032 4.466450 6.153796 12.905073 20 C 4.937298 3.327855 3.468024 5.039966 12.100736 21 C 5.697698 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438724 3.704821 4.818496 27 C 12.585976 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827161 10.997166 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738872 2.823649 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119274 3.586220 5.785933 13.125074 35 H 6.247531 5.344450 5.863536 7.794848 14.368351 36 H 6.181734 4.673867 4.143965 2.545962 9.701688 37 H 9.186288 8.838224 7.655905 3.329687 7.685675 38 H 11.130236 10.506589 9.414456 4.059820 5.615680 39 H 13.390387 12.561766 11.559332 5.803117 3.480517 40 H 12.604765 11.152680 10.534825 4.841858 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000112 3.234047 2.078033 4.612357 11.872698 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484910 4.662941 4.679196 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188160 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009234 8.100968 7.267672 8.221863 27 C 12.702166 11.329648 9.336452 8.525510 9.416470 28 C 12.948793 11.758387 9.598531 8.809875 9.571106 29 C 11.978224 10.947590 8.687373 7.912677 8.567756 30 C 10.639297 9.577754 7.348179 6.542538 7.240138 31 C 14.318570 13.165935 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599365 6.359577 6.127692 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915498 6.516601 5.651035 6.785035 38 H 11.429030 9.850328 8.137437 7.309233 8.353954 39 H 13.575326 12.117813 10.211578 9.408161 10.342643 40 H 12.356498 11.480361 9.142517 8.407966 8.942008 41 H 9.923311 9.026044 6.718884 5.936227 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973829 4.272006 2.990416 22 C 4.495397 5.665596 6.082652 5.489164 4.282130 23 C 6.431171 7.629150 8.223984 7.788537 6.641300 24 C 6.545363 7.634424 7.998952 7.393603 6.290129 25 C 7.850297 8.852047 9.098701 8.430207 7.405381 26 C 8.961195 10.000721 10.341779 9.743696 8.708897 27 C 10.185883 11.163483 11.414935 10.771124 9.793499 28 C 10.427595 11.304057 11.386106 10.646315 9.752000 29 C 9.496609 10.307800 10.275081 9.463079 8.612547 30 C 8.174000 9.041150 9.075106 8.282960 7.363497 31 C 11.786417 12.615651 12.637371 11.876725 11.035433 32 H 4.728554 4.847657 5.040744 5.009468 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493293 9.166442 8.800770 7.666934 38 H 8.996766 10.104578 10.582898 10.075379 8.996771 39 H 11.060521 12.062810 12.374843 11.774153 10.784652 40 H 9.915995 10.629763 10.458104 9.580201 8.822493 41 H 7.515789 8.313514 8.234011 7.367731 6.489182 42 H 4.060752 5.004498 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667115 7.264851 8.713828 34 H 3.879136 4.600944 6.241734 6.585045 7.952685 35 H 6.010987 7.081348 9.173814 8.918105 9.959506 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868277 7.063602 43 H 2.812450 3.524697 5.229458 5.430416 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518695 33 H 9.575747 10.926298 11.472350 10.771196 9.400289 34 H 8.948233 10.227472 10.608997 9.791408 8.449733 35 H 11.198930 12.228302 12.148238 11.020636 9.873368 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258747 9.408760 9.522630 8.511973 7.226609 43 H 7.750224 9.004298 9.370716 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994202 5.009013 3.572627 0.000000 35 H 13.357563 5.625494 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665106 7.289209 6.989738 10.101447 38 H 4.566884 12.443521 9.311955 8.855056 11.466932 39 H 2.665426 14.557960 11.648823 11.033947 13.189386 40 H 2.667060 13.165931 11.391353 10.310418 11.146990 41 H 4.582931 10.755152 8.959042 7.905268 9.018644 42 H 10.845860 4.578994 3.826620 4.525710 6.122095 43 H 10.746828 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104118 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424175 10.335933 8.854374 43 H 3.371640 6.048267 7.698199 9.818826 9.106248 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428805045 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076894750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000028 -0.000015 0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3203 1102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3371 2670. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001144 -0.000000244 -0.000000575 2 9 -0.000001780 0.000002790 0.000000646 3 9 0.000000908 -0.000000042 0.000000335 4 8 -0.000001583 0.000000058 -0.000000591 5 1 -0.000001728 0.000000687 -0.000000343 6 7 -0.000002454 -0.000000381 -0.000001155 7 7 -0.000000883 -0.000000597 -0.000000643 8 7 -0.000001278 -0.000000767 -0.000000870 9 7 0.000000639 -0.000000286 0.000000092 10 7 0.000003678 -0.000000756 0.000001076 11 6 -0.000001650 -0.000000367 -0.000000842 12 6 -0.000002158 -0.000000601 -0.000001102 13 6 -0.000000675 -0.000000913 -0.000000665 14 6 -0.000000704 -0.000000073 -0.000000264 15 6 -0.000000533 0.000000781 0.000000137 16 6 -0.000001270 0.000001442 0.000000177 17 6 -0.000001097 0.000002111 0.000000596 18 6 -0.000000227 0.000002130 0.000000944 19 6 0.000000495 0.000001348 0.000000907 20 6 0.000000306 0.000000801 0.000000466 21 6 0.000000025 -0.000000183 -0.000000104 22 6 -0.000000071 -0.000000192 -0.000000131 23 6 -0.000000553 -0.000000362 -0.000000388 24 6 0.000000364 -0.000000385 0.000000008 25 6 0.000001093 -0.000000456 0.000000197 26 6 0.000000859 -0.000000599 0.000000036 27 6 0.000001528 -0.000000660 0.000000273 28 6 0.000002433 -0.000000620 0.000000635 29 6 0.000002651 -0.000000483 0.000000815 30 6 0.000001993 -0.000000418 0.000000582 31 6 0.000003107 -0.000000700 0.000000876 32 1 -0.000001608 -0.000000240 -0.000000749 33 1 -0.000002607 -0.000000669 -0.000001336 34 1 -0.000001930 0.000001452 -0.000000044 35 1 -0.000000152 0.000002723 0.000001248 36 1 0.000000724 -0.000000187 0.000000189 37 1 -0.000000914 -0.000000428 -0.000000553 38 1 0.000000166 -0.000000651 -0.000000256 39 1 0.000001343 -0.000000783 0.000000148 40 1 0.000003365 -0.000000441 0.000001102 41 1 0.000002164 -0.000000298 0.000000697 42 1 0.000000031 -0.000001121 -0.000000534 43 1 -0.000000878 -0.000001420 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001155 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 0.000000014 Search for a local minimum. Step number 114 out of a maximum of 236 All quantities 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 21 22 23 24 114 DE= 1.36D-11 DEPred=-1.66D-12 R=-8.21D+00 Trust test=-8.21D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00334 0.00516 0.00623 0.00993 Eigenvalues --- 0.01175 0.01350 0.01531 0.01622 0.01840 Eigenvalues --- 0.01863 0.01877 0.01967 0.02084 0.02119 Eigenvalues --- 0.02124 0.02157 0.02183 0.02189 0.02222 Eigenvalues --- 0.02227 0.02230 0.02254 0.02259 0.02295 Eigenvalues --- 0.02312 0.02385 0.02482 0.02492 0.02507 Eigenvalues --- 0.02729 0.03744 0.04709 0.05121 0.05500 Eigenvalues --- 0.05572 0.06456 0.06573 0.07265 0.07387 Eigenvalues --- 0.07956 0.08384 0.09146 0.11894 0.12764 Eigenvalues --- 0.14458 0.15806 0.15879 0.15953 0.15993 Eigenvalues --- 0.16003 0.16007 0.16015 0.16087 0.16103 Eigenvalues --- 0.16143 0.16776 0.20182 0.21641 0.22101 Eigenvalues --- 0.22831 0.23011 0.23230 0.23703 0.23829 Eigenvalues --- 0.24004 0.24373 0.24737 0.24915 0.25048 Eigenvalues --- 0.25188 0.25723 0.25884 0.26242 0.26901 Eigenvalues --- 0.28615 0.29435 0.33093 0.34172 0.34727 Eigenvalues --- 0.34906 0.35388 0.35533 0.35784 0.35869 Eigenvalues --- 0.35890 0.35939 0.35975 0.36164 0.36343 Eigenvalues --- 0.36444 0.36579 0.36866 0.38102 0.40935 Eigenvalues --- 0.41131 0.41440 0.42158 0.42650 0.42968 Eigenvalues --- 0.43880 0.45207 0.45597 0.46235 0.46523 Eigenvalues --- 0.46665 0.47212 0.47511 0.47854 0.49705 Eigenvalues --- 0.50315 0.52143 0.52501 0.52611 0.53508 Eigenvalues --- 0.53954 0.54787 0.55349 0.57040 0.57670 Eigenvalues --- 0.60859 0.67179 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.31027972D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.90875891D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 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1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 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2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 -0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 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0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.166864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233338 5.344308 7.762073 2 9 0 -0.192797 7.364508 1.408820 3 9 0 2.988640 10.101256 4.849801 4 8 0 2.753302 5.899695 5.089460 5 1 0 1.810213 5.708273 5.017221 6 7 0 4.879505 6.223221 1.535623 7 7 0 4.822763 8.231661 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129059 9.168655 15.927188 11 6 0 4.929759 7.575333 1.428895 12 6 0 4.726990 6.045085 2.832380 13 6 0 4.435481 7.514591 4.850577 14 6 0 2.939400 7.292768 5.172214 15 6 0 2.056324 8.057335 4.144990 16 6 0 1.276532 7.346203 3.234053 17 6 0 0.555198 8.056950 2.292429 18 6 0 0.538591 9.448512 2.268184 19 6 0 1.343686 10.156665 3.144540 20 6 0 2.093880 9.443099 4.035543 21 6 0 2.584508 7.821474 6.499729 22 6 0 2.229478 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373470 24 6 0 1.660164 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084701 6.438180 12.147083 27 6 0 0.722420 6.908535 13.395453 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744795 9.175770 12.537572 30 6 0 1.106503 8.695417 11.294134 31 6 0 0.175606 8.770773 14.882162 32 1 0 5.055381 8.089312 0.490453 33 1 0 4.634181 5.108350 3.353484 34 1 0 1.258245 6.267568 3.202138 35 1 0 -0.146273 9.934189 1.579235 36 1 0 2.592005 8.895555 6.618912 37 1 0 1.648499 4.628801 9.985846 38 1 0 1.217928 5.374851 12.012020 39 1 0 0.573474 6.221115 14.214747 40 1 0 0.611143 10.235623 12.696360 41 1 0 1.258249 9.376602 10.470347 42 1 0 4.713461 8.545381 5.033829 43 1 0 5.020853 6.851107 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094446 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801020 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669823 7 N 6.484101 5.219800 3.475086 4.011207 4.631694 8 N 5.302513 5.311675 3.618896 2.865076 3.618253 9 N 2.598338 7.657680 4.713120 4.189885 4.254702 10 N 9.320711 14.630175 11.545488 11.681201 11.608721 11 C 7.235835 5.126932 4.674487 4.576512 5.108186 12 C 5.568776 5.288828 4.852254 3.001832 3.659858 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331792 1.348976 4.079336 4.160385 3.809966 18 C 7.063956 2.369917 3.618503 5.045656 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417660 6.559729 4.407526 4.361108 24 C 2.557299 8.559292 6.029031 4.879373 4.869720 25 C 3.983313 9.786925 7.035961 6.335607 6.300968 26 C 4.663071 10.853588 8.384117 7.272155 7.203753 27 C 6.038596 12.030166 9.399860 8.609980 8.533386 28 C 6.743145 12.242464 9.258687 9.102422 9.042739 29 C 6.300893 11.314101 8.061835 8.380999 8.349511 30 C 4.997514 10.058774 6.859172 7.001856 6.986979 31 C 8.165206 13.551541 10.503885 10.525428 10.457911 32 H 8.268944 5.376998 5.227165 5.589710 6.057400 33 H 5.025473 5.672009 5.465883 2.679094 3.332075 34 H 4.753548 2.554367 4.517325 2.435674 1.977879 35 H 8.059593 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189115 7.623824 5.177872 5.087105 38 H 4.369673 10.880107 8.761946 7.110181 7.027743 39 H 6.720189 12.879685 10.420687 9.387536 9.294461 40 H 7.134681 11.674682 8.199941 9.014103 8.994656 41 H 4.954285 9.394963 5.925361 6.578603 6.595292 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902824 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505514 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670149 12.093895 14 C 4.258255 3.349949 2.454880 3.766018 11.340364 15 C 4.259474 3.190224 2.854673 4.636939 12.034581 16 C 4.138499 3.715696 3.435967 5.579978 12.900104 17 C 4.757620 4.279877 4.388758 6.621086 13.697108 18 C 5.457351 4.463564 4.867596 6.861517 13.678175 19 C 5.528347 4.018035 4.466450 6.153801 12.905086 20 C 4.937299 3.327858 3.468025 5.039969 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844084 7.969741 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353270 2.431061 5.370234 26 C 11.271638 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500453 30 C 10.750620 9.497901 8.738880 2.823651 4.818274 31 C 14.378692 13.174991 12.377795 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986573 4.119274 3.586219 5.785939 13.125084 35 H 6.247530 5.344451 5.863535 7.794857 14.368371 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685671 38 H 11.130219 10.506568 9.414431 4.059817 5.615680 39 H 13.390373 12.561751 11.559312 5.803115 3.480517 40 H 12.604775 11.152695 10.534839 4.841860 3.482035 41 H 10.143303 8.746376 8.095662 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747724 11.937493 43 H 4.000113 3.234047 2.078033 4.612351 11.872689 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662939 4.679196 3.815961 2.384400 18 C 4.847222 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564746 2.556191 3.607864 23 C 8.788090 7.188155 5.609752 4.707550 5.824912 24 C 8.969160 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034231 6.989849 6.140868 7.021119 26 C 11.443650 10.009220 8.100950 7.267670 8.221874 27 C 12.702158 11.329635 9.336436 8.525508 9.416481 28 C 12.948793 11.758383 9.598527 8.809875 9.571112 29 C 11.978231 10.947595 8.687381 7.912679 8.567756 30 C 10.639305 9.577759 7.348189 6.542541 7.240136 31 C 14.318570 13.165931 10.970745 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199110 4.727685 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495484 3.790415 2.785412 2.174664 35 H 5.599367 6.359575 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516597 5.651035 6.785040 38 H 11.429013 9.850306 8.137408 7.309228 8.353968 39 H 13.575313 12.117795 10.211555 9.408158 10.342657 40 H 12.356511 11.480371 9.142533 8.407970 8.942004 41 H 9.923326 9.026058 6.718907 5.936231 6.510571 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489168 4.282132 23 C 6.431178 7.629159 8.223993 7.788543 6.641304 24 C 6.545370 7.634433 7.998962 7.393609 6.290133 25 C 7.850305 8.852058 9.098713 8.430215 7.405386 26 C 8.961216 10.000750 10.341807 9.743715 8.708907 27 C 10.185904 11.163511 11.414963 10.771144 9.793510 28 C 10.427605 11.304070 11.386121 10.646327 9.752007 29 C 9.496606 10.307797 10.275079 9.463080 8.612549 30 C 8.173995 9.041144 9.075101 8.282957 7.363497 31 C 11.786428 12.615666 12.637386 11.876737 11.035440 32 H 4.728557 4.847660 5.040748 5.009472 4.813615 33 H 4.036838 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287615 8.493302 9.166450 8.800776 7.666938 38 H 8.996797 10.104619 10.582937 10.075404 8.996784 39 H 11.060549 12.062848 12.374881 11.774178 10.784665 40 H 9.915984 10.629748 10.458091 9.580194 8.822492 41 H 7.515770 8.313490 8.233988 7.367716 6.489176 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272770 33 H 4.632608 5.289577 6.667108 7.264845 8.713822 34 H 3.879137 4.600947 6.241741 6.585052 7.952693 35 H 6.010989 7.081354 9.173824 8.918116 9.959519 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868273 7.063597 43 H 2.812449 3.524692 5.229450 5.430407 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664107 13.857842 12.841130 11.518703 33 H 9.575732 10.926284 11.472344 10.771198 9.400292 34 H 8.948254 10.227493 10.609006 9.791404 8.449726 35 H 11.198963 12.228336 12.148256 11.020633 9.873361 36 H 6.234688 7.305143 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258727 9.408742 9.522625 8.511983 7.226622 43 H 7.750196 9.004272 9.370707 8.570121 7.244700 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994211 5.009015 3.572623 0.000000 35 H 13.357582 5.625497 7.020642 4.248599 0.000000 36 H 8.610219 6.654040 5.401520 4.512158 5.828831 37 H 6.580217 10.665105 7.289204 6.989745 10.101458 38 H 4.566884 12.443507 9.311931 8.855088 11.466979 39 H 2.665426 14.557950 11.648803 11.033975 13.189432 40 H 2.667060 13.165944 11.391361 10.310405 11.146973 41 H 4.582931 10.755167 8.959053 7.905248 9.018617 42 H 10.845856 4.578993 3.826620 4.525708 6.122093 43 H 10.746819 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671269 7.018266 8.424141 10.335906 8.854395 43 H 3.371640 6.048261 7.698154 9.818790 9.106268 41 42 43 41 H 0.000000 42 H 6.495009 0.000000 43 H 6.738157 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426671321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074761050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000047 0.000026 -0.000014 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2424 1997. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001138 -0.000000252 -0.000000548 2 9 -0.000001789 0.000002782 0.000000646 3 9 0.000000952 -0.000000007 0.000000371 4 8 -0.000001597 0.000000081 -0.000000588 5 1 -0.000001729 0.000000668 -0.000000346 6 7 -0.000002453 -0.000000377 -0.000001149 7 7 -0.000000913 -0.000000603 -0.000000644 8 7 -0.000001240 -0.000000732 -0.000000839 9 7 0.000000629 -0.000000291 0.000000117 10 7 0.000003676 -0.000000762 0.000001060 11 6 -0.000001642 -0.000000393 -0.000000832 12 6 -0.000002182 -0.000000596 -0.000001142 13 6 -0.000000668 -0.000000905 -0.000000703 14 6 -0.000000705 -0.000000048 -0.000000323 15 6 -0.000000524 0.000000700 0.000000167 16 6 -0.000001231 0.000001440 0.000000222 17 6 -0.000001092 0.000002112 0.000000590 18 6 -0.000000250 0.000002110 0.000000927 19 6 0.000000449 0.000001494 0.000000846 20 6 0.000000291 0.000000694 0.000000482 21 6 0.000000023 -0.000000144 -0.000000066 22 6 -0.000000101 -0.000000232 -0.000000124 23 6 -0.000000535 -0.000000365 -0.000000416 24 6 0.000000405 -0.000000367 -0.000000032 25 6 0.000001076 -0.000000460 0.000000193 26 6 0.000000851 -0.000000596 0.000000037 27 6 0.000001508 -0.000000692 0.000000263 28 6 0.000002430 -0.000000619 0.000000650 29 6 0.000002680 -0.000000472 0.000000799 30 6 0.000002003 -0.000000410 0.000000578 31 6 0.000003110 -0.000000690 0.000000904 32 1 -0.000001612 -0.000000239 -0.000000743 33 1 -0.000002596 -0.000000670 -0.000001337 34 1 -0.000001928 0.000001456 -0.000000049 35 1 -0.000000142 0.000002717 0.000001261 36 1 0.000000717 -0.000000198 0.000000188 37 1 -0.000000910 -0.000000423 -0.000000576 38 1 0.000000141 -0.000000641 -0.000000245 39 1 0.000001333 -0.000000782 0.000000145 40 1 0.000003373 -0.000000433 0.000001107 41 1 0.000002178 -0.000000300 0.000000710 42 1 0.000000036 -0.000001126 -0.000000530 43 1 -0.000000883 -0.000001427 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003676 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000013 Search for a local minimum. Step number 115 out of a maximum of 236 All quantities 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 21 22 23 24 115 DE= -2.82D-11 DEPred=-5.17D-12 R= 5.46D+00 Trust test= 5.46D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00086 0.00337 0.00510 0.00622 0.00997 Eigenvalues --- 0.01175 0.01351 0.01531 0.01622 0.01840 Eigenvalues --- 0.01867 0.01877 0.01966 0.02086 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02222 Eigenvalues --- 0.02227 0.02230 0.02254 0.02259 0.02295 Eigenvalues --- 0.02316 0.02384 0.02482 0.02493 0.02507 Eigenvalues --- 0.02730 0.03752 0.04716 0.05121 0.05500 Eigenvalues --- 0.05572 0.06454 0.06572 0.07277 0.07375 Eigenvalues --- 0.07956 0.08384 0.09151 0.11905 0.12765 Eigenvalues --- 0.14431 0.15808 0.15882 0.15954 0.15993 Eigenvalues --- 0.16003 0.16007 0.16016 0.16088 0.16105 Eigenvalues --- 0.16143 0.16775 0.20185 0.21653 0.22105 Eigenvalues --- 0.22829 0.23012 0.23231 0.23703 0.23832 Eigenvalues --- 0.24010 0.24388 0.24738 0.24916 0.25049 Eigenvalues --- 0.25188 0.25731 0.25886 0.26250 0.26898 Eigenvalues --- 0.28618 0.29448 0.33097 0.34181 0.34733 Eigenvalues --- 0.34906 0.35392 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35975 0.36164 0.36343 Eigenvalues --- 0.36444 0.36580 0.36869 0.38112 0.40941 Eigenvalues --- 0.41122 0.41455 0.42177 0.42655 0.42968 Eigenvalues --- 0.43888 0.45211 0.45603 0.46234 0.46530 Eigenvalues --- 0.46665 0.47214 0.47510 0.47856 0.49716 Eigenvalues --- 0.50312 0.52144 0.52488 0.52604 0.53511 Eigenvalues --- 0.53936 0.54800 0.55317 0.57041 0.57667 Eigenvalues --- 0.60864 0.67198 1.28827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.73631002D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.56416782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 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2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 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-0.00006 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.538966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344308 7.762077 2 9 0 -0.192806 7.364483 1.408835 3 9 0 2.988629 10.101257 4.849798 4 8 0 2.753320 5.899694 5.089463 5 1 0 1.810233 5.708266 5.017227 6 7 0 4.879506 6.223233 1.535617 7 7 0 4.822751 8.231674 2.565756 8 7 0 4.702747 7.230427 3.465409 9 7 0 1.899199 7.717133 8.766762 10 7 0 -0.129076 9.168660 15.927181 11 6 0 4.929747 7.575346 1.428888 12 6 0 4.726999 6.045097 2.832375 13 6 0 4.435487 7.514602 4.850572 14 6 0 2.939409 7.292769 5.172215 15 6 0 2.056324 8.057328 4.144993 16 6 0 1.276532 7.346191 3.234062 17 6 0 0.555189 8.056931 2.292439 18 6 0 0.538572 9.448493 2.268193 19 6 0 1.343666 10.156653 3.144544 20 6 0 2.093869 9.443093 4.035545 21 6 0 2.584516 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796173 5.502945 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084642 6.438176 12.147068 27 6 0 0.722357 6.908532 13.395436 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744850 9.175776 12.537583 30 6 0 1.106562 8.695422 11.294146 31 6 0 0.175594 8.770776 14.882156 32 1 0 5.055358 8.089325 0.490444 33 1 0 4.634202 5.108362 3.353480 34 1 0 1.258252 6.267555 3.202148 35 1 0 -0.146299 9.934164 1.579247 36 1 0 2.592009 8.895556 6.618912 37 1 0 1.648523 4.628800 9.985849 38 1 0 1.217821 5.374843 12.011995 39 1 0 0.573362 6.221109 14.214718 40 1 0 0.611241 10.235634 12.696381 41 1 0 1.258354 9.376610 10.470370 42 1 0 4.713460 8.545394 5.033823 43 1 0 5.020866 6.851123 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200660 5.440429 4.153933 4.669822 7 N 6.484103 5.219798 3.475082 4.011205 4.631691 8 N 5.302516 5.311676 3.618894 2.865077 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320713 14.630156 11.545485 11.681201 11.608718 11 C 7.235836 5.126930 4.674483 4.576511 5.108183 12 C 5.568780 5.288830 4.852253 3.001832 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777728 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417649 6.559730 4.407526 4.361105 24 C 2.557299 8.559280 6.029032 4.879373 4.869717 25 C 3.983313 9.786911 7.035961 6.335607 6.300965 26 C 4.663072 10.853550 8.384120 7.272155 7.203740 27 C 6.038598 12.030129 9.399862 8.609980 8.533375 28 C 6.743147 12.242447 9.258685 9.102422 9.042736 29 C 6.300894 11.314106 8.061830 8.381000 8.349516 30 C 4.997515 10.058784 6.859167 7.001857 6.986985 31 C 8.165207 13.551522 10.503883 10.525427 10.457908 32 H 8.268945 5.376994 5.227160 5.589708 6.057396 33 H 5.025479 5.672013 5.465883 2.679097 3.332078 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059587 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102809 2.177335 3.367554 3.651764 37 H 2.408142 9.189103 7.623824 5.177871 5.087101 38 H 4.369674 10.880052 8.761953 7.110181 7.027723 39 H 6.720190 12.879634 10.420691 9.387535 9.294445 40 H 7.134682 11.674703 8.199932 9.014104 8.994667 41 H 4.954286 9.394996 5.925352 6.578604 6.595308 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280273 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259472 3.190221 2.854673 4.636935 12.034574 16 C 4.138498 3.715694 3.435968 5.579972 12.900093 17 C 4.757620 4.279874 4.388759 6.621079 13.697092 18 C 5.457350 4.463562 4.867596 6.861509 13.678158 19 C 5.528345 4.018031 4.466450 6.153796 12.905072 20 C 4.937297 3.327854 3.468024 5.039965 12.100736 21 C 5.697698 4.544679 3.747444 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439906 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702923 4.843905 3.498978 28 C 12.976312 11.827161 10.997166 5.043950 2.586979 29 C 12.118421 10.814710 10.087302 4.204670 3.500453 30 C 10.750614 9.497891 8.738872 2.823649 4.818274 31 C 14.378695 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986573 4.119273 3.586220 5.785933 13.125073 35 H 6.247530 5.344449 5.863536 7.794848 14.368350 36 H 6.181734 4.673866 4.143965 2.545962 9.701688 37 H 9.186288 8.838224 7.655905 3.329687 7.685675 38 H 11.130237 10.506590 9.414458 4.059820 5.615680 39 H 13.390388 12.561768 11.559333 5.803117 3.480517 40 H 12.604764 11.152678 10.534824 4.841857 3.482036 41 H 10.143290 8.746356 8.095642 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937498 43 H 4.000112 3.234048 2.078033 4.612357 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081316 3.709437 3.552529 2.554301 1.394127 17 C 4.484908 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059107 4.341026 2.785909 19 C 4.739894 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188160 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009235 8.100969 7.267672 8.221862 27 C 12.702167 11.329649 9.336453 8.525510 9.416469 28 C 12.948793 11.758387 9.598532 8.809875 9.571105 29 C 11.978224 10.947590 8.687373 7.912676 8.567756 30 C 10.639297 9.577754 7.348179 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843314 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915498 6.516601 5.651035 6.785035 38 H 11.429031 9.850330 8.137440 7.309233 8.353953 39 H 13.575327 12.117814 10.211580 9.408161 10.342642 40 H 12.356497 11.480360 9.142515 8.407965 8.942008 41 H 9.923310 9.026043 6.718883 5.936227 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082652 5.489164 4.282130 23 C 6.431171 7.629150 8.223984 7.788537 6.641300 24 C 6.545363 7.634423 7.998952 7.393603 6.290129 25 C 7.850296 8.852047 9.098701 8.430207 7.405380 26 C 8.961194 10.000720 10.341778 9.743695 8.708896 27 C 10.185882 11.163481 11.414934 10.771123 9.793498 28 C 10.427595 11.304056 11.386106 10.646315 9.751999 29 C 9.496609 10.307801 10.275081 9.463080 8.612547 30 C 8.174000 9.041151 9.075107 8.282960 7.363497 31 C 11.786416 12.615650 12.637370 11.876724 11.035432 32 H 4.728553 4.847655 5.040743 5.009466 4.813610 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493293 9.166442 8.800770 7.666934 38 H 8.996764 10.104575 10.582895 10.075377 8.996770 39 H 11.060519 12.062807 12.374841 11.774151 10.784651 40 H 9.915996 10.629764 10.458105 9.580202 8.822493 41 H 7.515790 8.313516 8.234013 7.367732 6.489182 42 H 4.060752 5.004498 5.088614 4.185815 2.943583 43 H 4.396090 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939381 11.272769 33 H 4.632610 5.289580 6.667115 7.264852 8.713828 34 H 3.879135 4.600944 6.241734 6.585044 7.952684 35 H 6.010987 7.081348 9.173814 8.918105 9.959505 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131849 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229459 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857840 12.841122 11.518694 33 H 9.575749 10.926299 11.472351 10.771196 9.400288 34 H 8.948231 10.227471 10.608996 9.791408 8.449733 35 H 11.198928 12.228300 12.148237 11.020636 9.873369 36 H 6.234691 7.305145 7.293880 6.206544 4.909625 37 H 2.874486 4.204789 5.250177 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408761 9.522630 8.511972 7.226608 43 H 7.750226 9.004300 9.370717 8.570112 7.244688 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994201 5.009012 3.572627 0.000000 35 H 13.357562 5.625492 7.020645 4.248599 0.000000 36 H 8.610217 6.654037 5.401521 4.512158 5.828830 37 H 6.580222 10.665106 7.289209 6.989737 10.101447 38 H 4.566884 12.443522 9.311957 8.855053 11.466929 39 H 2.665426 14.557961 11.648825 11.033945 13.189383 40 H 2.667060 13.165929 11.391353 10.310418 11.146991 41 H 4.582931 10.755151 8.959041 7.905269 9.018647 42 H 10.845860 4.578994 3.826620 4.525710 6.122095 43 H 10.746829 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104117 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018270 8.424177 10.335935 8.854372 43 H 3.371640 6.048267 7.698202 9.818829 9.106246 41 42 43 41 H 0.000000 42 H 6.494977 0.000000 43 H 6.738125 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429198802 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077288496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000051 -0.000028 0.000015 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001152 -0.000000242 -0.000000560 2 9 -0.000001773 0.000002791 0.000000645 3 9 0.000000914 -0.000000040 0.000000341 4 8 -0.000001577 0.000000040 -0.000000590 5 1 -0.000001727 0.000000690 -0.000000341 6 7 -0.000002457 -0.000000375 -0.000001168 7 7 -0.000000865 -0.000000608 -0.000000641 8 7 -0.000001304 -0.000000788 -0.000000893 9 7 0.000000652 -0.000000282 0.000000061 10 7 0.000003681 -0.000000756 0.000001074 11 6 -0.000001654 -0.000000352 -0.000000850 12 6 -0.000002139 -0.000000590 -0.000001070 13 6 -0.000000693 -0.000000929 -0.000000647 14 6 -0.000000696 -0.000000034 -0.000000262 15 6 -0.000000524 0.000000740 0.000000146 16 6 -0.000001273 0.000001458 0.000000165 17 6 -0.000001104 0.000002129 0.000000593 18 6 -0.000000219 0.000002123 0.000000958 19 6 0.000000488 0.000001331 0.000000901 20 6 0.000000297 0.000000824 0.000000445 21 6 0.000000022 -0.000000201 -0.000000126 22 6 -0.000000066 -0.000000179 -0.000000114 23 6 -0.000000555 -0.000000361 -0.000000407 24 6 0.000000346 -0.000000399 0.000000034 25 6 0.000001099 -0.000000447 0.000000201 26 6 0.000000865 -0.000000601 0.000000029 27 6 0.000001528 -0.000000641 0.000000287 28 6 0.000002437 -0.000000632 0.000000625 29 6 0.000002643 -0.000000480 0.000000826 30 6 0.000001994 -0.000000426 0.000000577 31 6 0.000003104 -0.000000700 0.000000877 32 1 -0.000001607 -0.000000240 -0.000000752 33 1 -0.000002612 -0.000000670 -0.000001332 34 1 -0.000001931 0.000001456 -0.000000037 35 1 -0.000000152 0.000002719 0.000001251 36 1 0.000000723 -0.000000181 0.000000191 37 1 -0.000000914 -0.000000434 -0.000000544 38 1 0.000000172 -0.000000658 -0.000000261 39 1 0.000001345 -0.000000781 0.000000147 40 1 0.000003363 -0.000000444 0.000001101 41 1 0.000002160 -0.000000296 0.000000695 42 1 0.000000035 -0.000001118 -0.000000536 43 1 -0.000000872 -0.000001415 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000019 Search for a local minimum. Step number 116 out of a maximum of 236 All quantities 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 21 22 23 24 116 DE= 0.00D+00 DEPred=-5.54D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00091 0.00333 0.00512 0.00621 0.00991 Eigenvalues --- 0.01175 0.01350 0.01530 0.01622 0.01840 Eigenvalues --- 0.01860 0.01877 0.01969 0.02084 0.02119 Eigenvalues --- 0.02124 0.02155 0.02183 0.02189 0.02222 Eigenvalues --- 0.02227 0.02230 0.02254 0.02259 0.02294 Eigenvalues --- 0.02313 0.02386 0.02482 0.02491 0.02507 Eigenvalues --- 0.02731 0.03752 0.04709 0.05118 0.05500 Eigenvalues --- 0.05571 0.06459 0.06571 0.07274 0.07390 Eigenvalues --- 0.07958 0.08383 0.09144 0.11896 0.12767 Eigenvalues --- 0.14456 0.15807 0.15875 0.15951 0.15993 Eigenvalues --- 0.16003 0.16008 0.16015 0.16087 0.16104 Eigenvalues --- 0.16143 0.16777 0.20173 0.21651 0.22103 Eigenvalues --- 0.22830 0.23011 0.23229 0.23702 0.23829 Eigenvalues --- 0.24001 0.24364 0.24739 0.24914 0.25048 Eigenvalues --- 0.25185 0.25725 0.25885 0.26249 0.26900 Eigenvalues --- 0.28618 0.29449 0.33091 0.34173 0.34721 Eigenvalues --- 0.34906 0.35388 0.35532 0.35784 0.35869 Eigenvalues --- 0.35890 0.35939 0.35975 0.36163 0.36343 Eigenvalues --- 0.36444 0.36580 0.36868 0.38087 0.40938 Eigenvalues --- 0.41148 0.41450 0.42170 0.42656 0.42968 Eigenvalues --- 0.43870 0.45211 0.45588 0.46234 0.46523 Eigenvalues --- 0.46665 0.47211 0.47511 0.47858 0.49707 Eigenvalues --- 0.50312 0.52147 0.52500 0.52605 0.53512 Eigenvalues --- 0.53949 0.54782 0.55314 0.57044 0.57658 Eigenvalues --- 0.60858 0.67136 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-7.78896165D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.09275398D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 -0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 -0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 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0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05172 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00007 0.00007 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06370 D82 -3.07689 0.00000 0.00000 0.00007 0.00007 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000042 0.000004 NO Predicted change in Energy=-9.328940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344308 7.762072 2 9 0 -0.192795 7.364514 1.408817 3 9 0 2.988643 10.101255 4.849802 4 8 0 2.753299 5.899694 5.089459 5 1 0 1.810210 5.708275 5.017220 6 7 0 4.879504 6.223218 1.535624 7 7 0 4.822765 8.231658 2.565764 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899191 7.717135 8.766761 10 7 0 -0.129056 9.168654 15.927190 11 6 0 4.929760 7.575330 1.428897 12 6 0 4.726988 6.045082 2.832381 13 6 0 4.435480 7.514588 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056325 8.057336 4.144989 16 6 0 1.276532 7.346206 3.234052 17 6 0 0.555200 8.056955 2.292427 18 6 0 0.538596 9.448516 2.268182 19 6 0 1.343691 10.156668 3.144539 20 6 0 2.093883 9.443101 4.035543 21 6 0 2.584507 7.821474 6.499729 22 6 0 2.229475 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323971 11.084327 26 6 0 1.084714 6.438181 12.147086 27 6 0 0.722434 6.908536 13.395457 28 6 0 0.550628 8.280951 13.594279 29 6 0 0.744782 9.175768 12.537570 30 6 0 1.106490 8.695416 11.294131 31 6 0 0.175608 8.770772 14.882163 32 1 0 5.055383 8.089310 0.490454 33 1 0 4.634177 5.108347 3.353484 34 1 0 1.258244 6.267571 3.202136 35 1 0 -0.146267 9.934195 1.579233 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648492 4.628802 9.985845 38 1 0 1.217952 5.374853 12.012026 39 1 0 0.573499 6.221117 14.214753 40 1 0 0.611120 10.235621 12.696355 41 1 0 1.258225 9.376600 10.470341 42 1 0 4.713461 8.545377 5.033831 43 1 0 5.020851 6.851104 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200659 5.440432 4.153933 4.669823 7 N 6.484101 5.219799 3.475087 4.011207 4.631694 8 N 5.302512 5.311674 3.618896 2.865077 3.618253 9 N 2.598338 7.657682 4.713120 4.189885 4.254703 10 N 9.320711 14.630179 11.545488 11.681201 11.608722 11 C 7.235834 5.126931 4.674487 4.576512 5.108185 12 C 5.568776 5.288828 4.852255 3.001832 3.659858 13 C 4.246925 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160385 3.809966 18 C 7.063957 2.369917 3.618503 5.045656 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848997 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694992 22 C 1.766720 6.672468 4.150845 2.852210 2.984232 23 C 1.677169 8.417662 6.559729 4.407526 4.361109 24 C 2.557299 8.559294 6.029031 4.879373 4.869721 25 C 3.983313 9.786927 7.035961 6.335607 6.300969 26 C 4.663071 10.853596 8.384116 7.272155 7.203756 27 C 6.038596 12.030174 9.399860 8.609980 8.533389 28 C 6.743145 12.242467 9.258687 9.102422 9.042740 29 C 6.300893 11.314099 8.061836 8.380999 8.349510 30 C 4.997514 10.058771 6.859173 7.001856 6.986977 31 C 8.165206 13.551544 10.503886 10.525428 10.457912 32 H 8.268944 5.376997 5.227166 5.589710 6.057400 33 H 5.025473 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435674 1.977879 35 H 8.059594 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623823 5.177872 5.087106 38 H 4.369672 10.880119 8.761944 7.110181 7.027748 39 H 6.720189 12.879696 10.420686 9.387536 9.294465 40 H 7.134681 11.674676 8.199943 9.014103 8.994654 41 H 4.954285 9.394955 5.925363 6.578603 6.595289 42 H 4.882744 6.213414 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435966 5.579979 12.900107 17 C 4.757619 4.279876 4.388758 6.621087 13.697111 18 C 5.457351 4.463564 4.867596 6.861518 13.678179 19 C 5.528346 4.018034 4.466450 6.153802 12.905088 20 C 4.937299 3.327858 3.468025 5.039969 12.100746 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271636 10.439890 9.438706 3.704820 4.818496 27 C 12.585965 11.655282 10.702905 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043951 2.586979 29 C 12.118428 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986572 4.119274 3.586218 5.785940 13.125086 35 H 6.247529 5.344451 5.863535 7.794858 14.368376 36 H 6.181735 4.673869 4.143966 2.545962 9.701691 37 H 9.186285 8.838223 7.655901 3.329687 7.685670 38 H 11.130215 10.506563 9.414426 4.059816 5.615680 39 H 13.390370 12.561747 11.559308 5.803115 3.480517 40 H 12.604777 11.152699 10.534843 4.841861 3.482035 41 H 10.143306 8.746381 8.095667 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612350 11.872687 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552529 2.554301 1.394127 17 C 4.484911 4.662938 4.679195 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609752 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325550 9.034230 6.989848 6.140868 7.021120 26 C 11.443648 10.009217 8.100946 7.267669 8.221876 27 C 12.702156 11.329633 9.336432 8.525508 9.416483 28 C 12.948793 11.758382 9.598526 8.809876 9.571113 29 C 11.978233 10.947596 8.687383 7.912680 8.567756 30 C 10.639307 9.577761 7.348191 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727685 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790414 2.785412 2.174664 35 H 5.599366 6.359575 6.127691 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516597 5.651035 6.785040 38 H 11.429009 9.850301 8.137401 7.309227 8.353972 39 H 13.575310 12.117791 10.211550 9.408158 10.342660 40 H 12.356514 11.480374 9.142537 8.407971 8.942003 41 H 9.923330 9.026061 6.718913 5.936233 6.510569 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272008 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431179 7.629161 8.223994 7.788544 6.641304 24 C 6.545372 7.634435 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098715 8.430217 7.405386 26 C 8.961221 10.000756 10.341813 9.743719 8.708909 27 C 10.185908 11.163517 11.414970 10.771148 9.793512 28 C 10.427607 11.304073 11.386124 10.646329 9.752008 29 C 9.496605 10.307795 10.275078 9.463080 8.612549 30 C 8.173993 9.041141 9.075099 8.282956 7.363496 31 C 11.786430 12.615669 12.637389 11.876739 11.035442 32 H 4.728557 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143751 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854926 4.842634 3.901277 2.687327 37 H 7.287617 8.493304 9.166452 8.800777 7.666938 38 H 8.996804 10.104628 10.582945 10.075409 8.996786 39 H 11.060555 12.062857 12.374889 11.774183 10.784668 40 H 9.915981 10.629744 10.458087 9.580192 8.822491 41 H 7.515765 8.313483 8.233982 7.367712 6.489174 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218249 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012267 2.499884 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250609 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289576 6.667108 7.264845 8.713821 34 H 3.879137 4.600948 6.241743 6.585053 7.952694 35 H 6.010989 7.081355 9.173826 8.918118 9.959522 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868272 7.063596 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857841 12.841132 11.518705 33 H 9.575729 10.926281 11.472343 10.771199 9.400293 34 H 8.948259 10.227498 10.609008 9.791403 8.449724 35 H 11.198971 12.228344 12.148259 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204785 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385281 2.139483 1.079659 42 H 8.258722 9.408737 9.522624 8.511986 7.226626 43 H 7.750190 9.004267 9.370706 8.570124 7.244704 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994213 5.009014 3.572622 0.000000 35 H 13.357586 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828831 37 H 6.580216 10.665105 7.289203 6.989747 10.101459 38 H 4.566885 12.443503 9.311925 8.855095 11.466989 39 H 2.665426 14.557947 11.648799 11.033982 13.189442 40 H 2.667060 13.165947 11.391364 10.310402 11.146968 41 H 4.582931 10.755170 8.959056 7.905243 9.018610 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018265 8.424133 10.335899 8.854401 43 H 3.371639 6.048260 7.698144 9.818782 9.106274 41 42 43 41 H 0.000000 42 H 6.495017 0.000000 43 H 6.738165 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356117 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426499560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074589286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000063 0.000035 -0.000019 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001148 -0.000000263 -0.000000535 2 9 -0.000001785 0.000002780 0.000000645 3 9 0.000000968 0.000000005 0.000000385 4 8 -0.000001609 0.000000061 -0.000000596 5 1 -0.000001721 0.000000668 -0.000000341 6 7 -0.000002452 -0.000000376 -0.000001153 7 7 -0.000000917 -0.000000614 -0.000000647 8 7 -0.000001248 -0.000000739 -0.000000843 9 7 0.000000630 -0.000000300 0.000000102 10 7 0.000003675 -0.000000760 0.000001063 11 6 -0.000001635 -0.000000379 -0.000000839 12 6 -0.000002180 -0.000000591 -0.000001135 13 6 -0.000000678 -0.000000914 -0.000000697 14 6 -0.000000695 -0.000000005 -0.000000333 15 6 -0.000000507 0.000000662 0.000000186 16 6 -0.000001227 0.000001455 0.000000218 17 6 -0.000001103 0.000002112 0.000000579 18 6 -0.000000248 0.000002105 0.000000932 19 6 0.000000452 0.000001513 0.000000850 20 6 0.000000267 0.000000685 0.000000458 21 6 0.000000015 -0.000000151 -0.000000065 22 6 -0.000000103 -0.000000216 -0.000000101 23 6 -0.000000516 -0.000000358 -0.000000438 24 6 0.000000407 -0.000000371 -0.000000020 25 6 0.000001069 -0.000000456 0.000000189 26 6 0.000000853 -0.000000602 0.000000025 27 6 0.000001500 -0.000000690 0.000000273 28 6 0.000002431 -0.000000623 0.000000652 29 6 0.000002685 -0.000000463 0.000000800 30 6 0.000002007 -0.000000420 0.000000572 31 6 0.000003110 -0.000000693 0.000000903 32 1 -0.000001613 -0.000000240 -0.000000745 33 1 -0.000002599 -0.000000668 -0.000001334 34 1 -0.000001926 0.000001455 -0.000000039 35 1 -0.000000144 0.000002713 0.000001262 36 1 0.000000712 -0.000000199 0.000000187 37 1 -0.000000911 -0.000000423 -0.000000581 38 1 0.000000135 -0.000000637 -0.000000241 39 1 0.000001331 -0.000000782 0.000000143 40 1 0.000003376 -0.000000434 0.000001107 41 1 0.000002182 -0.000000299 0.000000711 42 1 0.000000041 -0.000001125 -0.000000533 43 1 -0.000000881 -0.000001424 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 Search for a local minimum. Step number 117 out of a maximum of 236 All quantities 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 21 22 23 24 117 DE= 1.27D-11 DEPred=-9.33D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00085 0.00340 0.00511 0.00621 0.00999 Eigenvalues --- 0.01176 0.01350 0.01530 0.01622 0.01840 Eigenvalues --- 0.01868 0.01877 0.01967 0.02087 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02222 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02318 0.02384 0.02482 0.02494 0.02507 Eigenvalues --- 0.02731 0.03756 0.04713 0.05116 0.05501 Eigenvalues --- 0.05571 0.06456 0.06572 0.07277 0.07378 Eigenvalues --- 0.07959 0.08384 0.09153 0.11908 0.12768 Eigenvalues --- 0.14440 0.15807 0.15884 0.15955 0.15993 Eigenvalues --- 0.16003 0.16007 0.16016 0.16088 0.16106 Eigenvalues --- 0.16143 0.16774 0.20176 0.21669 0.22109 Eigenvalues --- 0.22828 0.23013 0.23231 0.23705 0.23832 Eigenvalues --- 0.24012 0.24392 0.24740 0.24918 0.25050 Eigenvalues --- 0.25191 0.25731 0.25888 0.26255 0.26898 Eigenvalues --- 0.28619 0.29462 0.33102 0.34182 0.34733 Eigenvalues --- 0.34905 0.35393 0.35532 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35975 0.36165 0.36343 Eigenvalues --- 0.36444 0.36581 0.36869 0.38118 0.40943 Eigenvalues --- 0.41134 0.41466 0.42175 0.42651 0.42968 Eigenvalues --- 0.43890 0.45211 0.45600 0.46234 0.46531 Eigenvalues --- 0.46664 0.47215 0.47509 0.47855 0.49720 Eigenvalues --- 0.50311 0.52141 0.52483 0.52599 0.53512 Eigenvalues --- 0.53945 0.54797 0.55309 0.57040 0.57650 Eigenvalues --- 0.60865 0.67175 1.28827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.02910262D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48592 0.51408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 -0.00000 0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 -0.00000 0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 -0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 -0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 -0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 -0.00000 0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 -0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 -0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 0.00000 2.19014 R16 2.03585 -0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 -0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05591 0.00000 -0.00000 0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 -0.00000 0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 -0.00000 0.00000 0.00000 2.05240 R30 2.58130 0.00000 0.00000 -0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 -0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 -0.00000 0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 0.00000 2.64205 R38 2.61227 0.00000 -0.00000 0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 -0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61009 0.00000 -0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 -0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 -0.00000 0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 -0.00000 0.00000 1.90694 A3 1.78885 0.00000 -0.00000 0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 -0.00000 0.00000 -0.00000 1.91587 A6 2.10712 0.00000 -0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 -0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 -0.00000 0.00000 0.00000 2.12190 A12 1.92448 0.00000 0.00000 -0.00000 0.00000 1.92448 A13 2.21964 0.00000 -0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 -0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 0.00000 -0.00000 0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 -0.00000 0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.07831 D59 3.13601 0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05172 -0.00000 -0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 -0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 -0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 -0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 -0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 -0.00000 0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 -0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 -0.00000 0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 -0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 -0.00000 0.00000 0.01692 D75 0.00189 0.00000 -0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 0.00000 3.13371 D77 -3.13308 0.00000 -0.00000 0.00000 -0.00000 -3.13309 D78 -0.00126 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D79 -3.08822 -0.00000 -0.00003 -0.00000 -0.00003 -3.08826 D80 0.05443 -0.00000 -0.00003 -0.00000 -0.00003 0.05440 D81 0.06370 -0.00000 -0.00004 -0.00000 -0.00004 0.06367 D82 -3.07683 -0.00000 -0.00003 -0.00000 -0.00003 -3.07686 D83 -3.13845 0.00000 0.00000 -0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 -0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 -0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 -0.00000 0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 -0.00000 0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 -0.00000 -0.00000 -0.00000 -0.00036 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 0.000021 0.000004 NO Predicted change in Energy=-7.888648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192801 7.364498 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230420 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045090 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939404 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346198 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538583 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084327 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722395 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744817 9.175772 12.537577 30 6 0 1.106527 8.695419 11.294139 31 6 0 0.175601 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634189 5.108355 3.353482 34 1 0 1.258248 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217885 5.374848 12.012010 39 1 0 0.573430 6.221113 14.214736 40 1 0 0.611182 10.235628 12.696368 41 1 0 1.258291 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801019 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331790 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853573 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753546 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880085 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420689 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279877 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438716 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087306 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506577 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604770 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702162 11.329641 9.336443 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348184 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575319 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307799 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282959 7.363497 31 C 11.786423 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996784 10.104602 10.582920 10.075393 8.996779 39 H 11.060537 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629755 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367723 6.489179 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264848 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952689 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948245 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228322 12.148249 11.020635 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511978 7.226617 43 H 7.750208 9.004283 9.370710 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289206 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855074 11.466959 39 H 2.665426 14.557954 11.648812 11.033964 13.189413 40 H 2.667060 13.165938 11.391358 10.310411 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313437 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698173 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427442543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075532266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000032 -0.000018 0.000010 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1692. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3100 2945. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3437 1157. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000250 -0.000000576 2 9 -0.000001784 0.000002789 0.000000651 3 9 0.000000924 -0.000000027 0.000000346 4 8 -0.000001592 0.000000072 -0.000000585 5 1 -0.000001727 0.000000679 -0.000000348 6 7 -0.000002453 -0.000000387 -0.000001143 7 7 -0.000000901 -0.000000594 -0.000000640 8 7 -0.000001251 -0.000000743 -0.000000845 9 7 0.000000639 -0.000000282 0.000000107 10 7 0.000003673 -0.000000757 0.000001078 11 6 -0.000001648 -0.000000384 -0.000000831 12 6 -0.000002177 -0.000000601 -0.000001138 13 6 -0.000000660 -0.000000909 -0.000000696 14 6 -0.000000701 -0.000000070 -0.000000299 15 6 -0.000000543 0.000000758 0.000000137 16 6 -0.000001255 0.000001438 0.000000200 17 6 -0.000001089 0.000002105 0.000000598 18 6 -0.000000233 0.000002134 0.000000938 19 6 0.000000476 0.000001388 0.000000881 20 6 0.000000297 0.000000762 0.000000475 21 6 0.000000022 -0.000000157 -0.000000067 22 6 -0.000000086 -0.000000210 -0.000000143 23 6 -0.000000559 -0.000000368 -0.000000386 24 6 0.000000390 -0.000000375 -0.000000022 25 6 0.000001085 -0.000000463 0.000000200 26 6 0.000000856 -0.000000598 0.000000054 27 6 0.000001520 -0.000000654 0.000000271 28 6 0.000002425 -0.000000610 0.000000656 29 6 0.000002657 -0.000000496 0.000000825 30 6 0.000001989 -0.000000398 0.000000592 31 6 0.000003127 -0.000000712 0.000000840 32 1 -0.000001610 -0.000000239 -0.000000745 33 1 -0.000002599 -0.000000668 -0.000001339 34 1 -0.000001926 0.000001455 -0.000000048 35 1 -0.000000145 0.000002720 0.000001254 36 1 0.000000722 -0.000000196 0.000000187 37 1 -0.000000913 -0.000000430 -0.000000558 38 1 0.000000159 -0.000000650 -0.000000253 39 1 0.000001343 -0.000000781 0.000000142 40 1 0.000003367 -0.000000443 0.000001100 41 1 0.000002169 -0.000000300 0.000000699 42 1 0.000000031 -0.000001124 -0.000000532 43 1 -0.000000885 -0.000001423 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000007 Search for a local minimum. Step number 118 out of a maximum of 236 All quantities 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 21 22 23 24 118 DE= -7.73D-12 DEPred=-7.89D-12 R= 9.80D-01 Trust test= 9.80D-01 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00092 0.00333 0.00510 0.00620 0.00991 Eigenvalues --- 0.01175 0.01351 0.01528 0.01622 0.01840 Eigenvalues --- 0.01861 0.01877 0.01969 0.02085 0.02119 Eigenvalues --- 0.02124 0.02156 0.02183 0.02189 0.02222 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02294 Eigenvalues --- 0.02316 0.02386 0.02482 0.02491 0.02507 Eigenvalues --- 0.02731 0.03755 0.04711 0.05112 0.05495 Eigenvalues --- 0.05571 0.06461 0.06570 0.07272 0.07371 Eigenvalues --- 0.07957 0.08383 0.09147 0.11895 0.12766 Eigenvalues --- 0.14400 0.15806 0.15876 0.15950 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16088 0.16104 Eigenvalues --- 0.16143 0.16773 0.20175 0.21648 0.22104 Eigenvalues --- 0.22827 0.23012 0.23228 0.23701 0.23831 Eigenvalues --- 0.23994 0.24353 0.24740 0.24915 0.25049 Eigenvalues --- 0.25181 0.25728 0.25884 0.26255 0.26900 Eigenvalues --- 0.28618 0.29462 0.33092 0.34181 0.34722 Eigenvalues --- 0.34905 0.35384 0.35531 0.35784 0.35869 Eigenvalues --- 0.35890 0.35939 0.35975 0.36162 0.36343 Eigenvalues --- 0.36445 0.36581 0.36868 0.38075 0.40941 Eigenvalues --- 0.41148 0.41447 0.42171 0.42651 0.42968 Eigenvalues --- 0.43878 0.45210 0.45581 0.46233 0.46523 Eigenvalues --- 0.46663 0.47213 0.47510 0.47856 0.49708 Eigenvalues --- 0.50307 0.52146 0.52478 0.52604 0.53513 Eigenvalues --- 0.53921 0.54789 0.55279 0.57046 0.57645 Eigenvalues --- 0.60861 0.67129 1.28828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-9.11108333D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.20534558D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03191 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 -0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23471 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02626 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 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0.00002 0.00002 0.06369 D82 -3.07686 0.00000 0.00000 0.00002 0.00002 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000015 0.000004 NO Predicted change in Energy=-1.154046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233338 5.344307 7.762073 2 9 0 -0.192797 7.364509 1.408820 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753302 5.899694 5.089460 5 1 0 1.810213 5.708273 5.017221 6 7 0 4.879504 6.223221 1.535623 7 7 0 4.822763 8.231660 2.565763 8 7 0 4.702744 7.230414 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129060 9.168655 15.927188 11 6 0 4.929759 7.575333 1.428895 12 6 0 4.726990 6.045084 2.832379 13 6 0 4.435481 7.514590 4.850576 14 6 0 2.939401 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144990 16 6 0 1.276532 7.346204 3.234053 17 6 0 0.555198 8.056951 2.292429 18 6 0 0.538592 9.448513 2.268184 19 6 0 1.343687 10.156666 3.144541 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584508 7.821474 6.499729 22 6 0 2.229478 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373470 24 6 0 1.660164 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084703 6.438181 12.147083 27 6 0 0.722422 6.908535 13.395453 28 6 0 0.550626 8.280952 13.594278 29 6 0 0.744793 9.175770 12.537572 30 6 0 1.106501 8.695417 11.294133 31 6 0 0.175606 8.770773 14.882162 32 1 0 5.055380 8.089312 0.490453 33 1 0 4.634180 5.108350 3.353483 34 1 0 1.258245 6.267568 3.202138 35 1 0 -0.146273 9.934190 1.579236 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648498 4.628801 9.985846 38 1 0 1.217931 5.374852 12.012021 39 1 0 0.573478 6.221116 14.214748 40 1 0 0.611139 10.235623 12.696359 41 1 0 1.258245 9.376602 10.470346 42 1 0 4.713461 8.545380 5.033829 43 1 0 5.020853 6.851106 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094446 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669823 7 N 6.484101 5.219800 3.475086 4.011207 4.631694 8 N 5.302513 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657680 4.713120 4.189885 4.254702 10 N 9.320711 14.630175 11.545488 11.681201 11.608721 11 C 7.235835 5.126932 4.674487 4.576512 5.108186 12 C 5.568776 5.288828 4.852254 3.001832 3.659858 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331792 1.348976 4.079336 4.160385 3.809967 18 C 7.063956 2.369917 3.618503 5.045656 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417660 6.559729 4.407526 4.361108 24 C 2.557299 8.559292 6.029031 4.879373 4.869720 25 C 3.983313 9.786925 7.035961 6.335607 6.300968 26 C 4.663071 10.853588 8.384117 7.272155 7.203753 27 C 6.038597 12.030167 9.399860 8.609980 8.533387 28 C 6.743145 12.242464 9.258687 9.102422 9.042739 29 C 6.300893 11.314099 8.061835 8.380999 8.349510 30 C 4.997514 10.058773 6.859172 7.001856 6.986978 31 C 8.165206 13.551540 10.503885 10.525427 10.457911 32 H 8.268944 5.376998 5.227165 5.589710 6.057400 33 H 5.025474 5.672008 5.465883 2.679094 3.332075 34 H 4.753548 2.554367 4.517325 2.435674 1.977879 35 H 8.059593 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189115 7.623824 5.177872 5.087105 38 H 4.369673 10.880108 8.761945 7.110181 7.027744 39 H 6.720189 12.879686 10.420687 9.387536 9.294461 40 H 7.134681 11.674679 8.199941 9.014103 8.994656 41 H 4.954285 9.394961 5.925361 6.578603 6.595291 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902824 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505514 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311252 13 C 3.585207 2.425809 1.439048 4.670149 12.093895 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636938 12.034581 16 C 4.138498 3.715696 3.435967 5.579978 12.900104 17 C 4.757620 4.279877 4.388758 6.621086 13.697107 18 C 5.457351 4.463564 4.867596 6.861516 13.678175 19 C 5.528346 4.018034 4.466450 6.153801 12.905085 20 C 4.937299 3.327858 3.468024 5.039969 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353270 2.431061 5.370234 26 C 11.271638 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118427 10.814719 10.087310 4.204672 3.500453 30 C 10.750620 9.497901 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377795 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986573 4.119274 3.586219 5.785938 13.125083 35 H 6.247530 5.344451 5.863535 7.794856 14.368371 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685671 38 H 11.130219 10.506567 9.414431 4.059817 5.615680 39 H 13.390373 12.561750 11.559312 5.803115 3.480517 40 H 12.604775 11.152696 10.534840 4.841860 3.482035 41 H 10.143303 8.746377 8.095663 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747724 11.937493 43 H 4.000113 3.234047 2.078033 4.612352 11.872689 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709435 3.552529 2.554301 1.394127 17 C 4.484911 4.662939 4.679196 3.815961 2.384400 18 C 4.847222 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564746 2.556191 3.607864 23 C 8.788090 7.188155 5.609752 4.707550 5.824912 24 C 8.969160 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034231 6.989849 6.140868 7.021119 26 C 11.443650 10.009220 8.100950 7.267670 8.221874 27 C 12.702158 11.329635 9.336436 8.525508 9.416481 28 C 12.948793 11.758383 9.598527 8.809875 9.571111 29 C 11.978232 10.947595 8.687381 7.912679 8.567756 30 C 10.639305 9.577760 7.348189 6.542541 7.240136 31 C 14.318570 13.165931 10.970745 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790415 2.785412 2.174664 35 H 5.599367 6.359575 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516597 5.651035 6.785040 38 H 11.429013 9.850306 8.137407 7.309228 8.353969 39 H 13.575313 12.117795 10.211555 9.408158 10.342657 40 H 12.356511 11.480372 9.142534 8.407970 8.942003 41 H 9.923327 9.026058 6.718908 5.936231 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489168 4.282132 23 C 6.431178 7.629159 8.223993 7.788543 6.641304 24 C 6.545370 7.634433 7.998962 7.393609 6.290133 25 C 7.850305 8.852058 9.098713 8.430215 7.405385 26 C 8.961217 10.000750 10.341807 9.743715 8.708907 27 C 10.185904 11.163511 11.414963 10.771144 9.793509 28 C 10.427605 11.304069 11.386120 10.646326 9.752006 29 C 9.496605 10.307796 10.275078 9.463079 8.612548 30 C 8.173994 9.041142 9.075099 8.282956 7.363496 31 C 11.786427 12.615665 12.637386 11.876736 11.035440 32 H 4.728557 4.847660 5.040747 5.009471 4.813615 33 H 4.036837 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287615 8.493302 9.166450 8.800776 7.666938 38 H 8.996798 10.104620 10.582937 10.075404 8.996784 39 H 11.060550 12.062849 12.374881 11.774178 10.784665 40 H 9.915983 10.629746 10.458089 9.580193 8.822491 41 H 7.515769 8.313488 8.233986 7.367715 6.489175 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289577 6.667108 7.264846 8.713822 34 H 3.879137 4.600947 6.241741 6.585052 7.952693 35 H 6.010989 7.081353 9.173824 8.918116 9.959519 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868272 7.063597 43 H 2.812449 3.524693 5.229450 5.430407 6.752138 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664106 13.857841 12.841130 11.518703 33 H 9.575732 10.926284 11.472344 10.771198 9.400292 34 H 8.948255 10.227493 10.609006 9.791404 8.449725 35 H 11.198963 12.228336 12.148255 11.020632 9.873360 36 H 6.234688 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258726 9.408741 9.522625 8.511984 7.226623 43 H 7.750196 9.004272 9.370707 8.570122 7.244701 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994211 5.009015 3.572623 0.000000 35 H 13.357582 5.625497 7.020642 4.248599 0.000000 36 H 8.610219 6.654040 5.401520 4.512158 5.828831 37 H 6.580217 10.665105 7.289204 6.989746 10.101458 38 H 4.566884 12.443506 9.311931 8.855089 11.466980 39 H 2.665426 14.557949 11.648803 11.033976 13.189432 40 H 2.667060 13.165944 11.391362 10.310404 11.146971 41 H 4.582931 10.755167 8.959054 7.905247 9.018615 42 H 10.845856 4.578993 3.826620 4.525709 6.122093 43 H 10.746820 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018266 8.424140 10.335905 8.854396 43 H 3.371640 6.048261 7.698153 9.818790 9.106269 41 42 43 41 H 0.000000 42 H 6.495010 0.000000 43 H 6.738158 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426902858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074992582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000022 0.000012 -0.000007 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2467 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2144 1811. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001138 -0.000000256 -0.000000544 2 9 -0.000001784 0.000002785 0.000000651 3 9 0.000000964 0.000000006 0.000000382 4 8 -0.000001599 0.000000071 -0.000000588 5 1 -0.000001726 0.000000671 -0.000000347 6 7 -0.000002452 -0.000000380 -0.000001142 7 7 -0.000000913 -0.000000607 -0.000000645 8 7 -0.000001243 -0.000000734 -0.000000839 9 7 0.000000633 -0.000000292 0.000000102 10 7 0.000003673 -0.000000760 0.000001067 11 6 -0.000001640 -0.000000384 -0.000000832 12 6 -0.000002182 -0.000000599 -0.000001149 13 6 -0.000000668 -0.000000915 -0.000000703 14 6 -0.000000694 -0.000000023 -0.000000327 15 6 -0.000000526 0.000000689 0.000000165 16 6 -0.000001236 0.000001446 0.000000219 17 6 -0.000001097 0.000002117 0.000000583 18 6 -0.000000239 0.000002123 0.000000937 19 6 0.000000451 0.000001460 0.000000850 20 6 0.000000262 0.000000703 0.000000452 21 6 0.000000014 -0.000000158 -0.000000060 22 6 -0.000000094 -0.000000211 -0.000000121 23 6 -0.000000544 -0.000000364 -0.000000413 24 6 0.000000398 -0.000000376 -0.000000031 25 6 0.000001080 -0.000000462 0.000000199 26 6 0.000000855 -0.000000602 0.000000034 27 6 0.000001509 -0.000000683 0.000000271 28 6 0.000002424 -0.000000617 0.000000663 29 6 0.000002675 -0.000000473 0.000000803 30 6 0.000002003 -0.000000406 0.000000576 31 6 0.000003118 -0.000000696 0.000000885 32 1 -0.000001611 -0.000000239 -0.000000743 33 1 -0.000002597 -0.000000669 -0.000001336 34 1 -0.000001925 0.000001458 -0.000000043 35 1 -0.000000139 0.000002712 0.000001263 36 1 0.000000718 -0.000000198 0.000000187 37 1 -0.000000910 -0.000000423 -0.000000568 38 1 0.000000147 -0.000000645 -0.000000250 39 1 0.000001334 -0.000000782 0.000000142 40 1 0.000003373 -0.000000435 0.000001104 41 1 0.000002177 -0.000000301 0.000000707 42 1 0.000000034 -0.000001127 -0.000000532 43 1 -0.000000882 -0.000001424 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000010 Search for a local minimum. Step number 119 out of a maximum of 236 All quantities 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 21 22 23 24 119 DE= -2.36D-11 DEPred=-1.15D-12 R= 2.05D+01 Trust test= 2.05D+01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00087 0.00340 0.00514 0.00620 0.00996 Eigenvalues --- 0.01176 0.01351 0.01530 0.01622 0.01840 Eigenvalues --- 0.01866 0.01877 0.01969 0.02086 0.02119 Eigenvalues --- 0.02124 0.02160 0.02183 0.02188 0.02222 Eigenvalues --- 0.02227 0.02230 0.02254 0.02259 0.02295 Eigenvalues --- 0.02316 0.02385 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03756 0.04710 0.05107 0.05500 Eigenvalues --- 0.05571 0.06461 0.06572 0.07280 0.07374 Eigenvalues --- 0.07958 0.08384 0.09152 0.11907 0.12768 Eigenvalues --- 0.14431 0.15807 0.15884 0.15954 0.15993 Eigenvalues --- 0.16003 0.16007 0.16016 0.16088 0.16105 Eigenvalues --- 0.16143 0.16769 0.20177 0.21671 0.22109 Eigenvalues --- 0.22828 0.23012 0.23230 0.23707 0.23831 Eigenvalues --- 0.24010 0.24388 0.24740 0.24917 0.25050 Eigenvalues --- 0.25188 0.25731 0.25888 0.26260 0.26899 Eigenvalues --- 0.28619 0.29472 0.33102 0.34189 0.34727 Eigenvalues --- 0.34904 0.35394 0.35532 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35975 0.36166 0.36343 Eigenvalues --- 0.36445 0.36582 0.36870 0.38118 0.40944 Eigenvalues --- 0.41141 0.41450 0.42191 0.42642 0.42968 Eigenvalues --- 0.43885 0.45210 0.45603 0.46233 0.46533 Eigenvalues --- 0.46663 0.47216 0.47510 0.47855 0.49714 Eigenvalues --- 0.50307 0.52138 0.52487 0.52603 0.53515 Eigenvalues --- 0.53941 0.54797 0.55305 0.57048 0.57632 Eigenvalues --- 0.60869 0.67163 1.28826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.13280402D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.69892620D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 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0.05438 D81 0.06369 -0.00000 0.00000 -0.00004 -0.00004 0.06365 D82 -3.07684 -0.00000 0.00000 -0.00004 -0.00004 -3.07688 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.133921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233354 5.344308 7.762076 2 9 0 -0.192804 7.364490 1.408831 3 9 0 2.988633 10.101256 4.849799 4 8 0 2.753315 5.899694 5.089462 5 1 0 1.810227 5.708268 5.017226 6 7 0 4.879505 6.223230 1.535619 7 7 0 4.822755 8.231670 2.565758 8 7 0 4.702746 7.230423 3.465411 9 7 0 1.899197 7.717134 8.766762 10 7 0 -0.129071 9.168658 15.927183 11 6 0 4.929750 7.575342 1.428890 12 6 0 4.726997 6.045093 2.832376 13 6 0 4.435485 7.514598 4.850573 14 6 0 2.939407 7.292769 5.172215 15 6 0 2.056324 8.057330 4.144993 16 6 0 1.276532 7.346194 3.234060 17 6 0 0.555191 8.056937 2.292437 18 6 0 0.538577 9.448499 2.268191 19 6 0 1.343672 10.156657 3.144544 20 6 0 2.093872 9.443095 4.035544 21 6 0 2.584514 7.821475 6.499730 22 6 0 2.229486 7.105357 7.620684 23 6 0 1.796168 5.502946 9.373472 24 6 0 1.660169 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084659 6.438178 12.147072 27 6 0 0.722375 6.908533 13.395441 28 6 0 0.550622 8.280953 13.594275 29 6 0 0.744834 9.175774 12.537580 30 6 0 1.106545 8.695421 11.294143 31 6 0 0.175597 8.770775 14.882158 32 1 0 5.055365 8.089322 0.490446 33 1 0 4.634196 5.108358 3.353481 34 1 0 1.258250 6.267559 3.202146 35 1 0 -0.146293 9.934171 1.579245 36 1 0 2.592008 8.895555 6.618912 37 1 0 1.648517 4.628800 9.985848 38 1 0 1.217851 5.374845 12.012002 39 1 0 0.573394 6.221111 14.214727 40 1 0 0.611213 10.235631 12.696375 41 1 0 1.258324 9.376608 10.470363 42 1 0 4.713461 8.545390 5.033825 43 1 0 5.020862 6.851118 5.483615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094441 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219799 3.475083 4.011206 4.631692 8 N 5.302515 5.311676 3.618894 2.865077 3.618253 9 N 2.598337 7.657673 4.713121 4.189885 4.254700 10 N 9.320712 14.630161 11.545486 11.681201 11.608718 11 C 7.235835 5.126931 4.674484 4.576511 5.108184 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517826 16 C 5.042419 2.343233 3.623847 2.777728 2.479378 17 C 6.331788 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812859 19 C 6.728435 3.629001 2.369992 4.887897 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417652 6.559730 4.407526 4.361106 24 C 2.557299 8.559283 6.029032 4.879373 4.869718 25 C 3.983313 9.786914 7.035961 6.335607 6.300966 26 C 4.663072 10.853561 8.384119 7.272155 7.203744 27 C 6.038597 12.030139 9.399862 8.609980 8.533378 28 C 6.743146 12.242452 9.258686 9.102422 9.042737 29 C 6.300894 11.314104 8.061831 8.380999 8.349514 30 C 4.997515 10.058780 6.859169 7.001857 6.986983 31 C 8.165207 13.551527 10.503884 10.525427 10.457908 32 H 8.268945 5.376996 5.227161 5.589709 6.057397 33 H 5.025477 5.672012 5.465883 2.679096 3.332077 34 H 4.753544 2.554367 4.517325 2.435674 1.977878 35 H 8.059589 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177335 3.367554 3.651764 37 H 2.408142 9.189106 7.623824 5.177871 5.087102 38 H 4.369674 10.880067 8.761951 7.110181 7.027729 39 H 6.720190 12.879648 10.420690 9.387535 9.294449 40 H 7.134682 11.674696 8.199935 9.014104 8.994664 41 H 4.954286 9.394985 5.925355 6.578603 6.595303 42 H 4.882746 6.213415 2.330154 3.293170 4.059347 43 H 3.902828 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280273 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670151 12.093898 14 C 4.258254 3.349948 2.454880 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636936 12.034575 16 C 4.138499 3.715695 3.435967 5.579973 12.900096 17 C 4.757620 4.279876 4.388759 6.621080 13.697096 18 C 5.457351 4.463563 4.867596 6.861511 13.678162 19 C 5.528346 4.018032 4.466450 6.153797 12.905076 20 C 4.937298 3.327855 3.468024 5.039966 12.100738 21 C 5.697698 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791882 4.837246 1.340468 8.877946 23 C 8.453267 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992068 1.332971 6.837549 25 C 10.264088 9.270738 8.353273 2.431061 5.370234 26 C 11.271646 10.439902 9.438721 3.704821 4.818496 27 C 12.585974 11.655292 10.702919 4.843905 3.498978 28 C 12.976311 11.827161 10.997165 5.043950 2.586979 29 C 12.118423 10.814712 10.087304 4.204671 3.500453 30 C 10.750616 9.497894 8.738874 2.823650 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986574 4.119274 3.586220 5.785934 13.125076 35 H 6.247530 5.344450 5.863536 7.794850 14.368355 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685674 38 H 11.130232 10.506584 9.414451 4.059819 5.615680 39 H 13.390383 12.561763 11.559327 5.803116 3.480517 40 H 12.604767 11.152683 10.534829 4.841858 3.482036 41 H 10.143294 8.746362 8.095648 2.463094 5.634269 42 H 4.202076 2.490325 2.046747 4.747726 11.937497 43 H 4.000112 3.234047 2.078033 4.612356 11.872696 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709437 3.552529 2.554301 1.394127 17 C 4.484910 4.662940 4.679196 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188158 5.609756 4.707550 5.824909 24 C 8.969161 7.608759 5.669436 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443657 10.009231 8.100964 7.267671 8.221865 27 C 12.702164 11.329645 9.336448 8.525509 9.416472 28 C 12.948793 11.758386 9.598531 8.809875 9.571107 29 C 11.978226 10.947591 8.687375 7.912677 8.567756 30 C 10.639299 9.577755 7.348182 6.542539 7.240137 31 C 14.318570 13.165934 10.970748 10.203241 10.923958 32 H 1.077326 3.125913 4.441313 5.199109 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996041 34 H 4.281898 3.495486 3.790415 2.785412 2.174664 35 H 5.599366 6.359577 6.127692 5.422913 3.867443 36 H 5.843315 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516600 5.651035 6.785036 38 H 11.429026 9.850323 8.137431 7.309232 8.353957 39 H 13.575323 12.117809 10.211573 9.408160 10.342646 40 H 12.356501 11.480364 9.142520 8.407967 8.942006 41 H 9.923315 9.026047 6.718890 5.936228 6.510577 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495398 5.665597 6.082653 5.489165 4.282130 23 C 6.431172 7.629152 8.223986 7.788539 6.641301 24 C 6.545364 7.634425 7.998954 7.393604 6.290130 25 C 7.850299 8.852049 9.098704 8.430209 7.405382 26 C 8.961200 10.000728 10.341785 9.743700 8.708899 27 C 10.185887 11.163489 11.414942 10.771129 9.793501 28 C 10.427597 11.304059 11.386109 10.646318 9.752001 29 C 9.496607 10.307799 10.275080 9.463079 8.612547 30 C 8.173998 9.041148 9.075104 8.282959 7.363496 31 C 11.786419 12.615654 12.637374 11.876727 11.035434 32 H 4.728555 4.847657 5.040745 5.009468 4.813612 33 H 4.036840 5.143754 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287610 8.493295 9.166444 8.800772 7.666935 38 H 8.996773 10.104587 10.582907 10.075384 8.996774 39 H 11.060527 12.062818 12.374852 11.774158 10.784655 40 H 9.915992 10.629759 10.458100 9.580199 8.822492 41 H 7.515784 8.313508 8.234005 7.367727 6.489180 42 H 4.060752 5.004498 5.088614 4.185814 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455555 5.537751 4.960499 3.745548 2.413854 30 C 5.092600 4.157355 3.788991 2.470722 1.398111 31 C 8.773207 7.727941 6.606858 5.678594 4.211264 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289579 6.667113 7.264850 8.713827 34 H 3.879136 4.600944 6.241736 6.585046 7.952686 35 H 6.010987 7.081349 9.173816 8.918107 9.959508 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183762 4.827188 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465776 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049761 5.868276 7.063601 43 H 2.812450 3.524696 5.229456 5.430414 6.752144 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424560 13.664111 13.857841 12.841124 11.518697 33 H 9.575744 10.926295 11.472349 10.771196 9.400289 34 H 8.948237 10.227476 10.608999 9.791407 8.449730 35 H 11.198937 12.228310 12.148242 11.020634 9.873365 36 H 6.234690 7.305144 7.293880 6.206545 4.909627 37 H 2.874486 4.204788 5.250175 5.291781 4.306132 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258743 9.408756 9.522629 8.511975 7.226613 43 H 7.750218 9.004292 9.370714 8.570114 7.244692 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994203 5.009014 3.572626 0.000000 35 H 13.357567 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580220 10.665106 7.289208 6.989739 10.101450 38 H 4.566884 12.443518 9.311950 8.855063 11.466942 39 H 2.665426 14.557958 11.648819 11.033953 13.189396 40 H 2.667060 13.165934 11.391355 10.310414 11.146985 41 H 4.582931 10.755156 8.959044 7.905263 9.018637 42 H 10.845859 4.578994 3.826620 4.525710 6.122094 43 H 10.746827 5.144518 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585524 2.201671 0.000000 39 H 8.302039 4.644863 2.446116 0.000000 40 H 6.531072 6.313438 4.946070 4.292225 0.000000 41 H 4.104120 4.788390 4.288635 4.944345 2.472205 42 H 2.671269 7.018268 8.424167 10.335927 8.854379 43 H 3.371640 6.048265 7.698189 9.818818 9.106253 41 42 43 41 H 0.000000 42 H 6.494986 0.000000 43 H 6.738134 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428505808 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076595516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000038 -0.000021 0.000011 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3017 2924. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1919 1792. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001138 -0.000000241 -0.000000570 2 9 -0.000001779 0.000002791 0.000000649 3 9 0.000000927 -0.000000023 0.000000355 4 8 -0.000001573 0.000000061 -0.000000590 5 1 -0.000001736 0.000000684 -0.000000343 6 7 -0.000002460 -0.000000377 -0.000001154 7 7 -0.000000872 -0.000000595 -0.000000632 8 7 -0.000001292 -0.000000762 -0.000000876 9 7 0.000000645 -0.000000282 0.000000091 10 7 0.000003679 -0.000000761 0.000001065 11 6 -0.000001655 -0.000000378 -0.000000837 12 6 -0.000002144 -0.000000597 -0.000001103 13 6 -0.000000672 -0.000000919 -0.000000673 14 6 -0.000000706 -0.000000057 -0.000000279 15 6 -0.000000534 0.000000742 0.000000139 16 6 -0.000001267 0.000001441 0.000000181 17 6 -0.000001090 0.000002126 0.000000600 18 6 -0.000000230 0.000002127 0.000000947 19 6 0.000000472 0.000001359 0.000000879 20 6 0.000000295 0.000000787 0.000000454 21 6 0.000000025 -0.000000181 -0.000000100 22 6 -0.000000074 -0.000000199 -0.000000132 23 6 -0.000000560 -0.000000371 -0.000000391 24 6 0.000000369 -0.000000385 -0.000000001 25 6 0.000001092 -0.000000454 0.000000203 26 6 0.000000856 -0.000000599 0.000000046 27 6 0.000001528 -0.000000665 0.000000269 28 6 0.000002434 -0.000000628 0.000000630 29 6 0.000002654 -0.000000483 0.000000810 30 6 0.000001993 -0.000000412 0.000000581 31 6 0.000003105 -0.000000690 0.000000895 32 1 -0.000001609 -0.000000239 -0.000000748 33 1 -0.000002606 -0.000000672 -0.000001337 34 1 -0.000001929 0.000001458 -0.000000045 35 1 -0.000000146 0.000002720 0.000001254 36 1 0.000000723 -0.000000186 0.000000190 37 1 -0.000000916 -0.000000428 -0.000000550 38 1 0.000000166 -0.000000653 -0.000000257 39 1 0.000001341 -0.000000782 0.000000148 40 1 0.000003365 -0.000000439 0.000001104 41 1 0.000002165 -0.000000299 0.000000699 42 1 0.000000029 -0.000001120 -0.000000533 43 1 -0.000000877 -0.000001420 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003679 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000011 Search for a local minimum. Step number 120 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 120 DE= -9.09D-13 DEPred=-3.13D-12 R= 2.90D-01 Trust test= 2.90D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00090 0.00347 0.00516 0.00619 0.00991 Eigenvalues --- 0.01176 0.01351 0.01529 0.01622 0.01840 Eigenvalues --- 0.01864 0.01877 0.01972 0.02085 0.02119 Eigenvalues --- 0.02124 0.02156 0.02183 0.02189 0.02222 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02316 0.02386 0.02482 0.02492 0.02507 Eigenvalues --- 0.02730 0.03756 0.04700 0.05107 0.05499 Eigenvalues --- 0.05571 0.06465 0.06572 0.07277 0.07359 Eigenvalues --- 0.07957 0.08383 0.09147 0.11888 0.12760 Eigenvalues --- 0.14363 0.15807 0.15882 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16087 0.16103 Eigenvalues --- 0.16143 0.16767 0.20174 0.21624 0.22101 Eigenvalues --- 0.22829 0.23011 0.23228 0.23707 0.23828 Eigenvalues --- 0.24010 0.24387 0.24740 0.24914 0.25049 Eigenvalues --- 0.25184 0.25730 0.25888 0.26261 0.26900 Eigenvalues --- 0.28619 0.29471 0.33098 0.34168 0.34713 Eigenvalues --- 0.34903 0.35397 0.35532 0.35784 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36166 0.36343 Eigenvalues --- 0.36445 0.36581 0.36867 0.38140 0.40939 Eigenvalues --- 0.41117 0.41450 0.42138 0.42640 0.42968 Eigenvalues --- 0.43871 0.45209 0.45601 0.46233 0.46534 Eigenvalues --- 0.46663 0.47216 0.47511 0.47855 0.49705 Eigenvalues --- 0.50304 0.52133 0.52443 0.52597 0.53512 Eigenvalues --- 0.53950 0.54788 0.55288 0.57048 0.57618 Eigenvalues --- 0.60864 0.67122 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.73515152D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.95009230D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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-3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23471 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08827 0.00000 0.00000 0.00004 0.00004 -3.08823 D80 0.05438 0.00000 0.00000 0.00004 0.00004 0.05442 D81 0.06365 0.00000 0.00000 0.00004 0.00004 0.06369 D82 -3.07688 0.00000 0.00000 0.00004 0.00004 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.505165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233337 5.344307 7.762073 2 9 0 -0.192797 7.364510 1.408820 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753302 5.899694 5.089460 5 1 0 1.810213 5.708273 5.017221 6 7 0 4.879504 6.223221 1.535623 7 7 0 4.822763 8.231660 2.565763 8 7 0 4.702744 7.230414 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129059 9.168655 15.927188 11 6 0 4.929759 7.575333 1.428895 12 6 0 4.726990 6.045084 2.832379 13 6 0 4.435481 7.514590 4.850577 14 6 0 2.939401 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144990 16 6 0 1.276532 7.346204 3.234053 17 6 0 0.555198 8.056951 2.292429 18 6 0 0.538592 9.448513 2.268184 19 6 0 1.343687 10.156666 3.144541 20 6 0 2.093881 9.443099 4.035543 21 6 0 2.584508 7.821474 6.499729 22 6 0 2.229477 7.105357 7.620683 23 6 0 1.796155 5.502946 9.373470 24 6 0 1.660163 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084703 6.438181 12.147083 27 6 0 0.722423 6.908535 13.395453 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744792 9.175770 12.537572 30 6 0 1.106500 8.695417 11.294133 31 6 0 0.175606 8.770773 14.882162 32 1 0 5.055380 8.089312 0.490453 33 1 0 4.634180 5.108350 3.353483 34 1 0 1.258245 6.267568 3.202138 35 1 0 -0.146273 9.934190 1.579236 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648497 4.628801 9.985846 38 1 0 1.217933 5.374852 12.012021 39 1 0 0.573479 6.221116 14.214748 40 1 0 0.611138 10.235623 12.696359 41 1 0 1.258244 9.376602 10.470345 42 1 0 4.713461 8.545379 5.033830 43 1 0 5.020853 6.851106 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094446 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669823 7 N 6.484101 5.219800 3.475086 4.011207 4.631694 8 N 5.302513 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657680 4.713120 4.189885 4.254702 10 N 9.320711 14.630175 11.545488 11.681202 11.608721 11 C 7.235835 5.126931 4.674486 4.576512 5.108186 12 C 5.568776 5.288828 4.852254 3.001832 3.659858 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331792 1.348976 4.079336 4.160385 3.809967 18 C 7.063956 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694992 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417660 6.559729 4.407526 4.361108 24 C 2.557299 8.559292 6.029031 4.879373 4.869720 25 C 3.983313 9.786925 7.035961 6.335607 6.300968 26 C 4.663071 10.853589 8.384117 7.272155 7.203753 27 C 6.038596 12.030167 9.399860 8.609980 8.533387 28 C 6.743145 12.242464 9.258687 9.102423 9.042739 29 C 6.300893 11.314099 8.061835 8.380999 8.349510 30 C 4.997514 10.058772 6.859172 7.001856 6.986978 31 C 8.165206 13.551540 10.503885 10.525428 10.457911 32 H 8.268944 5.376997 5.227164 5.589710 6.057400 33 H 5.025474 5.672009 5.465883 2.679094 3.332075 34 H 4.753548 2.554367 4.517325 2.435675 1.977879 35 H 8.059593 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189115 7.623823 5.177872 5.087105 38 H 4.369673 10.880109 8.761945 7.110181 7.027744 39 H 6.720189 12.879686 10.420687 9.387536 9.294462 40 H 7.134681 11.674679 8.199941 9.014103 8.994656 41 H 4.954285 9.394960 5.925362 6.578603 6.595291 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902824 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505514 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311252 13 C 3.585207 2.425809 1.439048 4.670149 12.093895 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636938 12.034581 16 C 4.138498 3.715696 3.435967 5.579978 12.900104 17 C 4.757620 4.279877 4.388758 6.621086 13.697108 18 C 5.457351 4.463564 4.867596 6.861516 13.678175 19 C 5.528346 4.018034 4.466450 6.153801 12.905085 20 C 4.937299 3.327858 3.468024 5.039968 12.100744 21 C 5.697698 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807168 2.298117 7.752102 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353270 2.431061 5.370234 26 C 11.271638 10.439893 9.438709 3.704820 4.818496 27 C 12.585967 11.655284 10.702908 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043951 2.586979 29 C 12.118427 10.814719 10.087310 4.204672 3.500453 30 C 10.750620 9.497901 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377795 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986573 4.119275 3.586219 5.785939 13.125084 35 H 6.247530 5.344451 5.863535 7.794856 14.368371 36 H 6.181735 4.673868 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685671 38 H 11.130218 10.506567 9.414431 4.059817 5.615680 39 H 13.390373 12.561750 11.559312 5.803115 3.480517 40 H 12.604775 11.152696 10.534840 4.841860 3.482035 41 H 10.143304 8.746377 8.095663 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937493 43 H 4.000112 3.234047 2.078033 4.612352 11.872689 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662939 4.679196 3.815961 2.384400 18 C 4.847222 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564746 2.556191 3.607864 23 C 8.788090 7.188155 5.609752 4.707550 5.824912 24 C 8.969159 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034231 6.989849 6.140868 7.021119 26 C 11.443650 10.009220 8.100949 7.267670 8.221874 27 C 12.702158 11.329635 9.336435 8.525508 9.416481 28 C 12.948793 11.758383 9.598527 8.809875 9.571112 29 C 11.978232 10.947595 8.687381 7.912679 8.567756 30 C 10.639305 9.577760 7.348189 6.542541 7.240136 31 C 14.318569 13.165931 10.970745 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495485 3.790415 2.785412 2.174664 35 H 5.599367 6.359575 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915495 6.516598 5.651035 6.785040 38 H 11.429012 9.850305 8.137406 7.309228 8.353969 39 H 13.575312 12.117795 10.211554 9.408158 10.342657 40 H 12.356511 11.480372 9.142534 8.407970 8.942003 41 H 9.923327 9.026058 6.718908 5.936232 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489167 4.282132 23 C 6.431178 7.629159 8.223992 7.788543 6.641304 24 C 6.545370 7.634433 7.998961 7.393609 6.290133 25 C 7.850305 8.852058 9.098712 8.430215 7.405385 26 C 8.961217 10.000751 10.341807 9.743715 8.708907 27 C 10.185904 11.163511 11.414964 10.771144 9.793510 28 C 10.427605 11.304070 11.386120 10.646326 9.752006 29 C 9.496605 10.307796 10.275078 9.463079 8.612548 30 C 8.173994 9.041142 9.075099 8.282956 7.363496 31 C 11.786427 12.615665 12.637386 11.876736 11.035440 32 H 4.728557 4.847659 5.040747 5.009471 4.813615 33 H 4.036838 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287615 8.493302 9.166450 8.800776 7.666938 38 H 8.996798 10.104620 10.582938 10.075404 8.996784 39 H 11.060550 12.062849 12.374882 11.774178 10.784665 40 H 9.915983 10.629746 10.458089 9.580193 8.822491 41 H 7.515768 8.313487 8.233985 7.367715 6.489175 42 H 4.060751 5.004497 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289577 6.667109 7.264846 8.713822 34 H 3.879137 4.600948 6.241742 6.585052 7.952693 35 H 6.010988 7.081353 9.173824 8.918116 9.959519 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864667 6.049757 5.868272 7.063596 43 H 2.812449 3.524693 5.229450 5.430407 6.752138 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841130 11.518703 33 H 9.575732 10.926284 11.472345 10.771199 9.400293 34 H 8.948255 10.227494 10.609006 9.791404 8.449726 35 H 11.198964 12.228337 12.148255 11.020631 9.873359 36 H 6.234688 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258726 9.408741 9.522625 8.511984 7.226623 43 H 7.750195 9.004272 9.370707 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994211 5.009015 3.572623 0.000000 35 H 13.357582 5.625497 7.020643 4.248599 0.000000 36 H 8.610219 6.654040 5.401520 4.512159 5.828831 37 H 6.580217 10.665106 7.289205 6.989746 10.101457 38 H 4.566884 12.443506 9.311931 8.855089 11.466980 39 H 2.665426 14.557949 11.648803 11.033977 13.189433 40 H 2.667060 13.165944 11.391362 10.310404 11.146971 41 H 4.582931 10.755167 8.959054 7.905247 9.018614 42 H 10.845856 4.578993 3.826620 4.525709 6.122093 43 H 10.746820 5.144518 2.779244 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788387 4.288635 4.944345 2.472205 42 H 2.671269 7.018266 8.424139 10.335904 8.854396 43 H 3.371640 6.048261 7.698152 9.818789 9.106270 41 42 43 41 H 0.000000 42 H 6.495011 0.000000 43 H 6.738159 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426874381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074964106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000039 0.000021 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2286 1557. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001140 -0.000000271 -0.000000535 2 9 -0.000001784 0.000002783 0.000000651 3 9 0.000000976 0.000000014 0.000000389 4 8 -0.000001620 0.000000059 -0.000000595 5 1 -0.000001715 0.000000670 -0.000000347 6 7 -0.000002445 -0.000000385 -0.000001137 7 7 -0.000000922 -0.000000618 -0.000000651 8 7 -0.000001239 -0.000000734 -0.000000825 9 7 0.000000633 -0.000000303 0.000000099 10 7 0.000003670 -0.000000757 0.000001073 11 6 -0.000001636 -0.000000373 -0.000000840 12 6 -0.000002193 -0.000000597 -0.000001159 13 6 -0.000000668 -0.000000916 -0.000000703 14 6 -0.000000684 -0.000000003 -0.000000329 15 6 -0.000000517 0.000000679 0.000000171 16 6 -0.000001232 0.000001457 0.000000219 17 6 -0.000001105 0.000002100 0.000000575 18 6 -0.000000239 0.000002125 0.000000935 19 6 0.000000465 0.000001481 0.000000863 20 6 0.000000241 0.000000688 0.000000439 21 6 0.000000007 -0.000000163 -0.000000045 22 6 -0.000000100 -0.000000190 -0.000000114 23 6 -0.000000535 -0.000000356 -0.000000426 24 6 0.000000407 -0.000000372 -0.000000032 25 6 0.000001074 -0.000000464 0.000000200 26 6 0.000000855 -0.000000604 0.000000027 27 6 0.000001503 -0.000000680 0.000000279 28 6 0.000002424 -0.000000614 0.000000664 29 6 0.000002677 -0.000000469 0.000000807 30 6 0.000002004 -0.000000412 0.000000578 31 6 0.000003124 -0.000000706 0.000000868 32 1 -0.000001612 -0.000000239 -0.000000743 33 1 -0.000002598 -0.000000665 -0.000001334 34 1 -0.000001922 0.000001456 -0.000000035 35 1 -0.000000142 0.000002710 0.000001261 36 1 0.000000715 -0.000000202 0.000000183 37 1 -0.000000911 -0.000000422 -0.000000574 38 1 0.000000143 -0.000000640 -0.000000245 39 1 0.000001334 -0.000000780 0.000000140 40 1 0.000003375 -0.000000439 0.000001104 41 1 0.000002179 -0.000000300 0.000000707 42 1 0.000000038 -0.000001128 -0.000000534 43 1 -0.000000885 -0.000001420 -0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000014 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 121 DE= -6.37D-12 DEPred=-3.51D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00090 0.00341 0.00514 0.00620 0.00996 Eigenvalues --- 0.01176 0.01351 0.01531 0.01622 0.01840 Eigenvalues --- 0.01869 0.01877 0.01968 0.02087 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02222 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02319 0.02385 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05103 0.05501 Eigenvalues --- 0.05571 0.06461 0.06572 0.07270 0.07370 Eigenvalues --- 0.07958 0.08384 0.09152 0.11906 0.12766 Eigenvalues --- 0.14422 0.15807 0.15885 0.15954 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16088 0.16105 Eigenvalues --- 0.16143 0.16767 0.20176 0.21670 0.22109 Eigenvalues --- 0.22827 0.23013 0.23230 0.23706 0.23831 Eigenvalues --- 0.24014 0.24393 0.24739 0.24917 0.25050 Eigenvalues --- 0.25187 0.25733 0.25889 0.26265 0.26896 Eigenvalues --- 0.28619 0.29478 0.33103 0.34180 0.34724 Eigenvalues --- 0.34904 0.35396 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36445 0.36582 0.36868 0.38139 0.40941 Eigenvalues --- 0.41135 0.41451 0.42166 0.42643 0.42968 Eigenvalues --- 0.43891 0.45209 0.45604 0.46233 0.46534 Eigenvalues --- 0.46663 0.47216 0.47510 0.47855 0.49715 Eigenvalues --- 0.50300 0.52127 0.52471 0.52600 0.53512 Eigenvalues --- 0.53945 0.54798 0.55296 0.57047 0.57619 Eigenvalues --- 0.60870 0.67149 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.08136999D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.95519359D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 -0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 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0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 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0.00000 -0.00005 -0.00005 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.366540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192806 7.364485 1.408835 3 9 0 2.988631 10.101256 4.849798 4 8 0 2.753319 5.899694 5.089463 5 1 0 1.810231 5.708267 5.017227 6 7 0 4.879506 6.223232 1.535618 7 7 0 4.822752 8.231672 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129075 9.168659 15.927181 11 6 0 4.929748 7.575344 1.428888 12 6 0 4.726998 6.045096 2.832375 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939409 7.292769 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234061 17 6 0 0.555189 8.056933 2.292439 18 6 0 0.538573 9.448495 2.268193 19 6 0 1.343668 10.156654 3.144544 20 6 0 2.093870 9.443094 4.035545 21 6 0 2.584516 7.821475 6.499730 22 6 0 2.229489 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084647 6.438177 12.147069 27 6 0 0.722362 6.908532 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744845 9.175776 12.537582 30 6 0 1.106557 8.695422 11.294145 31 6 0 0.175595 8.770776 14.882156 32 1 0 5.055360 8.089324 0.490445 33 1 0 4.634200 5.108361 3.353480 34 1 0 1.258251 6.267556 3.202148 35 1 0 -0.146298 9.934166 1.579247 36 1 0 2.592009 8.895556 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217830 5.374844 12.011997 39 1 0 0.573372 6.221110 14.214721 40 1 0 0.611232 10.235633 12.696379 41 1 0 1.258345 9.376609 10.470368 42 1 0 4.713461 8.545392 5.033823 43 1 0 5.020865 6.851121 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440429 4.153933 4.669822 7 N 6.484103 5.219799 3.475082 4.011206 4.631691 8 N 5.302516 5.311676 3.618894 2.865077 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630156 11.545486 11.681201 11.608718 11 C 7.235836 5.126931 4.674483 4.576511 5.108183 12 C 5.568779 5.288831 4.852253 3.001832 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777728 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417649 6.559730 4.407526 4.361105 24 C 2.557299 8.559281 6.029032 4.879373 4.869717 25 C 3.983313 9.786911 7.035961 6.335607 6.300966 26 C 4.663072 10.853553 8.384120 7.272155 7.203742 27 C 6.038597 12.030131 9.399862 8.609980 8.533376 28 C 6.743146 12.242448 9.258686 9.102422 9.042736 29 C 6.300894 11.314105 8.061830 8.380999 8.349515 30 C 4.997515 10.058782 6.859168 7.001857 6.986985 31 C 8.165207 13.551523 10.503883 10.525427 10.457908 32 H 8.268945 5.376995 5.227160 5.589708 6.057396 33 H 5.025479 5.672013 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059587 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189104 7.623824 5.177871 5.087102 38 H 4.369674 10.880056 8.761952 7.110181 7.027725 39 H 6.720190 12.879637 10.420691 9.387535 9.294446 40 H 7.134682 11.674699 8.199933 9.014104 8.994666 41 H 4.954286 9.394992 5.925353 6.578604 6.595306 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715695 3.435968 5.579972 12.900093 17 C 4.757620 4.279875 4.388759 6.621079 13.697092 18 C 5.457351 4.463562 4.867597 6.861509 13.678158 19 C 5.528345 4.018032 4.466450 6.153796 12.905073 20 C 4.937298 3.327855 3.468024 5.039965 12.100736 21 C 5.697698 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438724 3.704821 4.818496 27 C 12.585976 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174992 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119274 3.586220 5.785933 13.125073 35 H 6.247530 5.344450 5.863536 7.794848 14.368351 36 H 6.181734 4.673867 4.143965 2.545962 9.701688 37 H 9.186288 8.838224 7.655905 3.329687 7.685675 38 H 11.130236 10.506588 9.414456 4.059820 5.615680 39 H 13.390386 12.561766 11.559332 5.803116 3.480517 40 H 12.604765 11.152680 10.534826 4.841858 3.482036 41 H 10.143291 8.746358 8.095644 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612357 11.872698 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662941 4.679196 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739895 5.333788 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443659 10.009234 8.100968 7.267672 8.221862 27 C 12.702166 11.329648 9.336452 8.525510 9.416470 28 C 12.948793 11.758387 9.598532 8.809875 9.571105 29 C 11.978225 10.947591 8.687374 7.912677 8.567756 30 C 10.639298 9.577754 7.348180 6.542538 7.240137 31 C 14.318570 13.165935 10.970749 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790416 2.785412 2.174664 35 H 5.599365 6.359577 6.127692 5.422913 3.867443 36 H 5.843315 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429030 9.850328 8.137437 7.309233 8.353954 39 H 13.575326 12.117813 10.211578 9.408161 10.342643 40 H 12.356498 11.480361 9.142517 8.407966 8.942007 41 H 9.923312 9.026044 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495397 5.665596 6.082652 5.489164 4.282130 23 C 6.431171 7.629150 8.223984 7.788537 6.641300 24 C 6.545363 7.634423 7.998952 7.393603 6.290129 25 C 7.850296 8.852047 9.098701 8.430207 7.405380 26 C 8.961195 10.000721 10.341779 9.743696 8.708897 27 C 10.185883 11.163482 11.414935 10.771124 9.793499 28 C 10.427595 11.304056 11.386106 10.646315 9.752000 29 C 9.496608 10.307799 10.275080 9.463079 8.612547 30 C 8.173999 9.041149 9.075105 8.282959 7.363496 31 C 11.786417 12.615651 12.637370 11.876725 11.035433 32 H 4.728554 4.847656 5.040744 5.009467 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493293 9.166442 8.800770 7.666934 38 H 8.996767 10.104578 10.582898 10.075379 8.996771 39 H 11.060521 12.062810 12.374843 11.774153 10.784652 40 H 9.915994 10.629762 10.458103 9.580200 8.822493 41 H 7.515787 8.313513 8.234010 7.367730 6.489181 42 H 4.060752 5.004498 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241734 6.585044 7.952684 35 H 6.010986 7.081348 9.173814 8.918105 9.959505 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229458 5.430416 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518695 33 H 9.575747 10.926298 11.472351 10.771196 9.400289 34 H 8.948232 10.227472 10.608996 9.791407 8.449731 35 H 11.198930 12.228302 12.148238 11.020635 9.873367 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258747 9.408760 9.522630 8.511973 7.226610 43 H 7.750224 9.004298 9.370716 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994201 5.009013 3.572627 0.000000 35 H 13.357563 5.625494 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665106 7.289209 6.989738 10.101447 38 H 4.566884 12.443521 9.311955 8.855056 11.466932 39 H 2.665426 14.557960 11.648823 11.033947 13.189386 40 H 2.667060 13.165931 11.391354 10.310416 11.146988 41 H 4.582931 10.755152 8.959042 7.905267 9.018643 42 H 10.845861 4.578994 3.826620 4.525710 6.122095 43 H 10.746829 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104118 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424175 10.335933 8.854374 43 H 3.371640 6.048267 7.698198 9.818826 9.106248 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429033842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077123542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000049 -0.000027 0.000015 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3304 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001153 -0.000000230 -0.000000575 2 9 -0.000001778 0.000002790 0.000000643 3 9 0.000000909 -0.000000039 0.000000342 4 8 -0.000001558 0.000000055 -0.000000585 5 1 -0.000001736 0.000000689 -0.000000336 6 7 -0.000002475 -0.000000369 -0.000001168 7 7 -0.000000863 -0.000000594 -0.000000632 8 7 -0.000001312 -0.000000780 -0.000000901 9 7 0.000000650 -0.000000281 0.000000077 10 7 0.000003684 -0.000000761 0.000001063 11 6 -0.000001648 -0.000000370 -0.000000842 12 6 -0.000002121 -0.000000595 -0.000001067 13 6 -0.000000683 -0.000000924 -0.000000655 14 6 -0.000000719 -0.000000060 -0.000000264 15 6 -0.000000529 0.000000750 0.000000139 16 6 -0.000001271 0.000001444 0.000000168 17 6 -0.000001092 0.000002137 0.000000604 18 6 -0.000000231 0.000002118 0.000000952 19 6 0.000000477 0.000001342 0.000000886 20 6 0.000000315 0.000000813 0.000000458 21 6 0.000000034 -0.000000192 -0.000000126 22 6 -0.000000061 -0.000000199 -0.000000127 23 6 -0.000000549 -0.000000373 -0.000000394 24 6 0.000000348 -0.000000390 0.000000022 25 6 0.000001097 -0.000000447 0.000000200 26 6 0.000000859 -0.000000599 0.000000043 27 6 0.000001531 -0.000000659 0.000000273 28 6 0.000002440 -0.000000635 0.000000619 29 6 0.000002649 -0.000000480 0.000000814 30 6 0.000001993 -0.000000419 0.000000577 31 6 0.000003095 -0.000000686 0.000000905 32 1 -0.000001608 -0.000000239 -0.000000750 33 1 -0.000002611 -0.000000674 -0.000001336 34 1 -0.000001933 0.000001459 -0.000000047 35 1 -0.000000149 0.000002723 0.000001251 36 1 0.000000722 -0.000000181 0.000000192 37 1 -0.000000916 -0.000000431 -0.000000545 38 1 0.000000171 -0.000000656 -0.000000259 39 1 0.000001343 -0.000000782 0.000000150 40 1 0.000003363 -0.000000439 0.000001104 41 1 0.000002162 -0.000000298 0.000000699 42 1 0.000000029 -0.000001118 -0.000000534 43 1 -0.000000872 -0.000001420 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000018 Search for a local minimum. Step number 122 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 122 DE= 4.18D-11 DEPred=-5.37D-12 R=-7.80D+00 Trust test=-7.80D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00094 0.00349 0.00517 0.00619 0.00990 Eigenvalues --- 0.01176 0.01351 0.01530 0.01622 0.01840 Eigenvalues --- 0.01863 0.01877 0.01973 0.02085 0.02119 Eigenvalues --- 0.02124 0.02153 0.02183 0.02189 0.02222 Eigenvalues --- 0.02227 0.02230 0.02254 0.02259 0.02295 Eigenvalues --- 0.02316 0.02386 0.02482 0.02492 0.02507 Eigenvalues --- 0.02730 0.03756 0.04702 0.05100 0.05499 Eigenvalues --- 0.05571 0.06465 0.06572 0.07270 0.07362 Eigenvalues --- 0.07956 0.08383 0.09144 0.11887 0.12757 Eigenvalues --- 0.14369 0.15808 0.15879 0.15953 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16087 0.16102 Eigenvalues --- 0.16142 0.16766 0.20173 0.21619 0.22100 Eigenvalues --- 0.22829 0.23012 0.23229 0.23706 0.23826 Eigenvalues --- 0.24015 0.24392 0.24740 0.24913 0.25049 Eigenvalues --- 0.25187 0.25731 0.25889 0.26265 0.26896 Eigenvalues --- 0.28619 0.29476 0.33091 0.34157 0.34700 Eigenvalues --- 0.34902 0.35398 0.35532 0.35784 0.35869 Eigenvalues --- 0.35890 0.35938 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36858 0.38150 0.40931 Eigenvalues --- 0.41113 0.41445 0.42167 0.42643 0.42968 Eigenvalues --- 0.43858 0.45208 0.45610 0.46233 0.46534 Eigenvalues --- 0.46663 0.47216 0.47511 0.47857 0.49698 Eigenvalues --- 0.50301 0.52134 0.52465 0.52599 0.53510 Eigenvalues --- 0.53941 0.54786 0.55298 0.57049 0.57607 Eigenvalues --- 0.60864 0.67072 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.08109167D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.42078595D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23471 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00006 0.00006 -3.08823 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05443 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.997624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233335 5.344307 7.762073 2 9 0 -0.192796 7.364512 1.408819 3 9 0 2.988642 10.101255 4.849802 4 8 0 2.753300 5.899694 5.089460 5 1 0 1.810211 5.708274 5.017221 6 7 0 4.879504 6.223220 1.535623 7 7 0 4.822764 8.231660 2.565764 8 7 0 4.702744 7.230413 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929760 7.575332 1.428896 12 6 0 4.726989 6.045083 2.832380 13 6 0 4.435481 7.514589 4.850577 14 6 0 2.939400 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056953 2.292428 18 6 0 0.538594 9.448515 2.268183 19 6 0 1.343689 10.156667 3.144540 20 6 0 2.093882 9.443100 4.035543 21 6 0 2.584507 7.821474 6.499729 22 6 0 2.229476 7.105357 7.620682 23 6 0 1.796154 5.502946 9.373470 24 6 0 1.660163 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084708 6.438181 12.147085 27 6 0 0.722428 6.908536 13.395455 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744788 9.175769 12.537571 30 6 0 1.106495 8.695417 11.294132 31 6 0 0.175607 8.770773 14.882163 32 1 0 5.055382 8.089312 0.490454 33 1 0 4.634179 5.108349 3.353483 34 1 0 1.258244 6.267569 3.202137 35 1 0 -0.146270 9.934192 1.579235 36 1 0 2.592006 8.895554 6.618912 37 1 0 1.648495 4.628801 9.985846 38 1 0 1.217942 5.374853 12.012023 39 1 0 0.573489 6.221116 14.214751 40 1 0 0.611129 10.235622 12.696357 41 1 0 1.258235 9.376601 10.470344 42 1 0 4.713461 8.545378 5.033830 43 1 0 5.020852 6.851104 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801021 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200659 5.440432 4.153934 4.669823 7 N 6.484101 5.219800 3.475086 4.011207 4.631694 8 N 5.302513 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630177 11.545488 11.681202 11.608721 11 C 7.235835 5.126931 4.674486 4.576512 5.108186 12 C 5.568776 5.288828 4.852254 3.001832 3.659858 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609041 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417661 6.559729 4.407526 4.361108 24 C 2.557299 8.559293 6.029031 4.879373 4.869720 25 C 3.983313 9.786926 7.035961 6.335607 6.300969 26 C 4.663071 10.853592 8.384116 7.272155 7.203754 27 C 6.038596 12.030170 9.399860 8.609980 8.533388 28 C 6.743145 12.242466 9.258687 9.102423 9.042739 29 C 6.300893 11.314099 8.061835 8.380999 8.349510 30 C 4.997514 10.058772 6.859172 7.001856 6.986977 31 C 8.165206 13.551542 10.503885 10.525428 10.457911 32 H 8.268944 5.376997 5.227165 5.589710 6.057400 33 H 5.025474 5.672008 5.465883 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059594 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189116 7.623823 5.177872 5.087106 38 H 4.369672 10.880114 8.761944 7.110181 7.027746 39 H 6.720189 12.879691 10.420686 9.387536 9.294463 40 H 7.134681 11.674678 8.199942 9.014103 8.994655 41 H 4.954285 9.394958 5.925362 6.578603 6.595290 42 H 4.882744 6.213414 2.330155 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016733 0.000000 10 N 15.520259 14.280272 13.505514 7.582377 0.000000 11 C 1.357248 1.317073 2.077959 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258254 3.349950 2.454880 3.766018 11.340365 15 C 4.259473 3.190224 2.854673 4.636939 12.034582 16 C 4.138498 3.715696 3.435967 5.579978 12.900105 17 C 4.757619 4.279877 4.388758 6.621087 13.697109 18 C 5.457350 4.463564 4.867596 6.861517 13.678176 19 C 5.528346 4.018034 4.466450 6.153802 12.905087 20 C 4.937299 3.327858 3.468024 5.039969 12.100745 21 C 5.697698 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439891 9.438708 3.704820 4.818496 27 C 12.585966 11.655283 10.702907 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043951 2.586979 29 C 12.118427 10.814720 10.087311 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823652 4.818274 31 C 14.378692 13.174991 12.377795 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986572 4.119275 3.586219 5.785939 13.125085 35 H 6.247529 5.344451 5.863535 7.794857 14.368373 36 H 6.181734 4.673868 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685670 38 H 11.130217 10.506565 9.414428 4.059817 5.615680 39 H 13.390371 12.561748 11.559310 5.803115 3.480517 40 H 12.604776 11.152697 10.534841 4.841860 3.482035 41 H 10.143305 8.746379 8.095665 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000112 3.234047 2.078033 4.612351 11.872689 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552529 2.554301 1.394127 17 C 4.484911 4.662939 4.679196 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410251 3.854825 2.432271 20 C 4.280814 4.464008 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607864 23 C 8.788090 7.188155 5.609752 4.707550 5.824912 24 C 8.969159 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443649 10.009219 8.100948 7.267669 8.221875 27 C 12.702157 11.329634 9.336434 8.525508 9.416482 28 C 12.948792 11.758383 9.598526 8.809876 9.571112 29 C 11.978232 10.947596 8.687382 7.912679 8.567756 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495484 3.790415 2.785412 2.174664 35 H 5.599366 6.359575 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516597 5.651035 6.785040 38 H 11.429011 9.850303 8.137404 7.309227 8.353970 39 H 13.575311 12.117793 10.211552 9.408158 10.342659 40 H 12.356512 11.480373 9.142535 8.407970 8.942003 41 H 9.923328 9.026060 6.718910 5.936232 6.510569 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998962 7.393610 6.290133 25 C 7.850306 8.852059 9.098714 8.430216 7.405386 26 C 8.961219 10.000753 10.341810 9.743717 8.708908 27 C 10.185906 11.163514 11.414966 10.771146 9.793511 28 C 10.427606 11.304071 11.386122 10.646327 9.752007 29 C 9.496605 10.307795 10.275078 9.463079 8.612548 30 C 8.173993 9.041142 9.075099 8.282956 7.363496 31 C 11.786429 12.615667 12.637387 11.876738 11.035441 32 H 4.728557 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143751 6.065372 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901277 2.687327 37 H 7.287616 8.493303 9.166451 8.800776 7.666938 38 H 8.996801 10.104624 10.582941 10.075407 8.996785 39 H 11.060553 12.062853 12.374885 11.774181 10.784667 40 H 9.915982 10.629745 10.458088 9.580192 8.822491 41 H 7.515767 8.313485 8.233984 7.367713 6.489174 42 H 4.060751 5.004497 5.088613 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289577 6.667109 7.264846 8.713822 34 H 3.879137 4.600948 6.241743 6.585053 7.952694 35 H 6.010989 7.081354 9.173825 8.918117 9.959520 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868272 7.063596 43 H 2.812449 3.524692 5.229449 5.430407 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424553 13.664106 13.857841 12.841131 11.518704 33 H 9.575731 10.926283 11.472344 10.771199 9.400293 34 H 8.948258 10.227496 10.609007 9.791404 8.449725 35 H 11.198967 12.228340 12.148257 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258724 9.408739 9.522624 8.511985 7.226624 43 H 7.750193 9.004270 9.370707 8.570123 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994212 5.009014 3.572622 0.000000 35 H 13.357584 5.625496 7.020642 4.248599 0.000000 36 H 8.610219 6.654040 5.401520 4.512159 5.828831 37 H 6.580216 10.665106 7.289204 6.989747 10.101459 38 H 4.566885 12.443504 9.311929 8.855093 11.466985 39 H 2.665426 14.557948 11.648802 11.033980 13.189437 40 H 2.667060 13.165945 11.391363 10.310403 11.146969 41 H 4.582931 10.755168 8.959055 7.905245 9.018612 42 H 10.845855 4.578993 3.826620 4.525709 6.122093 43 H 10.746819 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313433 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018265 8.424136 10.335902 8.854398 43 H 3.371640 6.048260 7.698148 9.818786 9.106272 41 42 43 41 H 0.000000 42 H 6.495013 0.000000 43 H 6.738162 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426682086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074771810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000053 0.000029 -0.000016 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1956. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3202 1107. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1956. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3171 986. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001146 -0.000000282 -0.000000519 2 9 -0.000001783 0.000002780 0.000000649 3 9 0.000000987 0.000000018 0.000000395 4 8 -0.000001640 0.000000046 -0.000000600 5 1 -0.000001708 0.000000667 -0.000000349 6 7 -0.000002429 -0.000000387 -0.000001144 7 7 -0.000000933 -0.000000635 -0.000000658 8 7 -0.000001225 -0.000000737 -0.000000812 9 7 0.000000632 -0.000000307 0.000000095 10 7 0.000003670 -0.000000754 0.000001076 11 6 -0.000001637 -0.000000362 -0.000000850 12 6 -0.000002213 -0.000000587 -0.000001161 13 6 -0.000000674 -0.000000917 -0.000000699 14 6 -0.000000677 0.000000026 -0.000000332 15 6 -0.000000503 0.000000656 0.000000183 16 6 -0.000001224 0.000001469 0.000000223 17 6 -0.000001114 0.000002098 0.000000564 18 6 -0.000000237 0.000002118 0.000000935 19 6 0.000000467 0.000001508 0.000000867 20 6 0.000000227 0.000000673 0.000000435 21 6 0.000000002 -0.000000169 -0.000000044 22 6 -0.000000103 -0.000000183 -0.000000097 23 6 -0.000000527 -0.000000347 -0.000000449 24 6 0.000000411 -0.000000371 -0.000000026 25 6 0.000001070 -0.000000462 0.000000198 26 6 0.000000860 -0.000000606 0.000000010 27 6 0.000001497 -0.000000678 0.000000288 28 6 0.000002426 -0.000000616 0.000000664 29 6 0.000002680 -0.000000461 0.000000808 30 6 0.000002008 -0.000000422 0.000000572 31 6 0.000003123 -0.000000709 0.000000868 32 1 -0.000001612 -0.000000240 -0.000000745 33 1 -0.000002598 -0.000000662 -0.000001331 34 1 -0.000001921 0.000001454 -0.000000027 35 1 -0.000000145 0.000002706 0.000001262 36 1 0.000000711 -0.000000202 0.000000182 37 1 -0.000000910 -0.000000423 -0.000000579 38 1 0.000000139 -0.000000639 -0.000000244 39 1 0.000001332 -0.000000779 0.000000138 40 1 0.000003376 -0.000000439 0.000001105 41 1 0.000002181 -0.000000299 0.000000708 42 1 0.000000045 -0.000001126 -0.000000535 43 1 -0.000000885 -0.000001417 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000019 Search for a local minimum. Step number 123 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 123 DE= -1.41D-11 DEPred=-7.00D-12 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-7.24714750D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 -0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 -0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 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2.04278 A45 2.01414 -0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 -0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 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0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 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-0.00007 -0.00007 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00006 -0.00006 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000040 0.000004 NO Predicted change in Energy=-8.470322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233361 5.344308 7.762077 2 9 0 -0.192806 7.364482 1.408836 3 9 0 2.988629 10.101257 4.849797 4 8 0 2.753321 5.899695 5.089463 5 1 0 1.810233 5.708267 5.017227 6 7 0 4.879506 6.223233 1.535617 7 7 0 4.822750 8.231674 2.565755 8 7 0 4.702747 7.230427 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129077 9.168659 15.927181 11 6 0 4.929746 7.575345 1.428888 12 6 0 4.726999 6.045097 2.832375 13 6 0 4.435487 7.514603 4.850571 14 6 0 2.939410 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144994 16 6 0 1.276532 7.346190 3.234062 17 6 0 0.555188 8.056931 2.292440 18 6 0 0.538572 9.448492 2.268193 19 6 0 1.343666 10.156653 3.144544 20 6 0 2.093869 9.443093 4.035545 21 6 0 2.584517 7.821476 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796174 5.502946 9.373473 24 6 0 1.660172 6.848507 9.749191 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084640 6.438176 12.147067 27 6 0 0.722354 6.908532 13.395435 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744852 9.175776 12.537583 30 6 0 1.106564 8.695422 11.294147 31 6 0 0.175593 8.770776 14.882156 32 1 0 5.055358 8.089325 0.490444 33 1 0 4.634202 5.108362 3.353481 34 1 0 1.258252 6.267555 3.202149 35 1 0 -0.146300 9.934163 1.579247 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648525 4.628800 9.985849 38 1 0 1.217817 5.374842 12.011994 39 1 0 0.573358 6.221108 14.214717 40 1 0 0.611245 10.235634 12.696382 41 1 0 1.258358 9.376610 10.470371 42 1 0 4.713461 8.545394 5.033822 43 1 0 5.020866 6.851124 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631691 8 N 5.302516 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630155 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568779 5.288831 4.852253 3.001832 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809964 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559280 6.029033 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853548 8.384121 7.272154 7.203740 27 C 6.038598 12.030127 9.399863 8.609980 8.533375 28 C 6.743147 12.242446 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061830 8.380999 8.349516 30 C 4.997515 10.058784 6.859167 7.001857 6.986986 31 C 8.165207 13.551521 10.503883 10.525427 10.457908 32 H 8.268944 5.376994 5.227160 5.589708 6.057396 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977876 35 H 8.059587 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189103 7.623824 5.177871 5.087101 38 H 4.369674 10.880049 8.761953 7.110181 7.027723 39 H 6.720190 12.879631 10.420691 9.387535 9.294444 40 H 7.134682 11.674703 8.199933 9.014104 8.994667 41 H 4.954286 9.394996 5.925352 6.578604 6.595308 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940323 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670153 12.093900 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034573 16 C 4.138499 3.715694 3.435968 5.579971 12.900092 17 C 4.757620 4.279874 4.388759 6.621078 13.697091 18 C 5.457350 4.463561 4.867596 6.861509 13.678158 19 C 5.528345 4.018031 4.466450 6.153796 12.905073 20 C 4.937298 3.327854 3.468024 5.039965 12.100736 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752104 24 C 8.844086 7.969743 6.992069 1.332971 6.837549 25 C 10.264089 9.270739 8.353274 2.431061 5.370234 26 C 11.271649 10.439906 9.438726 3.704821 4.818496 27 C 12.585977 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118421 10.814710 10.087302 4.204670 3.500453 30 C 10.750614 9.497891 8.738872 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119273 3.586220 5.785932 13.125072 35 H 6.247530 5.344448 5.863535 7.794848 14.368350 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685676 38 H 11.130238 10.506591 9.414459 4.059820 5.615679 39 H 13.390388 12.561769 11.559334 5.803117 3.480517 40 H 12.604764 11.152678 10.534824 4.841857 3.482036 41 H 10.143290 8.746356 8.095642 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937499 43 H 4.000112 3.234048 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564749 2.556191 3.607861 23 C 8.788092 7.188159 5.609758 4.707550 5.824908 24 C 8.969161 7.608760 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443661 10.009235 8.100970 7.267672 8.221861 27 C 12.702167 11.329649 9.336454 8.525510 9.416468 28 C 12.948794 11.758387 9.598532 8.809875 9.571105 29 C 11.978224 10.947590 8.687373 7.912676 8.567756 30 C 10.639297 9.577753 7.348179 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429032 9.850330 8.137441 7.309234 8.353952 39 H 13.575328 12.117815 10.211581 9.408161 10.342641 40 H 12.356497 11.480360 9.142515 8.407965 8.942008 41 H 9.923310 9.026043 6.718882 5.936226 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665596 6.082652 5.489164 4.282130 23 C 6.431170 7.629150 8.223984 7.788538 6.641300 24 C 6.545362 7.634423 7.998952 7.393603 6.290129 25 C 7.850296 8.852046 9.098701 8.430207 7.405380 26 C 8.961192 10.000718 10.341777 9.743695 8.708896 27 C 10.185880 11.163479 11.414933 10.771123 9.793498 28 C 10.427594 11.304055 11.386106 10.646315 9.751999 29 C 9.496608 10.307801 10.275082 9.463080 8.612547 30 C 8.174000 9.041151 9.075107 8.282961 7.363497 31 C 11.786416 12.615650 12.637370 11.876724 11.035433 32 H 4.728554 4.847655 5.040743 5.009466 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166442 8.800770 7.666934 38 H 8.996763 10.104573 10.582894 10.075377 8.996770 39 H 11.060517 12.062805 12.374840 11.774151 10.784651 40 H 9.915996 10.629765 10.458106 9.580202 8.822494 41 H 7.515790 8.313517 8.234014 7.367733 6.489183 42 H 4.060752 5.004498 5.088614 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092598 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632611 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010987 7.081348 9.173814 8.918105 9.959505 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049763 5.868279 7.063603 43 H 2.812450 3.524697 5.229459 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424563 13.664114 13.857841 12.841122 11.518695 33 H 9.575749 10.926299 11.472351 10.771195 9.400288 34 H 8.948229 10.227469 10.608995 9.791408 8.449732 35 H 11.198927 12.228300 12.148237 11.020637 9.873369 36 H 6.234691 7.305145 7.293880 6.206544 4.909625 37 H 2.874486 4.204789 5.250177 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258750 9.408763 9.522631 8.511972 7.226609 43 H 7.750227 9.004301 9.370717 8.570111 7.244688 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994200 5.009012 3.572628 0.000000 35 H 13.357562 5.625492 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401522 4.512157 5.828830 37 H 6.580222 10.665105 7.289208 6.989737 10.101447 38 H 4.566884 12.443522 9.311957 8.855051 11.466927 39 H 2.665426 14.557961 11.648825 11.033943 13.189382 40 H 2.667060 13.165930 11.391352 10.310418 11.146992 41 H 4.582931 10.755151 8.959040 7.905269 9.018649 42 H 10.845862 4.578994 3.826620 4.525710 6.122094 43 H 10.746829 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104117 4.788392 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424180 10.335937 8.854372 43 H 3.371640 6.048267 7.698204 9.818830 9.106245 41 42 43 41 H 0.000000 42 H 6.494976 0.000000 43 H 6.738124 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429208467 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077298161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000060 -0.000033 0.000018 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3202 1107. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001160 -0.000000191 -0.000000589 2 9 -0.000001779 0.000002786 0.000000629 3 9 0.000000870 -0.000000077 0.000000314 4 8 -0.000001519 0.000000066 -0.000000579 5 1 -0.000001755 0.000000694 -0.000000331 6 7 -0.000002486 -0.000000351 -0.000001202 7 7 -0.000000826 -0.000000579 -0.000000620 8 7 -0.000001340 -0.000000802 -0.000000956 9 7 0.000000657 -0.000000257 0.000000070 10 7 0.000003694 -0.000000765 0.000001051 11 6 -0.000001666 -0.000000378 -0.000000841 12 6 -0.000002086 -0.000000589 -0.000000996 13 6 -0.000000704 -0.000000916 -0.000000631 14 6 -0.000000760 -0.000000099 -0.000000226 15 6 -0.000000524 0.000000768 0.000000142 16 6 -0.000001277 0.000001433 0.000000151 17 6 -0.000001083 0.000002169 0.000000627 18 6 -0.000000240 0.000002090 0.000000950 19 6 0.000000462 0.000001327 0.000000876 20 6 0.000000385 0.000000853 0.000000502 21 6 0.000000058 -0.000000187 -0.000000192 22 6 -0.000000053 -0.000000247 -0.000000125 23 6 -0.000000540 -0.000000393 -0.000000396 24 6 0.000000327 -0.000000393 0.000000057 25 6 0.000001102 -0.000000427 0.000000187 26 6 0.000000855 -0.000000597 0.000000059 27 6 0.000001535 -0.000000640 0.000000266 28 6 0.000002453 -0.000000650 0.000000594 29 6 0.000002643 -0.000000491 0.000000829 30 6 0.000001991 -0.000000427 0.000000572 31 6 0.000003076 -0.000000676 0.000000928 32 1 -0.000001606 -0.000000240 -0.000000755 33 1 -0.000002615 -0.000000683 -0.000001336 34 1 -0.000001945 0.000001458 -0.000000060 35 1 -0.000000155 0.000002734 0.000001247 36 1 0.000000724 -0.000000170 0.000000203 37 1 -0.000000919 -0.000000437 -0.000000538 38 1 0.000000175 -0.000000662 -0.000000263 39 1 0.000001345 -0.000000786 0.000000155 40 1 0.000003361 -0.000000436 0.000001104 41 1 0.000002159 -0.000000294 0.000000698 42 1 0.000000029 -0.000001111 -0.000000531 43 1 -0.000000862 -0.000001426 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000027 Search for a local minimum. Step number 124 out of a maximum of 236 All quantities 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= 6.82D-12 DEPred=-8.47D-12 R=-8.05D-01 Trust test=-8.05D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.14205339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10583 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D79 -3.08829 0.00000 0.00000 0.00008 0.00008 -3.08822 D80 0.05436 0.00000 0.00000 0.00007 0.00007 0.05444 D81 0.06363 0.00000 0.00000 0.00008 0.00008 0.06371 D82 -3.07690 0.00000 0.00000 0.00008 0.00008 -3.07682 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13496 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.206938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233330 5.344307 7.762072 2 9 0 -0.192794 7.364517 1.408814 3 9 0 2.988644 10.101254 4.849803 4 8 0 2.753296 5.899694 5.089458 5 1 0 1.810206 5.708275 5.017220 6 7 0 4.879506 6.223218 1.535625 7 7 0 4.822768 8.231657 2.565766 8 7 0 4.702744 7.230410 3.465417 9 7 0 1.899190 7.717134 8.766761 10 7 0 -0.129052 9.168655 15.927191 11 6 0 4.929765 7.575330 1.428898 12 6 0 4.726987 6.045081 2.832381 13 6 0 4.435478 7.514586 4.850579 14 6 0 2.939397 7.292767 5.172214 15 6 0 2.056325 8.057336 4.144988 16 6 0 1.276532 7.346208 3.234050 17 6 0 0.555201 8.056957 2.292424 18 6 0 0.538597 9.448519 2.268181 19 6 0 1.343692 10.156669 3.144539 20 6 0 2.093883 9.443101 4.035543 21 6 0 2.584504 7.821474 6.499728 22 6 0 2.229473 7.105357 7.620682 23 6 0 1.796150 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279215 7.323971 11.084327 26 6 0 1.084721 6.438182 12.147088 27 6 0 0.722443 6.908536 13.395459 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744776 9.175768 12.537568 30 6 0 1.106483 8.695416 11.294129 31 6 0 0.175611 8.770772 14.882164 32 1 0 5.055391 8.089309 0.490456 33 1 0 4.634173 5.108346 3.353484 34 1 0 1.258242 6.267572 3.202134 35 1 0 -0.146266 9.934198 1.579232 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648490 4.628802 9.985845 38 1 0 1.217965 5.374855 12.012029 39 1 0 0.573514 6.221118 14.214757 40 1 0 0.611108 10.235620 12.696353 41 1 0 1.258212 9.376599 10.470338 42 1 0 4.713460 8.545375 5.033832 43 1 0 5.020848 6.851101 5.483623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094449 0.000000 3 F 5.628530 5.426940 0.000000 4 O 2.778791 4.936831 4.214965 0.000000 5 H 2.801021 4.446993 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631697 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657684 4.713120 4.189885 4.254702 10 N 9.320711 14.630183 11.545488 11.681202 11.608722 11 C 7.235835 5.126934 4.674488 4.576513 5.108189 12 C 5.568775 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524948 3.609042 2.354482 2.456260 2.517827 16 C 5.042425 2.343233 3.623847 2.777728 2.479381 17 C 6.331795 1.348976 4.079336 4.160385 3.809968 18 C 7.063958 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843058 2.389684 2.694991 22 C 1.766720 6.672469 4.150845 2.852210 2.984231 23 C 1.677169 8.417665 6.559729 4.407526 4.361109 24 C 2.557299 8.559297 6.029031 4.879373 4.869720 25 C 3.983313 9.786931 7.035960 6.335608 6.300969 26 C 4.663071 10.853602 8.384115 7.272155 7.203757 27 C 6.038596 12.030180 9.399859 8.609981 8.533390 28 C 6.743145 12.242471 9.258687 9.102423 9.042740 29 C 6.300893 11.314099 8.061836 8.380999 8.349508 30 C 4.997514 10.058771 6.859173 7.001856 6.986976 31 C 8.165206 13.551548 10.503885 10.525428 10.457912 32 H 8.268945 5.377002 5.227166 5.589712 6.057403 33 H 5.025472 5.672006 5.465882 2.679093 3.332074 34 H 4.753551 2.554367 4.517325 2.435675 1.977882 35 H 8.059595 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189120 7.623823 5.177872 5.087106 38 H 4.369672 10.880127 8.761943 7.110181 7.027750 39 H 6.720189 12.879704 10.420685 9.387536 9.294466 40 H 7.134681 11.674675 8.199943 9.014103 8.994652 41 H 4.954285 9.394952 5.925364 6.578603 6.595286 42 H 4.882742 6.213414 2.330154 3.293170 4.059347 43 H 3.902821 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520258 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093892 14 C 4.258255 3.349951 2.454880 3.766017 11.340365 15 C 4.259474 3.190226 2.854673 4.636940 12.034584 16 C 4.138499 3.715699 3.435966 5.579981 12.900109 17 C 4.757621 4.279879 4.388758 6.621089 13.697114 18 C 5.457352 4.463568 4.867597 6.861519 13.678181 19 C 5.528347 4.018037 4.466451 6.153802 12.905089 20 C 4.937300 3.327860 3.468025 5.039970 12.100746 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453265 7.934173 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270735 8.353268 2.431061 5.370234 26 C 11.271635 10.439889 9.438703 3.704820 4.818496 27 C 12.585964 11.655280 10.702903 4.843904 3.498978 28 C 12.976308 11.827159 10.997160 5.043951 2.586979 29 C 12.118428 10.814721 10.087311 4.204673 3.500453 30 C 10.750622 9.497904 8.738883 2.823652 4.818274 31 C 14.378691 13.174990 12.377793 6.440422 1.158970 32 H 2.146068 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602232 14.045373 34 H 3.986573 4.119276 3.586219 5.785941 13.125088 35 H 6.247532 5.344455 5.863536 7.794859 14.368378 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838222 7.655901 3.329687 7.685669 38 H 11.130213 10.506560 9.414422 4.059816 5.615681 39 H 13.390368 12.561744 11.559305 5.803115 3.480518 40 H 12.604778 11.152700 10.534844 4.841861 3.482035 41 H 10.143307 8.746383 8.095668 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747721 11.937490 43 H 4.000113 3.234046 2.078033 4.612349 11.872685 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197970 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081321 3.709435 3.552529 2.554301 1.394127 17 C 4.484914 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739901 5.333787 4.410251 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771310 5.503597 3.564744 2.556191 3.607865 23 C 8.788090 7.188154 5.609750 4.707550 5.824914 24 C 8.969159 7.608755 5.669430 4.773103 5.746763 25 C 10.325550 9.034229 6.989846 6.140868 7.021122 26 C 11.443647 10.009215 8.100942 7.267669 8.221878 27 C 12.702155 11.329631 9.336429 8.525508 9.416485 28 C 12.948792 11.758381 9.598524 8.809875 9.571114 29 C 11.978234 10.947596 8.687383 7.912680 8.567757 30 C 10.639307 9.577761 7.348191 6.542541 7.240136 31 C 14.318569 13.165929 10.970742 10.203242 10.923966 32 H 1.077326 3.125913 4.441313 5.199111 4.727687 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516595 5.651035 6.785042 38 H 11.429007 9.850298 8.137396 7.309226 8.353974 39 H 13.575308 12.117789 10.211546 9.408157 10.342663 40 H 12.356515 11.480375 9.142538 8.407971 8.942003 41 H 9.923332 9.026062 6.718915 5.936233 6.510568 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495403 5.665603 6.082658 5.489168 4.282132 23 C 6.431182 7.629163 8.223996 7.788545 6.641305 24 C 6.545374 7.634437 7.998965 7.393611 6.290134 25 C 7.850309 8.852063 9.098717 8.430218 7.405387 26 C 8.961225 10.000761 10.341817 9.743721 8.708910 27 C 10.185912 11.163521 11.414973 10.771150 9.793513 28 C 10.427609 11.304075 11.386125 10.646330 9.752009 29 C 9.496606 10.307796 10.275077 9.463079 8.612549 30 C 8.173993 9.041141 9.075098 8.282955 7.363496 31 C 11.786432 12.615671 12.637391 11.876740 11.035443 32 H 4.728560 4.847664 5.040752 5.009475 4.813617 33 H 4.036835 5.143750 6.065371 6.029634 5.070342 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287619 8.493306 9.166453 8.800778 7.666939 38 H 8.996810 10.104635 10.582951 10.075412 8.996788 39 H 11.060560 12.062863 12.374894 11.774186 10.784670 40 H 9.915981 10.629742 10.458085 9.580191 8.822491 41 H 7.515764 8.313480 8.233978 7.367710 6.489173 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632607 5.289575 6.667106 7.264843 8.713820 34 H 3.879137 4.600950 6.241745 6.585056 7.952697 35 H 6.010989 7.081355 9.173827 8.918119 9.959524 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856085 5.044668 4.638504 3.393213 40 H 6.936898 6.179004 5.902887 4.610728 3.394510 41 H 4.465783 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864665 6.049754 5.868270 7.063593 43 H 2.812448 3.524690 5.229446 5.430404 6.752134 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424552 13.664104 13.857842 12.841133 11.518706 33 H 9.575726 10.926279 11.472342 10.771199 9.400293 34 H 8.948264 10.227502 10.609010 9.791404 8.449725 35 H 11.198975 12.228348 12.148261 11.020631 9.873358 36 H 6.234686 7.305141 7.293881 6.206551 4.909633 37 H 2.874485 4.204785 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864546 3.385280 2.139483 1.079659 42 H 8.258718 9.408733 9.522622 8.511986 7.226626 43 H 7.750185 9.004262 9.370703 8.570123 7.244704 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994216 5.009017 3.572620 0.000000 35 H 13.357588 5.625502 7.020641 4.248600 0.000000 36 H 8.610219 6.654041 5.401519 4.512159 5.828831 37 H 6.580215 10.665106 7.289202 6.989750 10.101461 38 H 4.566885 12.443501 9.311922 8.855101 11.466995 39 H 2.665426 14.557946 11.648796 11.033988 13.189448 40 H 2.667060 13.165948 11.391364 10.310402 11.146966 41 H 4.582931 10.755172 8.959057 7.905242 9.018605 42 H 10.845853 4.578993 3.826621 4.525708 6.122093 43 H 10.746816 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585516 2.201674 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531081 6.313432 4.946071 4.292225 0.000000 41 H 4.104131 4.788385 4.288635 4.944345 2.472205 42 H 2.671269 7.018263 8.424127 10.335894 8.854402 43 H 3.371640 6.048258 7.698137 9.818776 9.106275 41 42 43 41 H 0.000000 42 H 6.495019 0.000000 43 H 6.738168 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425458409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073548165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000071 0.000039 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3304 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3287 1769. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001106 -0.000000320 -0.000000532 2 9 -0.000001789 0.000002791 0.000000677 3 9 0.000001020 0.000000063 0.000000415 4 8 -0.000001674 0.000000083 -0.000000592 5 1 -0.000001701 0.000000656 -0.000000370 6 7 -0.000002414 -0.000000420 -0.000001070 7 7 -0.000000989 -0.000000615 -0.000000665 8 7 -0.000001151 -0.000000667 -0.000000716 9 7 0.000000608 -0.000000321 0.000000163 10 7 0.000003653 -0.000000757 0.000001082 11 6 -0.000001626 -0.000000399 -0.000000817 12 6 -0.000002279 -0.000000618 -0.000001311 13 6 -0.000000609 -0.000000900 -0.000000775 14 6 -0.000000637 -0.000000018 -0.000000394 15 6 -0.000000551 0.000000696 0.000000149 16 6 -0.000001218 0.000001442 0.000000270 17 6 -0.000001102 0.000002040 0.000000555 18 6 -0.000000235 0.000002170 0.000000918 19 6 0.000000466 0.000001531 0.000000854 20 6 0.000000177 0.000000601 0.000000431 21 6 -0.000000021 -0.000000130 0.000000075 22 6 -0.000000126 -0.000000170 -0.000000152 23 6 -0.000000572 -0.000000335 -0.000000392 24 6 0.000000465 -0.000000353 -0.000000130 25 6 0.000001064 -0.000000504 0.000000217 26 6 0.000000855 -0.000000596 0.000000021 27 6 0.000001502 -0.000000731 0.000000263 28 6 0.000002401 -0.000000581 0.000000704 29 6 0.000002693 -0.000000463 0.000000773 30 6 0.000002003 -0.000000385 0.000000595 31 6 0.000003156 -0.000000710 0.000000851 32 1 -0.000001614 -0.000000237 -0.000000731 33 1 -0.000002580 -0.000000654 -0.000001341 34 1 -0.000001905 0.000001455 -0.000000035 35 1 -0.000000128 0.000002700 0.000001269 36 1 0.000000720 -0.000000225 0.000000169 37 1 -0.000000904 -0.000000409 -0.000000590 38 1 0.000000132 -0.000000629 -0.000000238 39 1 0.000001329 -0.000000776 0.000000137 40 1 0.000003378 -0.000000438 0.000001106 41 1 0.000002185 -0.000000307 0.000000710 42 1 0.000000033 -0.000001141 -0.000000532 43 1 -0.000000909 -0.000001421 -0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000032 Search for a local minimum. Step number 125 out of a maximum of 236 All quantities 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= -1.18D-11 DEPred=-1.21D-11 R= 9.80D-01 Trust test= 9.80D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.57992103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46123 0.53877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 0.00000 3.16939 R3 2.54920 -0.00000 -0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 -0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 -0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 -0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 -0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 -0.00000 0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 -0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 0.00000 2.19014 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 -0.00000 0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 -0.00000 0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 0.00000 -0.00000 0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 -0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 -0.00000 0.00000 -0.00000 2.05240 R30 2.58130 0.00000 -0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 0.00000 2.60166 R32 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 0.00000 2.65249 R34 2.03612 -0.00000 -0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 0.00000 2.77332 R36 2.64015 -0.00000 -0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 0.00000 2.64205 R38 2.61227 0.00000 -0.00000 0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 -0.00000 0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 -0.00000 0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 -0.00000 0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 -0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 -0.00000 0.00000 1.90694 A3 1.78885 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 -0.00000 -0.00000 -0.00000 -0.00036 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 0.000026 0.000004 NO Predicted change in Energy=-1.171357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192801 7.364498 1.408826 3 9 0 2.988636 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230420 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129066 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045090 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939404 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346198 3.234057 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538583 9.448505 2.268188 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722395 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744817 9.175772 12.537577 30 6 0 1.106527 8.695419 11.294139 31 6 0 0.175601 8.770774 14.882160 32 1 0 5.055373 8.089318 0.490449 33 1 0 4.634189 5.108355 3.353482 34 1 0 1.258248 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217885 5.374848 12.012010 39 1 0 0.573430 6.221113 14.214736 40 1 0 0.611182 10.235628 12.696368 41 1 0 1.258291 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801019 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475084 4.011206 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331790 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672464 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361106 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786919 7.035961 6.335607 6.300967 26 C 4.663072 10.853573 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102423 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551533 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753546 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880085 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420689 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279876 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678168 19 C 5.528346 4.018034 4.466450 6.153799 12.905080 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438716 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125079 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181734 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506577 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559321 5.803116 3.480517 40 H 12.604770 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872693 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564747 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824910 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989851 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702162 11.329641 9.336443 8.525509 9.416476 28 C 12.948793 11.758385 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970747 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199109 4.727683 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516599 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575319 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223989 7.788541 6.641303 24 C 6.545367 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405383 26 C 8.961207 10.000738 10.341795 9.743707 8.708903 27 C 10.185895 11.163499 11.414951 10.771135 9.793505 28 C 10.427601 11.304064 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786423 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666936 38 H 8.996784 10.104601 10.582920 10.075393 8.996778 39 H 11.060537 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502948 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667111 7.264848 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952689 35 H 6.010988 7.081351 9.173820 8.918111 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868275 7.063599 43 H 2.812449 3.524694 5.229453 5.430411 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948245 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228322 12.148248 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750208 9.004283 9.370711 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357574 5.625497 7.020644 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289206 6.989742 10.101454 38 H 4.566884 12.443513 9.311941 8.855074 11.466959 39 H 2.665426 14.557954 11.648812 11.033963 13.189412 40 H 2.667060 13.165938 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845858 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313437 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698173 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427505543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075595265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000038 -0.000021 0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2141 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000247 -0.000000574 2 9 -0.000001785 0.000002789 0.000000650 3 9 0.000000912 -0.000000036 0.000000336 4 8 -0.000001591 0.000000073 -0.000000585 5 1 -0.000001727 0.000000680 -0.000000348 6 7 -0.000002452 -0.000000385 -0.000001146 7 7 -0.000000900 -0.000000593 -0.000000643 8 7 -0.000001251 -0.000000742 -0.000000846 9 7 0.000000638 -0.000000283 0.000000108 10 7 0.000003673 -0.000000756 0.000001080 11 6 -0.000001648 -0.000000383 -0.000000830 12 6 -0.000002177 -0.000000605 -0.000001135 13 6 -0.000000662 -0.000000908 -0.000000692 14 6 -0.000000702 -0.000000077 -0.000000297 15 6 -0.000000542 0.000000773 0.000000136 16 6 -0.000001258 0.000001436 0.000000198 17 6 -0.000001091 0.000002104 0.000000595 18 6 -0.000000234 0.000002131 0.000000936 19 6 0.000000484 0.000001384 0.000000890 20 6 0.000000309 0.000000771 0.000000484 21 6 0.000000021 -0.000000160 -0.000000066 22 6 -0.000000084 -0.000000210 -0.000000146 23 6 -0.000000558 -0.000000365 -0.000000387 24 6 0.000000388 -0.000000378 -0.000000018 25 6 0.000001086 -0.000000462 0.000000198 26 6 0.000000856 -0.000000595 0.000000051 27 6 0.000001521 -0.000000655 0.000000273 28 6 0.000002425 -0.000000611 0.000000656 29 6 0.000002657 -0.000000495 0.000000823 30 6 0.000001988 -0.000000403 0.000000592 31 6 0.000003127 -0.000000713 0.000000837 32 1 -0.000001609 -0.000000239 -0.000000744 33 1 -0.000002600 -0.000000669 -0.000001339 34 1 -0.000001926 0.000001452 -0.000000049 35 1 -0.000000147 0.000002721 0.000001252 36 1 0.000000722 -0.000000194 0.000000187 37 1 -0.000000913 -0.000000429 -0.000000559 38 1 0.000000160 -0.000000650 -0.000000252 39 1 0.000001343 -0.000000781 0.000000142 40 1 0.000003366 -0.000000443 0.000001100 41 1 0.000002168 -0.000000299 0.000000699 42 1 0.000000030 -0.000001124 -0.000000532 43 1 -0.000000884 -0.000001423 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000008 Search for a local minimum. Step number 126 out of a maximum of 236 All quantities 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= 3.64D-12 DEPred=-1.17D-11 R=-3.11D-01 Trust test=-3.11D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.38955441D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 -0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 0.00000 0.00000 0.00000 0.00000 3.03192 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02626 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08826 0.00000 0.00000 0.00003 0.00003 -3.08823 D80 0.05440 0.00000 0.00000 0.00003 0.00003 0.05443 D81 0.06367 0.00000 0.00000 0.00003 0.00003 0.06370 D82 -3.07686 0.00000 0.00000 0.00003 0.00003 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000018 0.000004 NO Predicted change in Energy=-1.710056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233336 5.344307 7.762073 2 9 0 -0.192796 7.364512 1.408818 3 9 0 2.988642 10.101255 4.849802 4 8 0 2.753300 5.899694 5.089459 5 1 0 1.810211 5.708274 5.017221 6 7 0 4.879505 6.223220 1.535624 7 7 0 4.822765 8.231659 2.565764 8 7 0 4.702744 7.230413 3.465415 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129057 9.168655 15.927189 11 6 0 4.929761 7.575332 1.428896 12 6 0 4.726989 6.045083 2.832380 13 6 0 4.435480 7.514589 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056953 2.292427 18 6 0 0.538593 9.448515 2.268183 19 6 0 1.343689 10.156667 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229476 7.105357 7.620682 23 6 0 1.796154 5.502946 9.373470 24 6 0 1.660163 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084708 6.438181 12.147085 27 6 0 0.722428 6.908536 13.395455 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744788 9.175769 12.537571 30 6 0 1.106496 8.695417 11.294132 31 6 0 0.175607 8.770773 14.882163 32 1 0 5.055384 8.089311 0.490454 33 1 0 4.634177 5.108349 3.353484 34 1 0 1.258244 6.267569 3.202137 35 1 0 -0.146271 9.934193 1.579234 36 1 0 2.592005 8.895554 6.618912 37 1 0 1.648497 4.628801 9.985846 38 1 0 1.217942 5.374853 12.012023 39 1 0 0.573489 6.221116 14.214751 40 1 0 0.611130 10.235622 12.696357 41 1 0 1.258235 9.376601 10.470344 42 1 0 4.713461 8.545378 5.033830 43 1 0 5.020851 6.851105 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669824 7 N 6.484101 5.219801 3.475086 4.011207 4.631695 8 N 5.302512 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630177 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576512 5.108187 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029031 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300968 26 C 4.663071 10.853593 8.384116 7.272155 7.203754 27 C 6.038596 12.030171 9.399860 8.609980 8.533387 28 C 6.743145 12.242466 9.258687 9.102423 9.042739 29 C 6.300893 11.314100 8.061835 8.380999 8.349509 30 C 4.997514 10.058772 6.859172 7.001856 6.986977 31 C 8.165206 13.551542 10.503885 10.525428 10.457911 32 H 8.268945 5.376999 5.227165 5.589711 6.057401 33 H 5.025473 5.672008 5.465882 2.679093 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059594 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623823 5.177872 5.087105 38 H 4.369673 10.880114 8.761945 7.110181 7.027746 39 H 6.720189 12.879692 10.420686 9.387536 9.294463 40 H 7.134681 11.674678 8.199942 9.014103 8.994654 41 H 4.954285 9.394958 5.925362 6.578603 6.595289 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715697 3.435967 5.579979 12.900106 17 C 4.757620 4.279878 4.388758 6.621087 13.697110 18 C 5.457351 4.463566 4.867596 6.861517 13.678177 19 C 5.528347 4.018035 4.466450 6.153802 12.905087 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439892 9.438707 3.704820 4.818496 27 C 12.585966 11.655283 10.702906 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119275 3.586219 5.785939 13.125085 35 H 6.247531 5.344453 5.863535 7.794857 14.368373 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838223 7.655901 3.329687 7.685670 38 H 11.130217 10.506565 9.414428 4.059817 5.615680 39 H 13.390371 12.561748 11.559310 5.803115 3.480517 40 H 12.604776 11.152697 10.534841 4.841860 3.482035 41 H 10.143305 8.746379 8.095664 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484912 4.662939 4.679196 3.815961 2.384400 18 C 4.847223 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969159 7.608756 5.669431 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443649 10.009218 8.100947 7.267669 8.221875 27 C 12.702157 11.329634 9.336434 8.525508 9.416482 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978232 10.947595 8.687381 7.912679 8.567756 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281899 3.495484 3.790415 2.785412 2.174664 35 H 5.599368 6.359575 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516596 5.651035 6.785040 38 H 11.429011 9.850303 8.137404 7.309228 8.353971 39 H 13.575311 12.117793 10.211552 9.408158 10.342659 40 H 12.356512 11.480373 9.142535 8.407970 8.942003 41 H 9.923328 9.026059 6.718910 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082657 5.489168 4.282132 23 C 6.431179 7.629161 8.223994 7.788544 6.641304 24 C 6.545372 7.634434 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098714 8.430216 7.405386 26 C 8.961219 10.000754 10.341810 9.743717 8.708908 27 C 10.185907 11.163514 11.414967 10.771146 9.793511 28 C 10.427606 11.304071 11.386122 10.646327 9.752007 29 C 9.496605 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075099 8.282956 7.363496 31 C 11.786429 12.615667 12.637388 11.876738 11.035441 32 H 4.728558 4.847661 5.040749 5.009473 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287617 8.493304 9.166452 8.800777 7.666938 38 H 8.996802 10.104625 10.582942 10.075407 8.996785 39 H 11.060553 12.062853 12.374885 11.774181 10.784667 40 H 9.915982 10.629745 10.458088 9.580192 8.822491 41 H 7.515767 8.313486 8.233984 7.367714 6.489174 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272770 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600948 6.241743 6.585053 7.952694 35 H 6.010989 7.081354 9.173825 8.918117 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524692 5.229448 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575730 10.926282 11.472343 10.771198 9.400292 34 H 8.948258 10.227496 10.609007 9.791404 8.449725 35 H 11.198967 12.228340 12.148257 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258723 9.408739 9.522624 8.511984 7.226624 43 H 7.750192 9.004269 9.370706 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009016 3.572622 0.000000 35 H 13.357584 5.625499 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665106 7.289203 6.989747 10.101459 38 H 4.566884 12.443505 9.311928 8.855093 11.466985 39 H 2.665426 14.557948 11.648801 11.033980 13.189437 40 H 2.667060 13.165945 11.391362 10.310403 11.146969 41 H 4.582931 10.755169 8.959054 7.905245 9.018612 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201674 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313434 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424136 10.335902 8.854398 43 H 3.371640 6.048259 7.698148 9.818785 9.106271 41 42 43 41 H 0.000000 42 H 6.495013 0.000000 43 H 6.738161 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426388060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074477796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000027 0.000015 -0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2522. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2877 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3315 2648. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001123 -0.000000275 -0.000000542 2 9 -0.000001786 0.000002789 0.000000661 3 9 0.000000986 0.000000030 0.000000396 4 8 -0.000001619 0.000000080 -0.000000584 5 1 -0.000001721 0.000000665 -0.000000357 6 7 -0.000002439 -0.000000395 -0.000001114 7 7 -0.000000936 -0.000000608 -0.000000648 8 7 -0.000001211 -0.000000709 -0.000000796 9 7 0.000000625 -0.000000295 0.000000126 10 7 0.000003667 -0.000000760 0.000001070 11 6 -0.000001639 -0.000000394 -0.000000826 12 6 -0.000002214 -0.000000604 -0.000001207 13 6 -0.000000644 -0.000000910 -0.000000731 14 6 -0.000000677 -0.000000027 -0.000000348 15 6 -0.000000543 0.000000690 0.000000151 16 6 -0.000001229 0.000001442 0.000000240 17 6 -0.000001093 0.000002094 0.000000578 18 6 -0.000000236 0.000002142 0.000000932 19 6 0.000000447 0.000001479 0.000000841 20 6 0.000000232 0.000000665 0.000000445 21 6 0.000000005 -0.000000147 -0.000000017 22 6 -0.000000104 -0.000000202 -0.000000137 23 6 -0.000000562 -0.000000358 -0.000000399 24 6 0.000000418 -0.000000369 -0.000000071 25 6 0.000001078 -0.000000478 0.000000209 26 6 0.000000854 -0.000000602 0.000000036 27 6 0.000001509 -0.000000697 0.000000265 28 6 0.000002415 -0.000000603 0.000000680 29 6 0.000002679 -0.000000473 0.000000794 30 6 0.000002002 -0.000000391 0.000000584 31 6 0.000003131 -0.000000700 0.000000871 32 1 -0.000001612 -0.000000237 -0.000000739 33 1 -0.000002590 -0.000000664 -0.000001339 34 1 -0.000001919 0.000001461 -0.000000044 35 1 -0.000000133 0.000002708 0.000001267 36 1 0.000000721 -0.000000208 0.000000182 37 1 -0.000000907 -0.000000419 -0.000000571 38 1 0.000000144 -0.000000642 -0.000000250 39 1 0.000001333 -0.000000780 0.000000140 40 1 0.000003374 -0.000000436 0.000001104 41 1 0.000002178 -0.000000304 0.000000707 42 1 0.000000032 -0.000001132 -0.000000531 43 1 -0.000000892 -0.000001423 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000015 Search for a local minimum. Step number 127 out of a maximum of 236 All quantities 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= -2.18D-11 DEPred=-1.71D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.15181567D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 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1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 -0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00005 -0.00005 -3.08828 D80 0.05443 -0.00000 0.00000 -0.00005 -0.00005 0.05438 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000030 0.000004 NO Predicted change in Energy=-4.820706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233355 5.344308 7.762076 2 9 0 -0.192804 7.364489 1.408832 3 9 0 2.988632 10.101257 4.849799 4 8 0 2.753316 5.899695 5.089462 5 1 0 1.810228 5.708268 5.017226 6 7 0 4.879505 6.223230 1.535619 7 7 0 4.822754 8.231670 2.565757 8 7 0 4.702746 7.230424 3.465410 9 7 0 1.899197 7.717134 8.766762 10 7 0 -0.129072 9.168658 15.927183 11 6 0 4.929749 7.575342 1.428890 12 6 0 4.726997 6.045094 2.832376 13 6 0 4.435486 7.514599 4.850573 14 6 0 2.939407 7.292770 5.172215 15 6 0 2.056324 8.057330 4.144993 16 6 0 1.276532 7.346194 3.234060 17 6 0 0.555191 8.056936 2.292437 18 6 0 0.538577 9.448498 2.268191 19 6 0 1.343671 10.156657 3.144543 20 6 0 2.093872 9.443095 4.035544 21 6 0 2.584514 7.821475 6.499730 22 6 0 2.229487 7.105357 7.620684 23 6 0 1.796169 5.502946 9.373473 24 6 0 1.660170 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084657 6.438177 12.147071 27 6 0 0.722372 6.908533 13.395440 28 6 0 0.550622 8.280953 13.594275 29 6 0 0.744836 9.175774 12.537580 30 6 0 1.106547 8.695421 11.294143 31 6 0 0.175597 8.770775 14.882158 32 1 0 5.055363 8.089321 0.490446 33 1 0 4.634196 5.108359 3.353481 34 1 0 1.258250 6.267558 3.202146 35 1 0 -0.146293 9.934170 1.579244 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648518 4.628800 9.985848 38 1 0 1.217847 5.374845 12.012001 39 1 0 0.573390 6.221110 14.214725 40 1 0 0.611216 10.235631 12.696376 41 1 0 1.258328 9.376608 10.470365 42 1 0 4.713461 8.545390 5.033824 43 1 0 5.020863 6.851119 5.483615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094441 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440430 4.153933 4.669822 7 N 6.484102 5.219798 3.475083 4.011206 4.631691 8 N 5.302515 5.311676 3.618895 2.865076 3.618252 9 N 2.598337 7.657673 4.713121 4.189885 4.254700 10 N 9.320712 14.630160 11.545486 11.681201 11.608718 11 C 7.235835 5.126930 4.674484 4.576511 5.108183 12 C 5.568778 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524945 3.609041 2.354482 2.456260 2.517825 16 C 5.042419 2.343233 3.623847 2.777727 2.479378 17 C 6.331788 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728436 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417652 6.559730 4.407526 4.361106 24 C 2.557299 8.559283 6.029032 4.879373 4.869717 25 C 3.983313 9.786914 7.035961 6.335607 6.300966 26 C 4.663072 10.853559 8.384120 7.272155 7.203743 27 C 6.038597 12.030138 9.399862 8.609980 8.533378 28 C 6.743146 12.242451 9.258686 9.102422 9.042737 29 C 6.300894 11.314104 8.061831 8.380999 8.349514 30 C 4.997515 10.058781 6.859169 7.001857 6.986983 31 C 8.165207 13.551526 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227162 5.589708 6.057397 33 H 5.025477 5.672012 5.465883 2.679096 3.332077 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059589 2.575745 4.533453 6.083285 5.788432 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189106 7.623824 5.177871 5.087102 38 H 4.369674 10.880065 8.761951 7.110181 7.027728 39 H 6.720190 12.879646 10.420690 9.387535 9.294449 40 H 7.134682 11.674697 8.199935 9.014104 8.994664 41 H 4.954286 9.394987 5.925355 6.578603 6.595304 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902828 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636936 12.034575 16 C 4.138498 3.715695 3.435967 5.579973 12.900095 17 C 4.757620 4.279875 4.388759 6.621080 13.697096 18 C 5.457350 4.463562 4.867596 6.861511 13.678162 19 C 5.528346 4.018032 4.466450 6.153797 12.905076 20 C 4.937298 3.327855 3.468024 5.039966 12.100738 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453267 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992068 1.332971 6.837549 25 C 10.264088 9.270738 8.353273 2.431061 5.370234 26 C 11.271646 10.439903 9.438722 3.704821 4.818496 27 C 12.585975 11.655293 10.702919 4.843905 3.498978 28 C 12.976311 11.827162 10.997166 5.043950 2.586979 29 C 12.118423 10.814712 10.087304 4.204671 3.500453 30 C 10.750616 9.497894 8.738874 2.823650 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986574 4.119273 3.586220 5.785934 13.125075 35 H 6.247530 5.344449 5.863535 7.794850 14.368356 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685674 38 H 11.130233 10.506585 9.414452 4.059819 5.615680 39 H 13.390384 12.561764 11.559328 5.803116 3.480517 40 H 12.604767 11.152683 10.534828 4.841858 3.482036 41 H 10.143294 8.746361 8.095647 2.463094 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000113 3.234047 2.078033 4.612356 11.872697 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426262 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188158 5.609756 4.707550 5.824909 24 C 8.969161 7.608759 5.669436 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443658 10.009231 8.100965 7.267672 8.221864 27 C 12.702165 11.329645 9.336449 8.525510 9.416472 28 C 12.948794 11.758386 9.598531 8.809875 9.571107 29 C 11.978226 10.947591 8.687375 7.912677 8.567756 30 C 10.639299 9.577755 7.348182 6.542539 7.240137 31 C 14.318570 13.165934 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495486 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915496 6.516600 5.651035 6.785036 38 H 11.429027 9.850324 8.137432 7.309232 8.353956 39 H 13.575324 12.117810 10.211574 9.408161 10.342645 40 H 12.356501 11.480363 9.142520 8.407966 8.942006 41 H 9.923314 9.026047 6.718889 5.936228 6.510578 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272007 2.990416 22 C 4.495397 5.665597 6.082653 5.489165 4.282130 23 C 6.431172 7.629152 8.223986 7.788539 6.641301 24 C 6.545364 7.634425 7.998955 7.393604 6.290130 25 C 7.850298 8.852049 9.098704 8.430209 7.405382 26 C 8.961199 10.000727 10.341785 9.743700 8.708899 27 C 10.185887 11.163488 11.414941 10.771128 9.793501 28 C 10.427597 11.304059 11.386109 10.646318 9.752001 29 C 9.496607 10.307799 10.275081 9.463080 8.612548 30 C 8.173998 9.041149 9.075105 8.282960 7.363497 31 C 11.786419 12.615654 12.637374 11.876728 11.035434 32 H 4.728554 4.847656 5.040744 5.009467 4.813612 33 H 4.036840 5.143754 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287609 8.493295 9.166444 8.800772 7.666935 38 H 8.996772 10.104586 10.582906 10.075384 8.996774 39 H 11.060526 12.062817 12.374851 11.774158 10.784655 40 H 9.915992 10.629760 10.458102 9.580200 8.822493 41 H 7.515784 8.313509 8.234007 7.367728 6.489181 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157355 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211264 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289579 6.667113 7.264850 8.713827 34 H 3.879135 4.600944 6.241735 6.585045 7.952685 35 H 6.010987 7.081349 9.173816 8.918108 9.959509 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183762 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049761 5.868277 7.063601 43 H 2.812450 3.524696 5.229456 5.430414 6.752145 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424561 13.664112 13.857841 12.841124 11.518697 33 H 9.575744 10.926295 11.472349 10.771196 9.400289 34 H 8.948236 10.227475 10.608998 9.791406 8.449730 35 H 11.198936 12.228309 12.148242 11.020635 9.873367 36 H 6.234690 7.305144 7.293880 6.206545 4.909627 37 H 2.874486 4.204788 5.250176 5.291782 4.306132 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258744 9.408757 9.522630 8.511975 7.226613 43 H 7.750219 9.004293 9.370715 8.570114 7.244692 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994203 5.009013 3.572626 0.000000 35 H 13.357567 5.625493 7.020645 4.248599 0.000000 36 H 8.610217 6.654039 5.401521 4.512158 5.828830 37 H 6.580220 10.665105 7.289207 6.989739 10.101450 38 H 4.566884 12.443518 9.311950 8.855061 11.466941 39 H 2.665426 14.557958 11.648819 11.033952 13.189395 40 H 2.667060 13.165934 11.391355 10.310414 11.146987 41 H 4.582931 10.755155 8.959044 7.905263 9.018639 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746827 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585524 2.201671 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531072 6.313439 4.946070 4.292225 0.000000 41 H 4.104120 4.788391 4.288635 4.944345 2.472205 42 H 2.671270 7.018269 8.424169 10.335928 8.854378 43 H 3.371640 6.048265 7.698190 9.818820 9.106252 41 42 43 41 H 0.000000 42 H 6.494986 0.000000 43 H 6.738133 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428609285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076698986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000045 -0.000025 0.000014 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2417 1984. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001153 -0.000000206 -0.000000584 2 9 -0.000001779 0.000002786 0.000000635 3 9 0.000000894 -0.000000056 0.000000332 4 8 -0.000001537 0.000000069 -0.000000582 5 1 -0.000001750 0.000000688 -0.000000336 6 7 -0.000002477 -0.000000358 -0.000001186 7 7 -0.000000846 -0.000000583 -0.000000624 8 7 -0.000001316 -0.000000786 -0.000000930 9 7 0.000000649 -0.000000265 0.000000079 10 7 0.000003689 -0.000000764 0.000001053 11 6 -0.000001661 -0.000000381 -0.000000838 12 6 -0.000002109 -0.000000591 -0.000001031 13 6 -0.000000695 -0.000000913 -0.000000649 14 6 -0.000000745 -0.000000084 -0.000000246 15 6 -0.000000523 0.000000751 0.000000147 16 6 -0.000001271 0.000001435 0.000000164 17 6 -0.000001086 0.000002157 0.000000619 18 6 -0.000000239 0.000002098 0.000000946 19 6 0.000000459 0.000001350 0.000000871 20 6 0.000000355 0.000000821 0.000000489 21 6 0.000000048 -0.000000183 -0.000000164 22 6 -0.000000062 -0.000000239 -0.000000123 23 6 -0.000000540 -0.000000388 -0.000000396 24 6 0.000000348 -0.000000386 0.000000033 25 6 0.000001095 -0.000000433 0.000000189 26 6 0.000000852 -0.000000598 0.000000057 27 6 0.000001530 -0.000000650 0.000000266 28 6 0.000002447 -0.000000644 0.000000607 29 6 0.000002651 -0.000000489 0.000000822 30 6 0.000001994 -0.000000424 0.000000574 31 6 0.000003085 -0.000000680 0.000000920 32 1 -0.000001607 -0.000000240 -0.000000752 33 1 -0.000002611 -0.000000680 -0.000001337 34 1 -0.000001940 0.000001457 -0.000000056 35 1 -0.000000152 0.000002730 0.000001251 36 1 0.000000723 -0.000000175 0.000000200 37 1 -0.000000918 -0.000000432 -0.000000546 38 1 0.000000169 -0.000000658 -0.000000259 39 1 0.000001342 -0.000000785 0.000000153 40 1 0.000003364 -0.000000435 0.000001105 41 1 0.000002164 -0.000000296 0.000000699 42 1 0.000000030 -0.000001114 -0.000000531 43 1 -0.000000867 -0.000001426 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000019 Search for a local minimum. Step number 128 out of a maximum of 236 All quantities 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= 1.23D-11 DEPred=-4.82D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.20076374D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 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1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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-3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00005 0.00005 -3.08823 D80 0.05438 0.00000 0.00000 0.00005 0.00005 0.05443 D81 0.06365 0.00000 0.00000 0.00005 0.00005 0.06370 D82 -3.07688 0.00000 0.00000 0.00005 0.00005 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.072270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233335 5.344307 7.762073 2 9 0 -0.192796 7.364512 1.408817 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753299 5.899694 5.089459 5 1 0 1.810210 5.708274 5.017221 6 7 0 4.879506 6.223220 1.535624 7 7 0 4.822766 8.231659 2.565765 8 7 0 4.702744 7.230413 3.465416 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129056 9.168655 15.927189 11 6 0 4.929762 7.575332 1.428897 12 6 0 4.726989 6.045083 2.832380 13 6 0 4.435480 7.514588 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056953 2.292427 18 6 0 0.538593 9.448515 2.268183 19 6 0 1.343688 10.156667 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584506 7.821474 6.499728 22 6 0 2.229476 7.105357 7.620682 23 6 0 1.796154 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084709 6.438181 12.147085 27 6 0 0.722429 6.908536 13.395455 28 6 0 0.550628 8.280952 13.594278 29 6 0 0.744787 9.175769 12.537571 30 6 0 1.106495 8.695417 11.294132 31 6 0 0.175608 8.770773 14.882163 32 1 0 5.055386 8.089311 0.490454 33 1 0 4.634177 5.108349 3.353484 34 1 0 1.258244 6.267569 3.202136 35 1 0 -0.146271 9.934193 1.579234 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648496 4.628801 9.985846 38 1 0 1.217943 5.374853 12.012024 39 1 0 0.573490 6.221116 14.214751 40 1 0 0.611129 10.235622 12.696357 41 1 0 1.258234 9.376601 10.470343 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020851 6.851104 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219801 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657682 4.713120 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576513 5.108188 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417663 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029031 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300968 26 C 4.663071 10.853594 8.384116 7.272155 7.203754 27 C 6.038596 12.030172 9.399860 8.609981 8.533388 28 C 6.743145 12.242467 9.258687 9.102423 9.042739 29 C 6.300893 11.314100 8.061835 8.380999 8.349509 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551544 10.503885 10.525428 10.457911 32 H 8.268945 5.377000 5.227166 5.589711 6.057402 33 H 5.025473 5.672007 5.465882 2.679093 3.332075 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189118 7.623823 5.177872 5.087105 38 H 4.369672 10.880116 8.761944 7.110181 7.027746 39 H 6.720189 12.879693 10.420686 9.387536 9.294463 40 H 7.134681 11.674679 8.199942 9.014103 8.994654 41 H 4.954285 9.394958 5.925362 6.578603 6.595289 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715698 3.435967 5.579979 12.900106 17 C 4.757621 4.279878 4.388758 6.621087 13.697110 18 C 5.457352 4.463566 4.867596 6.861517 13.678177 19 C 5.528347 4.018036 4.466451 6.153802 12.905087 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439891 9.438707 3.704820 4.818496 27 C 12.585966 11.655283 10.702906 4.843904 3.498978 28 C 12.976309 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119276 3.586219 5.785940 13.125086 35 H 6.247531 5.344453 5.863536 7.794857 14.368373 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130217 10.506565 9.414428 4.059817 5.615680 39 H 13.390371 12.561748 11.559309 5.803115 3.480517 40 H 12.604776 11.152697 10.534841 4.841860 3.482035 41 H 10.143305 8.746379 8.095664 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937491 43 H 4.000113 3.234046 2.078033 4.612350 11.872687 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969160 7.608756 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989847 6.140868 7.021120 26 C 11.443649 10.009218 8.100947 7.267669 8.221875 27 C 12.702157 11.329634 9.336433 8.525508 9.416483 28 C 12.948792 11.758382 9.598526 8.809875 9.571113 29 C 11.978232 10.947595 8.687381 7.912679 8.567757 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970743 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516596 5.651035 6.785041 38 H 11.429011 9.850303 8.137403 7.309227 8.353971 39 H 13.575311 12.117793 10.211551 9.408158 10.342660 40 H 12.356512 11.480373 9.142535 8.407970 8.942003 41 H 9.923328 9.026059 6.718910 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082657 5.489168 4.282132 23 C 6.431180 7.629161 8.223994 7.788544 6.641304 24 C 6.545372 7.634435 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098714 8.430216 7.405386 26 C 8.961220 10.000754 10.341811 9.743717 8.708908 27 C 10.185907 11.163515 11.414967 10.771146 9.793511 28 C 10.427607 11.304072 11.386122 10.646327 9.752007 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786430 12.615668 12.637388 11.876738 11.035441 32 H 4.728559 4.847662 5.040751 5.009474 4.813616 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287617 8.493304 9.166452 8.800777 7.666938 38 H 8.996803 10.104625 10.582942 10.075407 8.996785 39 H 11.060554 12.062854 12.374886 11.774181 10.784667 40 H 9.915983 10.629745 10.458088 9.580192 8.822491 41 H 7.515767 8.313486 8.233984 7.367713 6.489174 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600949 6.241743 6.585054 7.952695 35 H 6.010988 7.081354 9.173825 8.918117 9.959521 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524692 5.229448 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575730 10.926282 11.472343 10.771198 9.400292 34 H 8.948259 10.227497 10.609008 9.791404 8.449726 35 H 11.198968 12.228341 12.148257 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206550 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258723 9.408738 9.522624 8.511984 7.226623 43 H 7.750191 9.004268 9.370705 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994213 5.009017 3.572622 0.000000 35 H 13.357584 5.625500 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989748 10.101459 38 H 4.566885 12.443505 9.311927 8.855094 11.466985 39 H 2.665426 14.557948 11.648801 11.033981 13.189438 40 H 2.667060 13.165946 11.391362 10.310404 11.146969 41 H 4.582931 10.755169 8.959055 7.905246 9.018612 42 H 10.845854 4.578993 3.826620 4.525709 6.122093 43 H 10.746818 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313433 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424135 10.335901 8.854398 43 H 3.371640 6.048259 7.698147 9.818784 9.106271 41 42 43 41 H 0.000000 42 H 6.495013 0.000000 43 H 6.738161 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426099976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074189720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000046 0.000025 -0.000014 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3192 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2537 364. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001116 -0.000000294 -0.000000543 2 9 -0.000001788 0.000002789 0.000000667 3 9 0.000000996 0.000000040 0.000000399 4 8 -0.000001644 0.000000080 -0.000000589 5 1 -0.000001711 0.000000663 -0.000000363 6 7 -0.000002428 -0.000000406 -0.000001095 7 7 -0.000000958 -0.000000609 -0.000000655 8 7 -0.000001188 -0.000000692 -0.000000761 9 7 0.000000618 -0.000000307 0.000000143 10 7 0.000003660 -0.000000757 0.000001078 11 6 -0.000001633 -0.000000396 -0.000000823 12 6 -0.000002241 -0.000000611 -0.000001251 13 6 -0.000000627 -0.000000903 -0.000000748 14 6 -0.000000661 -0.000000031 -0.000000361 15 6 -0.000000546 0.000000707 0.000000149 16 6 -0.000001227 0.000001440 0.000000249 17 6 -0.000001097 0.000002065 0.000000569 18 6 -0.000000236 0.000002157 0.000000924 19 6 0.000000464 0.000001494 0.000000856 20 6 0.000000211 0.000000644 0.000000441 21 6 -0.000000006 -0.000000141 0.000000023 22 6 -0.000000112 -0.000000185 -0.000000146 23 6 -0.000000565 -0.000000349 -0.000000393 24 6 0.000000438 -0.000000360 -0.000000096 25 6 0.000001072 -0.000000489 0.000000213 26 6 0.000000853 -0.000000599 0.000000033 27 6 0.000001506 -0.000000706 0.000000265 28 6 0.000002410 -0.000000592 0.000000689 29 6 0.000002683 -0.000000473 0.000000791 30 6 0.000002001 -0.000000388 0.000000592 31 6 0.000003145 -0.000000709 0.000000850 32 1 -0.000001613 -0.000000237 -0.000000736 33 1 -0.000002587 -0.000000659 -0.000001340 34 1 -0.000001913 0.000001457 -0.000000041 35 1 -0.000000133 0.000002706 0.000001265 36 1 0.000000721 -0.000000215 0.000000176 37 1 -0.000000907 -0.000000415 -0.000000579 38 1 0.000000140 -0.000000636 -0.000000244 39 1 0.000001332 -0.000000778 0.000000138 40 1 0.000003375 -0.000000439 0.000001105 41 1 0.000002181 -0.000000305 0.000000707 42 1 0.000000032 -0.000001136 -0.000000531 43 1 -0.000000900 -0.000001422 -0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003660 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000021 Search for a local minimum. Step number 129 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 1.73D-11 DEPred=-5.07D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-7.38002816D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. 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 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00006 -0.00006 -3.08829 D80 0.05443 -0.00000 0.00000 -0.00006 -0.00006 0.05437 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000039 0.000004 NO Predicted change in Energy=-7.937944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233360 5.344308 7.762077 2 9 0 -0.192806 7.364483 1.408836 3 9 0 2.988629 10.101257 4.849798 4 8 0 2.753320 5.899695 5.089463 5 1 0 1.810233 5.708267 5.017227 6 7 0 4.879505 6.223232 1.535617 7 7 0 4.822751 8.231673 2.565755 8 7 0 4.702747 7.230427 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129076 9.168659 15.927181 11 6 0 4.929747 7.575345 1.428888 12 6 0 4.726999 6.045096 2.832375 13 6 0 4.435487 7.514602 4.850572 14 6 0 2.939409 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144994 16 6 0 1.276532 7.346191 3.234062 17 6 0 0.555189 8.056932 2.292439 18 6 0 0.538573 9.448493 2.268193 19 6 0 1.343667 10.156654 3.144544 20 6 0 2.093870 9.443094 4.035545 21 6 0 2.584516 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796173 5.502946 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084643 6.438176 12.147068 27 6 0 0.722358 6.908532 13.395436 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744849 9.175776 12.537583 30 6 0 1.106561 8.695422 11.294146 31 6 0 0.175594 8.770776 14.882156 32 1 0 5.055358 8.089324 0.490444 33 1 0 4.634201 5.108361 3.353481 34 1 0 1.258252 6.267555 3.202149 35 1 0 -0.146299 9.934165 1.579247 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648524 4.628800 9.985849 38 1 0 1.217823 5.374843 12.011995 39 1 0 0.573364 6.221109 14.214719 40 1 0 0.611239 10.235633 12.696380 41 1 0 1.258352 9.376610 10.470370 42 1 0 4.713461 8.545394 5.033823 43 1 0 5.020866 6.851123 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631691 8 N 5.302516 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630156 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246929 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417649 6.559730 4.407526 4.361105 24 C 2.557299 8.559280 6.029032 4.879373 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853550 8.384121 7.272154 7.203741 27 C 6.038597 12.030129 9.399863 8.609980 8.533375 28 C 6.743147 12.242447 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061830 8.380999 8.349516 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551522 10.503884 10.525427 10.457908 32 H 8.268944 5.376994 5.227161 5.589708 6.057396 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059587 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189103 7.623824 5.177871 5.087102 38 H 4.369674 10.880052 8.761953 7.110181 7.027724 39 H 6.720190 12.879634 10.420691 9.387535 9.294445 40 H 7.134682 11.674702 8.199933 9.014104 8.994667 41 H 4.954286 9.394994 5.925353 6.578604 6.595307 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715694 3.435967 5.579971 12.900092 17 C 4.757620 4.279874 4.388759 6.621078 13.697092 18 C 5.457350 4.463561 4.867596 6.861509 13.678158 19 C 5.528345 4.018031 4.466450 6.153796 12.905073 20 C 4.937298 3.327854 3.468024 5.039966 12.100736 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969743 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439906 9.438725 3.704821 4.818496 27 C 12.585977 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118422 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738872 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119273 3.586220 5.785932 13.125072 35 H 6.247530 5.344448 5.863535 7.794848 14.368351 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685675 38 H 11.130237 10.506590 9.414458 4.059820 5.615679 39 H 13.390387 12.561768 11.559333 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841857 3.482036 41 H 10.143291 8.746357 8.095643 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937499 43 H 4.000112 3.234048 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009234 8.100969 7.267672 8.221862 27 C 12.702167 11.329648 9.336453 8.525510 9.416469 28 C 12.948794 11.758387 9.598532 8.809875 9.571105 29 C 11.978224 10.947590 8.687373 7.912676 8.567756 30 C 10.639297 9.577754 7.348179 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429031 9.850329 8.137439 7.309233 8.353953 39 H 13.575327 12.117814 10.211580 9.408161 10.342642 40 H 12.356498 11.480361 9.142516 8.407966 8.942007 41 H 9.923311 9.026043 6.718883 5.936227 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973830 4.272006 2.990416 22 C 4.495396 5.665596 6.082652 5.489165 4.282130 23 C 6.431170 7.629150 8.223984 7.788538 6.641301 24 C 6.545362 7.634423 7.998952 7.393603 6.290129 25 C 7.850296 8.852046 9.098701 8.430207 7.405381 26 C 8.961193 10.000720 10.341778 9.743696 8.708896 27 C 10.185881 11.163481 11.414934 10.771124 9.793499 28 C 10.427594 11.304056 11.386106 10.646316 9.752000 29 C 9.496608 10.307800 10.275081 9.463080 8.612547 30 C 8.174000 9.041151 9.075107 8.282960 7.363497 31 C 11.786416 12.615650 12.637370 11.876725 11.035433 32 H 4.728554 4.847655 5.040743 5.009466 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493293 9.166442 8.800771 7.666934 38 H 8.996764 10.104576 10.582896 10.075378 8.996771 39 H 11.060519 12.062807 12.374842 11.774152 10.784652 40 H 9.915995 10.629763 10.458105 9.580202 8.822493 41 H 7.515789 8.313515 8.234013 7.367732 6.489182 42 H 4.060752 5.004498 5.088614 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632611 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241733 6.585044 7.952683 35 H 6.010987 7.081348 9.173814 8.918105 9.959506 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049762 5.868278 7.063603 43 H 2.812450 3.524697 5.229458 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518695 33 H 9.575748 10.926299 11.472351 10.771196 9.400288 34 H 8.948231 10.227470 10.608995 9.791407 8.449732 35 H 11.198928 12.228301 12.148238 11.020636 9.873369 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408762 9.522631 8.511973 7.226610 43 H 7.750226 9.004299 9.370717 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994200 5.009012 3.572627 0.000000 35 H 13.357563 5.625492 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512157 5.828830 37 H 6.580221 10.665105 7.289208 6.989737 10.101448 38 H 4.566884 12.443522 9.311956 8.855053 11.466930 39 H 2.665426 14.557961 11.648824 11.033944 13.189384 40 H 2.667060 13.165931 11.391353 10.310417 11.146991 41 H 4.582931 10.755152 8.959041 7.905268 9.018647 42 H 10.845861 4.578994 3.826620 4.525710 6.122094 43 H 10.746829 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302041 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424178 10.335935 8.854373 43 H 3.371640 6.048267 7.698201 9.818828 9.106247 41 42 43 41 H 0.000000 42 H 6.494978 0.000000 43 H 6.738126 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429164018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077253712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000058 -0.000032 0.000017 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2350. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2350. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001159 -0.000000194 -0.000000586 2 9 -0.000001779 0.000002786 0.000000631 3 9 0.000000877 -0.000000072 0.000000319 4 8 -0.000001521 0.000000070 -0.000000579 5 1 -0.000001755 0.000000692 -0.000000332 6 7 -0.000002483 -0.000000351 -0.000001201 7 7 -0.000000830 -0.000000580 -0.000000620 8 7 -0.000001334 -0.000000799 -0.000000953 9 7 0.000000655 -0.000000261 0.000000070 10 7 0.000003694 -0.000000765 0.000001050 11 6 -0.000001665 -0.000000379 -0.000000842 12 6 -0.000002091 -0.000000588 -0.000001000 13 6 -0.000000706 -0.000000915 -0.000000634 14 6 -0.000000757 -0.000000095 -0.000000230 15 6 -0.000000523 0.000000761 0.000000144 16 6 -0.000001276 0.000001434 0.000000153 17 6 -0.000001083 0.000002172 0.000000625 18 6 -0.000000240 0.000002088 0.000000949 19 6 0.000000458 0.000001331 0.000000872 20 6 0.000000378 0.000000845 0.000000499 21 6 0.000000056 -0.000000191 -0.000000187 22 6 -0.000000055 -0.000000244 -0.000000120 23 6 -0.000000540 -0.000000393 -0.000000397 24 6 0.000000332 -0.000000389 0.000000050 25 6 0.000001100 -0.000000426 0.000000186 26 6 0.000000854 -0.000000597 0.000000057 27 6 0.000001534 -0.000000646 0.000000267 28 6 0.000002452 -0.000000651 0.000000595 29 6 0.000002646 -0.000000488 0.000000824 30 6 0.000001992 -0.000000429 0.000000570 31 6 0.000003075 -0.000000674 0.000000934 32 1 -0.000001606 -0.000000240 -0.000000754 33 1 -0.000002615 -0.000000683 -0.000001336 34 1 -0.000001944 0.000001457 -0.000000059 35 1 -0.000000153 0.000002733 0.000001249 36 1 0.000000724 -0.000000170 0.000000203 37 1 -0.000000919 -0.000000435 -0.000000540 38 1 0.000000174 -0.000000662 -0.000000262 39 1 0.000001344 -0.000000785 0.000000155 40 1 0.000003362 -0.000000434 0.000001105 41 1 0.000002160 -0.000000295 0.000000699 42 1 0.000000030 -0.000001111 -0.000000531 43 1 -0.000000862 -0.000001426 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000025 Search for a local minimum. Step number 130 out of a maximum of 236 All quantities 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= -3.05D-11 DEPred=-7.94D-12 R= 3.84D+00 Trust test= 3.84D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-9.99353248D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10583 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D79 -3.08829 0.00000 0.00000 0.00007 0.00007 -3.08822 D80 0.05437 0.00000 0.00000 0.00007 0.00007 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06371 D82 -3.07689 0.00000 0.00000 0.00007 0.00007 -3.07682 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13496 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.030471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233331 5.344307 7.762072 2 9 0 -0.192794 7.364516 1.408814 3 9 0 2.988643 10.101255 4.849803 4 8 0 2.753296 5.899694 5.089459 5 1 0 1.810207 5.708275 5.017220 6 7 0 4.879506 6.223218 1.535625 7 7 0 4.822768 8.231658 2.565766 8 7 0 4.702744 7.230411 3.465417 9 7 0 1.899190 7.717134 8.766761 10 7 0 -0.129053 9.168655 15.927191 11 6 0 4.929764 7.575330 1.428898 12 6 0 4.726988 6.045082 2.832381 13 6 0 4.435479 7.514587 4.850578 14 6 0 2.939397 7.292767 5.172214 15 6 0 2.056325 8.057336 4.144988 16 6 0 1.276532 7.346207 3.234050 17 6 0 0.555201 8.056956 2.292425 18 6 0 0.538596 9.448518 2.268182 19 6 0 1.343691 10.156669 3.144539 20 6 0 2.093883 9.443101 4.035543 21 6 0 2.584505 7.821474 6.499728 22 6 0 2.229473 7.105357 7.620682 23 6 0 1.796151 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323971 11.084327 26 6 0 1.084718 6.438182 12.147087 27 6 0 0.722439 6.908536 13.395458 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744779 9.175768 12.537569 30 6 0 1.106486 8.695416 11.294130 31 6 0 0.175610 8.770772 14.882164 32 1 0 5.055390 8.089310 0.490456 33 1 0 4.634174 5.108347 3.353484 34 1 0 1.258243 6.267571 3.202134 35 1 0 -0.146267 9.934197 1.579233 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648492 4.628801 9.985845 38 1 0 1.217959 5.374854 12.012027 39 1 0 0.573508 6.221117 14.214756 40 1 0 0.611114 10.235621 12.696354 41 1 0 1.258217 9.376600 10.470340 42 1 0 4.713460 8.545376 5.033832 43 1 0 5.020849 6.851102 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094449 0.000000 3 F 5.628530 5.426940 0.000000 4 O 2.778791 4.936831 4.214965 0.000000 5 H 2.801021 4.446993 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657683 4.713120 4.189885 4.254702 10 N 9.320711 14.630182 11.545488 11.681202 11.608721 11 C 7.235835 5.126934 4.674488 4.576513 5.108188 12 C 5.568775 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524948 3.609042 2.354482 2.456260 2.517827 16 C 5.042425 2.343233 3.623847 2.777728 2.479381 17 C 6.331795 1.348976 4.079336 4.160385 3.809968 18 C 7.063958 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843058 2.389684 2.694991 22 C 1.766720 6.672469 4.150845 2.852210 2.984231 23 C 1.677169 8.417665 6.559729 4.407526 4.361109 24 C 2.557299 8.559297 6.029031 4.879373 4.869720 25 C 3.983313 9.786930 7.035960 6.335607 6.300969 26 C 4.663071 10.853600 8.384115 7.272155 7.203756 27 C 6.038596 12.030178 9.399859 8.609981 8.533389 28 C 6.743145 12.242470 9.258687 9.102423 9.042740 29 C 6.300893 11.314100 8.061836 8.380999 8.349509 30 C 4.997514 10.058772 6.859173 7.001856 6.986976 31 C 8.165206 13.551547 10.503885 10.525428 10.457911 32 H 8.268945 5.377001 5.227166 5.589712 6.057403 33 H 5.025472 5.672007 5.465882 2.679093 3.332074 34 H 4.753551 2.554367 4.517325 2.435675 1.977881 35 H 8.059595 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189120 7.623823 5.177872 5.087106 38 H 4.369672 10.880124 8.761943 7.110181 7.027749 39 H 6.720189 12.879701 10.420685 9.387536 9.294465 40 H 7.134681 11.674676 8.199943 9.014103 8.994653 41 H 4.954285 9.394954 5.925363 6.578603 6.595287 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520258 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093892 14 C 4.258255 3.349951 2.454880 3.766018 11.340365 15 C 4.259474 3.190226 2.854673 4.636940 12.034583 16 C 4.138499 3.715698 3.435966 5.579980 12.900109 17 C 4.757621 4.279879 4.388758 6.621088 13.697113 18 C 5.457352 4.463567 4.867597 6.861518 13.678180 19 C 5.528347 4.018037 4.466451 6.153802 12.905089 20 C 4.937300 3.327860 3.468025 5.039969 12.100746 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453265 7.934173 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270735 8.353268 2.431061 5.370234 26 C 11.271635 10.439889 9.438704 3.704820 4.818496 27 C 12.585965 11.655281 10.702904 4.843904 3.498978 28 C 12.976308 11.827159 10.997161 5.043951 2.586979 29 C 12.118428 10.814721 10.087311 4.204673 3.500453 30 C 10.750622 9.497903 8.738882 2.823652 4.818274 31 C 14.378692 13.174990 12.377793 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602232 14.045374 34 H 3.986573 4.119276 3.586219 5.785941 13.125088 35 H 6.247532 5.344454 5.863536 7.794859 14.368377 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838222 7.655901 3.329687 7.685670 38 H 11.130214 10.506561 9.414423 4.059816 5.615681 39 H 13.390369 12.561745 11.559306 5.803115 3.480518 40 H 12.604777 11.152700 10.534843 4.841861 3.482035 41 H 10.143307 8.746382 8.095667 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937490 43 H 4.000113 3.234046 2.078033 4.612349 11.872685 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081321 3.709435 3.552529 2.554301 1.394127 17 C 4.484914 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771310 5.503597 3.564744 2.556191 3.607865 23 C 8.788090 7.188154 5.609750 4.707550 5.824914 24 C 8.969159 7.608755 5.669430 4.773103 5.746762 25 C 10.325550 9.034229 6.989846 6.140868 7.021121 26 C 11.443647 10.009216 8.100943 7.267669 8.221877 27 C 12.702155 11.329632 9.336430 8.525508 9.416485 28 C 12.948792 11.758381 9.598525 8.809875 9.571114 29 C 11.978233 10.947596 8.687382 7.912680 8.567757 30 C 10.639307 9.577761 7.348191 6.542541 7.240136 31 C 14.318569 13.165929 10.970742 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516596 5.651035 6.785041 38 H 11.429008 9.850299 8.137398 7.309226 8.353973 39 H 13.575309 12.117790 10.211547 9.408158 10.342662 40 H 12.356514 11.480374 9.142537 8.407971 8.942003 41 H 9.923331 9.026062 6.718913 5.936233 6.510569 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495403 5.665603 6.082658 5.489168 4.282132 23 C 6.431181 7.629163 8.223995 7.788545 6.641305 24 C 6.545373 7.634436 7.998964 7.393611 6.290134 25 C 7.850309 8.852062 9.098716 8.430217 7.405387 26 C 8.961224 10.000759 10.341815 9.743720 8.708910 27 C 10.185911 11.163520 11.414972 10.771149 9.793513 28 C 10.427609 11.304075 11.386125 10.646329 9.752008 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075098 8.282956 7.363496 31 C 11.786432 12.615671 12.637391 11.876740 11.035442 32 H 4.728560 4.847664 5.040752 5.009475 4.813617 33 H 4.036836 5.143750 6.065371 6.029634 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287619 8.493306 9.166453 8.800778 7.666939 38 H 8.996808 10.104632 10.582949 10.075411 8.996787 39 H 11.060559 12.062861 12.374892 11.774185 10.784669 40 H 9.915981 10.629743 10.458086 9.580191 8.822491 41 H 7.515765 8.313482 8.233980 7.367711 6.489173 42 H 4.060751 5.004497 5.088613 4.185813 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632607 5.289575 6.667107 7.264844 8.713820 34 H 3.879137 4.600950 6.241745 6.585055 7.952696 35 H 6.010989 7.081355 9.173827 8.918119 9.959523 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856085 5.044668 4.638504 3.393213 40 H 6.936898 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864665 6.049755 5.868270 7.063594 43 H 2.812448 3.524691 5.229447 5.430404 6.752134 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857842 12.841133 11.518706 33 H 9.575727 10.926280 11.472342 10.771199 9.400293 34 H 8.948263 10.227501 10.609010 9.791404 8.449725 35 H 11.198973 12.228346 12.148260 11.020631 9.873358 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864546 3.385280 2.139483 1.079659 42 H 8.258719 9.408734 9.522622 8.511985 7.226625 43 H 7.750186 9.004264 9.370703 8.570123 7.244704 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994215 5.009017 3.572621 0.000000 35 H 13.357587 5.625502 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401519 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989749 10.101461 38 H 4.566885 12.443502 9.311924 8.855099 11.466993 39 H 2.665426 14.557946 11.648797 11.033986 13.189446 40 H 2.667060 13.165948 11.391364 10.310402 11.146967 41 H 4.582931 10.755171 8.959057 7.905243 9.018607 42 H 10.845853 4.578993 3.826620 4.525708 6.122093 43 H 10.746816 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585516 2.201674 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104131 4.788385 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424129 10.335896 8.854401 43 H 3.371640 6.048258 7.698139 9.818778 9.106274 41 42 43 41 H 0.000000 42 H 6.495017 0.000000 43 H 6.738166 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425556299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073646054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000066 0.000036 -0.000020 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1894 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2421 2178. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001108 -0.000000314 -0.000000536 2 9 -0.000001789 0.000002790 0.000000673 3 9 0.000001013 0.000000057 0.000000410 4 8 -0.000001669 0.000000081 -0.000000592 5 1 -0.000001702 0.000000658 -0.000000369 6 7 -0.000002418 -0.000000418 -0.000001075 7 7 -0.000000982 -0.000000613 -0.000000662 8 7 -0.000001161 -0.000000671 -0.000000725 9 7 0.000000610 -0.000000318 0.000000160 10 7 0.000003654 -0.000000756 0.000001082 11 6 -0.000001628 -0.000000399 -0.000000818 12 6 -0.000002270 -0.000000617 -0.000001300 13 6 -0.000000611 -0.000000900 -0.000000770 14 6 -0.000000642 -0.000000023 -0.000000385 15 6 -0.000000550 0.000000702 0.000000148 16 6 -0.000001220 0.000001440 0.000000267 17 6 -0.000001101 0.000002041 0.000000558 18 6 -0.000000235 0.000002170 0.000000917 19 6 0.000000468 0.000001524 0.000000858 20 6 0.000000186 0.000000610 0.000000434 21 6 -0.000000017 -0.000000130 0.000000064 22 6 -0.000000122 -0.000000173 -0.000000153 23 6 -0.000000570 -0.000000338 -0.000000391 24 6 0.000000459 -0.000000355 -0.000000122 25 6 0.000001066 -0.000000502 0.000000217 26 6 0.000000854 -0.000000597 0.000000025 27 6 0.000001503 -0.000000723 0.000000263 28 6 0.000002403 -0.000000582 0.000000702 29 6 0.000002690 -0.000000467 0.000000779 30 6 0.000002002 -0.000000384 0.000000596 31 6 0.000003155 -0.000000712 0.000000845 32 1 -0.000001614 -0.000000237 -0.000000732 33 1 -0.000002581 -0.000000655 -0.000001341 34 1 -0.000001907 0.000001456 -0.000000037 35 1 -0.000000130 0.000002702 0.000001267 36 1 0.000000720 -0.000000223 0.000000170 37 1 -0.000000905 -0.000000410 -0.000000587 38 1 0.000000134 -0.000000630 -0.000000240 39 1 0.000001330 -0.000000776 0.000000137 40 1 0.000003377 -0.000000440 0.000001106 41 1 0.000002184 -0.000000306 0.000000709 42 1 0.000000033 -0.000001140 -0.000000532 43 1 -0.000000907 -0.000001421 -0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000030 Search for a local minimum. Step number 131 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 1.46D-11 DEPred=-1.03D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.37703197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45805 0.54195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 0.00000 3.16939 R3 2.54920 -0.00000 -0.00000 0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 -0.00000 0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 -0.00000 -0.00000 0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 -0.00000 -0.00000 0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 -0.00000 0.00000 2.53979 R12 2.71941 -0.00000 -0.00000 0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 -0.00000 0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 -0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 0.00000 2.19014 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92200 0.00000 -0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 0.00000 2.78231 R23 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 0.00000 -0.00000 0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 -0.00000 0.00000 -0.00000 2.61312 R26 2.03951 0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 -0.00000 0.00000 -0.00000 2.05240 R30 2.58130 0.00000 -0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 0.00000 2.60166 R32 2.04222 -0.00000 -0.00000 0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 -0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 0.00000 2.77332 R36 2.64015 -0.00000 -0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 0.00000 2.64205 R38 2.61227 0.00000 -0.00000 0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 -0.00000 0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 -0.00000 0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 -0.00000 0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 -0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 -0.00000 0.00000 1.90694 A3 1.78885 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 -0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 -0.00000 -0.00000 -0.00000 -0.00036 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 0.000024 0.000004 NO Predicted change in Energy=-1.017313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192801 7.364498 1.408826 3 9 0 2.988636 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230420 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129066 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045090 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939404 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346198 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538583 9.448505 2.268188 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722395 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744817 9.175772 12.537577 30 6 0 1.106527 8.695419 11.294139 31 6 0 0.175601 8.770774 14.882160 32 1 0 5.055373 8.089318 0.490449 33 1 0 4.634189 5.108355 3.353482 34 1 0 1.258248 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217885 5.374848 12.012010 39 1 0 0.573430 6.221113 14.214736 40 1 0 0.611182 10.235628 12.696368 41 1 0 1.258291 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801019 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475084 4.011206 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331790 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672464 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786919 7.035961 6.335607 6.300967 26 C 4.663072 10.853573 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102423 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551533 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753546 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880085 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420689 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279876 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678168 19 C 5.528346 4.018034 4.466450 6.153799 12.905080 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438716 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125079 35 H 6.247531 5.344451 5.863536 7.794853 14.368363 36 H 6.181734 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506577 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559321 5.803116 3.480517 40 H 12.604770 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872693 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564747 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824910 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989851 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702162 11.329641 9.336443 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199109 4.727683 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516599 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575319 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223989 7.788541 6.641303 24 C 6.545367 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961207 10.000738 10.341795 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771135 9.793505 28 C 10.427601 11.304064 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786423 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666936 38 H 8.996784 10.104602 10.582920 10.075393 8.996778 39 H 11.060537 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667111 7.264848 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952689 35 H 6.010988 7.081351 9.173820 8.918111 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063599 43 H 2.812449 3.524694 5.229453 5.430411 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948245 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228322 12.148248 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511978 7.226617 43 H 7.750208 9.004283 9.370711 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357574 5.625497 7.020644 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289206 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855074 11.466959 39 H 2.665426 14.557954 11.648812 11.033963 13.189412 40 H 2.667060 13.165938 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845858 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313437 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698173 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427491915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075581637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000036 -0.000020 0.000011 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1407. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2123 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2896 914. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001134 -0.000000247 -0.000000573 2 9 -0.000001785 0.000002788 0.000000649 3 9 0.000000912 -0.000000036 0.000000336 4 8 -0.000001592 0.000000073 -0.000000585 5 1 -0.000001726 0.000000680 -0.000000348 6 7 -0.000002452 -0.000000385 -0.000001146 7 7 -0.000000900 -0.000000593 -0.000000643 8 7 -0.000001252 -0.000000741 -0.000000846 9 7 0.000000637 -0.000000283 0.000000109 10 7 0.000003673 -0.000000756 0.000001079 11 6 -0.000001648 -0.000000383 -0.000000830 12 6 -0.000002177 -0.000000605 -0.000001136 13 6 -0.000000662 -0.000000907 -0.000000692 14 6 -0.000000702 -0.000000078 -0.000000297 15 6 -0.000000542 0.000000775 0.000000136 16 6 -0.000001257 0.000001435 0.000000199 17 6 -0.000001092 0.000002103 0.000000595 18 6 -0.000000235 0.000002133 0.000000935 19 6 0.000000484 0.000001385 0.000000891 20 6 0.000000309 0.000000769 0.000000484 21 6 0.000000022 -0.000000160 -0.000000066 22 6 -0.000000084 -0.000000211 -0.000000148 23 6 -0.000000558 -0.000000365 -0.000000387 24 6 0.000000388 -0.000000378 -0.000000016 25 6 0.000001086 -0.000000462 0.000000198 26 6 0.000000856 -0.000000595 0.000000050 27 6 0.000001521 -0.000000658 0.000000271 28 6 0.000002426 -0.000000611 0.000000655 29 6 0.000002657 -0.000000494 0.000000821 30 6 0.000001989 -0.000000404 0.000000591 31 6 0.000003126 -0.000000711 0.000000842 32 1 -0.000001610 -0.000000239 -0.000000744 33 1 -0.000002600 -0.000000669 -0.000001339 34 1 -0.000001926 0.000001452 -0.000000049 35 1 -0.000000147 0.000002721 0.000001252 36 1 0.000000722 -0.000000195 0.000000187 37 1 -0.000000913 -0.000000428 -0.000000559 38 1 0.000000160 -0.000000650 -0.000000252 39 1 0.000001343 -0.000000781 0.000000143 40 1 0.000003366 -0.000000442 0.000001100 41 1 0.000002168 -0.000000299 0.000000699 42 1 0.000000030 -0.000001124 -0.000000532 43 1 -0.000000884 -0.000001423 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000008 Search for a local minimum. Step number 132 out of a maximum of 236 All quantities 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= -2.00D-11 DEPred=-1.02D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.19903433D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 -0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02626 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08826 0.00000 0.00000 0.00003 0.00003 -3.08823 D80 0.05440 0.00000 0.00000 0.00003 0.00003 0.05442 D81 0.06367 0.00000 0.00000 0.00003 0.00003 0.06370 D82 -3.07686 0.00000 0.00000 0.00003 0.00003 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.457069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233336 5.344307 7.762073 2 9 0 -0.192796 7.364511 1.408819 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753300 5.899694 5.089459 5 1 0 1.810212 5.708274 5.017221 6 7 0 4.879505 6.223220 1.535623 7 7 0 4.822764 8.231660 2.565764 8 7 0 4.702744 7.230413 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929761 7.575332 1.428896 12 6 0 4.726989 6.045084 2.832380 13 6 0 4.435480 7.514589 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056952 2.292428 18 6 0 0.538593 9.448514 2.268184 19 6 0 1.343688 10.156667 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229477 7.105357 7.620682 23 6 0 1.796155 5.502946 9.373470 24 6 0 1.660163 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084706 6.438181 12.147084 27 6 0 0.722426 6.908535 13.395454 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744790 9.175769 12.537571 30 6 0 1.106498 8.695417 11.294133 31 6 0 0.175607 8.770773 14.882162 32 1 0 5.055383 8.089312 0.490454 33 1 0 4.634178 5.108349 3.353484 34 1 0 1.258244 6.267569 3.202137 35 1 0 -0.146272 9.934192 1.579235 36 1 0 2.592005 8.895555 6.618912 37 1 0 1.648497 4.628801 9.985846 38 1 0 1.217937 5.374852 12.012022 39 1 0 0.573484 6.221116 14.214750 40 1 0 0.611133 10.235623 12.696358 41 1 0 1.258239 9.376601 10.470344 42 1 0 4.713461 8.545379 5.033830 43 1 0 5.020852 6.851105 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669824 7 N 6.484101 5.219801 3.475086 4.011207 4.631695 8 N 5.302512 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630177 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576512 5.108187 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559293 6.029031 4.879373 4.869720 25 C 3.983313 9.786926 7.035961 6.335607 6.300968 26 C 4.663071 10.853591 8.384116 7.272155 7.203754 27 C 6.038596 12.030170 9.399860 8.609980 8.533387 28 C 6.743145 12.242466 9.258687 9.102423 9.042739 29 C 6.300893 11.314100 8.061835 8.380999 8.349509 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551542 10.503885 10.525428 10.457911 32 H 8.268945 5.376999 5.227165 5.589711 6.057401 33 H 5.025473 5.672008 5.465882 2.679093 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059594 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623823 5.177872 5.087105 38 H 4.369673 10.880112 8.761945 7.110181 7.027745 39 H 6.720189 12.879690 10.420686 9.387536 9.294462 40 H 7.134681 11.674679 8.199941 9.014103 8.994655 41 H 4.954285 9.394959 5.925362 6.578603 6.595290 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190224 2.854673 4.636939 12.034581 16 C 4.138499 3.715697 3.435967 5.579978 12.900105 17 C 4.757620 4.279878 4.388758 6.621087 13.697109 18 C 5.457351 4.463565 4.867596 6.861517 13.678176 19 C 5.528347 4.018035 4.466450 6.153801 12.905086 20 C 4.937299 3.327859 3.468024 5.039969 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439892 9.438708 3.704820 4.818496 27 C 12.585967 11.655283 10.702907 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118427 10.814719 10.087310 4.204672 3.500453 30 C 10.750620 9.497901 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119275 3.586219 5.785939 13.125084 35 H 6.247531 5.344452 5.863535 7.794857 14.368372 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685671 38 H 11.130218 10.506566 9.414429 4.059817 5.615680 39 H 13.390372 12.561749 11.559310 5.803115 3.480517 40 H 12.604775 11.152696 10.534840 4.841860 3.482035 41 H 10.143304 8.746378 8.095664 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709435 3.552529 2.554301 1.394127 17 C 4.484912 4.662939 4.679196 3.815961 2.384400 18 C 4.847223 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188155 5.609751 4.707550 5.824913 24 C 8.969160 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443649 10.009219 8.100948 7.267669 8.221875 27 C 12.702157 11.329634 9.336434 8.525508 9.416482 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978232 10.947595 8.687381 7.912679 8.567756 30 C 10.639305 9.577760 7.348189 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309342 3.996039 34 H 4.281899 3.495484 3.790415 2.785412 2.174664 35 H 5.599368 6.359575 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516597 5.651035 6.785040 38 H 11.429012 9.850304 8.137405 7.309228 8.353970 39 H 13.575312 12.117794 10.211553 9.408158 10.342659 40 H 12.356512 11.480372 9.142534 8.407970 8.942003 41 H 9.923327 9.026059 6.718909 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998962 7.393610 6.290133 25 C 7.850306 8.852059 9.098714 8.430216 7.405386 26 C 8.961219 10.000753 10.341809 9.743716 8.708908 27 C 10.185906 11.163513 11.414966 10.771145 9.793510 28 C 10.427606 11.304071 11.386121 10.646327 9.752007 29 C 9.496605 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786428 12.615667 12.637387 11.876737 11.035441 32 H 4.728558 4.847661 5.040749 5.009473 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287616 8.493303 9.166451 8.800777 7.666938 38 H 8.996801 10.104623 10.582940 10.075406 8.996785 39 H 11.060552 12.062852 12.374884 11.774180 10.784666 40 H 9.915983 10.629746 10.458089 9.580193 8.822491 41 H 7.515768 8.313487 8.233985 7.367714 6.489175 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272770 33 H 4.632608 5.289576 6.667108 7.264845 8.713821 34 H 3.879137 4.600948 6.241743 6.585053 7.952694 35 H 6.010988 7.081354 9.173825 8.918117 9.959520 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868272 7.063596 43 H 2.812449 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575731 10.926283 11.472344 10.771198 9.400292 34 H 8.948257 10.227495 10.609007 9.791404 8.449725 35 H 11.198966 12.228339 12.148256 11.020632 9.873360 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258724 9.408739 9.522624 8.511984 7.226623 43 H 7.750193 9.004270 9.370706 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009016 3.572622 0.000000 35 H 13.357583 5.625499 7.020642 4.248600 0.000000 36 H 8.610218 6.654041 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289203 6.989747 10.101459 38 H 4.566884 12.443505 9.311929 8.855091 11.466983 39 H 2.665426 14.557949 11.648802 11.033979 13.189435 40 H 2.667060 13.165945 11.391362 10.310404 11.146970 41 H 4.582931 10.755168 8.959054 7.905246 9.018613 42 H 10.845855 4.578993 3.826620 4.525709 6.122093 43 H 10.746819 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313434 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424137 10.335903 8.854397 43 H 3.371640 6.048259 7.698150 9.818787 9.106270 41 42 43 41 H 0.000000 42 H 6.495012 0.000000 43 H 6.738160 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426475650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074565385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000025 0.000014 -0.000007 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1877 1789. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001124 -0.000000273 -0.000000543 2 9 -0.000001786 0.000002789 0.000000660 3 9 0.000000984 0.000000028 0.000000394 4 8 -0.000001616 0.000000080 -0.000000584 5 1 -0.000001722 0.000000666 -0.000000357 6 7 -0.000002440 -0.000000394 -0.000001116 7 7 -0.000000933 -0.000000607 -0.000000647 8 7 -0.000001215 -0.000000712 -0.000000800 9 7 0.000000626 -0.000000294 0.000000125 10 7 0.000003667 -0.000000760 0.000001070 11 6 -0.000001640 -0.000000393 -0.000000826 12 6 -0.000002211 -0.000000603 -0.000001202 13 6 -0.000000645 -0.000000910 -0.000000729 14 6 -0.000000679 -0.000000029 -0.000000344 15 6 -0.000000543 0.000000692 0.000000150 16 6 -0.000001231 0.000001442 0.000000238 17 6 -0.000001093 0.000002095 0.000000580 18 6 -0.000000237 0.000002140 0.000000932 19 6 0.000000447 0.000001477 0.000000841 20 6 0.000000236 0.000000669 0.000000447 21 6 0.000000006 -0.000000148 -0.000000021 22 6 -0.000000102 -0.000000203 -0.000000137 23 6 -0.000000561 -0.000000359 -0.000000400 24 6 0.000000416 -0.000000369 -0.000000068 25 6 0.000001079 -0.000000477 0.000000209 26 6 0.000000854 -0.000000602 0.000000037 27 6 0.000001510 -0.000000693 0.000000266 28 6 0.000002415 -0.000000604 0.000000679 29 6 0.000002677 -0.000000475 0.000000797 30 6 0.000002002 -0.000000391 0.000000584 31 6 0.000003131 -0.000000701 0.000000869 32 1 -0.000001612 -0.000000237 -0.000000740 33 1 -0.000002591 -0.000000665 -0.000001339 34 1 -0.000001919 0.000001461 -0.000000045 35 1 -0.000000134 0.000002709 0.000001266 36 1 0.000000721 -0.000000207 0.000000182 37 1 -0.000000908 -0.000000419 -0.000000570 38 1 0.000000145 -0.000000642 -0.000000250 39 1 0.000001333 -0.000000780 0.000000140 40 1 0.000003374 -0.000000437 0.000001104 41 1 0.000002178 -0.000000304 0.000000706 42 1 0.000000032 -0.000001132 -0.000000531 43 1 -0.000000891 -0.000001423 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000014 Search for a local minimum. Step number 133 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 1.73D-11 DEPred=-1.46D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.60851405D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 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1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00004 -0.00004 -3.08828 D80 0.05442 -0.00000 0.00000 -0.00004 -0.00004 0.05438 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.175118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233354 5.344308 7.762076 2 9 0 -0.192804 7.364490 1.408832 3 9 0 2.988632 10.101257 4.849799 4 8 0 2.753316 5.899695 5.089462 5 1 0 1.810228 5.708268 5.017226 6 7 0 4.879505 6.223230 1.535619 7 7 0 4.822754 8.231670 2.565757 8 7 0 4.702746 7.230424 3.465410 9 7 0 1.899197 7.717134 8.766762 10 7 0 -0.129072 9.168658 15.927183 11 6 0 4.929750 7.575342 1.428890 12 6 0 4.726996 6.045093 2.832376 13 6 0 4.435485 7.514599 4.850573 14 6 0 2.939407 7.292769 5.172215 15 6 0 2.056324 8.057330 4.144993 16 6 0 1.276532 7.346194 3.234060 17 6 0 0.555191 8.056937 2.292437 18 6 0 0.538577 9.448498 2.268191 19 6 0 1.343672 10.156657 3.144543 20 6 0 2.093872 9.443095 4.035544 21 6 0 2.584514 7.821475 6.499730 22 6 0 2.229487 7.105357 7.620684 23 6 0 1.796169 5.502946 9.373473 24 6 0 1.660170 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084658 6.438177 12.147072 27 6 0 0.722374 6.908533 13.395440 28 6 0 0.550622 8.280953 13.594275 29 6 0 0.744835 9.175774 12.537580 30 6 0 1.106546 8.695421 11.294143 31 6 0 0.175597 8.770775 14.882158 32 1 0 5.055364 8.089321 0.490446 33 1 0 4.634196 5.108358 3.353481 34 1 0 1.258250 6.267558 3.202146 35 1 0 -0.146292 9.934171 1.579244 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648518 4.628800 9.985848 38 1 0 1.217850 5.374845 12.012002 39 1 0 0.573393 6.221110 14.214726 40 1 0 0.611214 10.235631 12.696375 41 1 0 1.258326 9.376608 10.470364 42 1 0 4.713461 8.545390 5.033824 43 1 0 5.020862 6.851119 5.483615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094441 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440430 4.153933 4.669822 7 N 6.484102 5.219798 3.475083 4.011206 4.631692 8 N 5.302515 5.311676 3.618895 2.865076 3.618252 9 N 2.598337 7.657673 4.713121 4.189885 4.254700 10 N 9.320712 14.630161 11.545486 11.681201 11.608718 11 C 7.235835 5.126930 4.674484 4.576511 5.108183 12 C 5.568778 5.288830 4.852254 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524945 3.609041 2.354482 2.456260 2.517826 16 C 5.042419 2.343233 3.623847 2.777728 2.479378 17 C 6.331788 1.348976 4.079336 4.160384 3.809965 18 C 7.063953 2.369917 3.618503 5.045656 4.812859 19 C 6.728436 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417652 6.559730 4.407526 4.361106 24 C 2.557299 8.559283 6.029032 4.879373 4.869718 25 C 3.983313 9.786914 7.035961 6.335607 6.300966 26 C 4.663072 10.853560 8.384120 7.272155 7.203744 27 C 6.038597 12.030139 9.399862 8.609980 8.533378 28 C 6.743146 12.242451 9.258686 9.102422 9.042737 29 C 6.300894 11.314104 8.061832 8.380999 8.349514 30 C 4.997515 10.058780 6.859169 7.001857 6.986983 31 C 8.165207 13.551526 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227162 5.589709 6.057397 33 H 5.025477 5.672012 5.465883 2.679096 3.332076 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059589 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189106 7.623824 5.177871 5.087103 38 H 4.369674 10.880066 8.761951 7.110181 7.027729 39 H 6.720190 12.879647 10.420690 9.387535 9.294449 40 H 7.134682 11.674696 8.199935 9.014104 8.994664 41 H 4.954286 9.394986 5.925355 6.578603 6.595303 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902828 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670151 12.093898 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636936 12.034575 16 C 4.138499 3.715695 3.435967 5.579973 12.900095 17 C 4.757620 4.279875 4.388759 6.621080 13.697096 18 C 5.457350 4.463562 4.867596 6.861511 13.678163 19 C 5.528346 4.018032 4.466450 6.153798 12.905076 20 C 4.937298 3.327855 3.468024 5.039966 12.100738 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453267 7.934176 6.807170 2.298117 7.752104 24 C 8.844085 7.969742 6.992068 1.332971 6.837549 25 C 10.264088 9.270738 8.353273 2.431061 5.370234 26 C 11.271646 10.439903 9.438721 3.704821 4.818496 27 C 12.585974 11.655293 10.702919 4.843905 3.498978 28 C 12.976311 11.827162 10.997165 5.043950 2.586979 29 C 12.118423 10.814713 10.087305 4.204671 3.500453 30 C 10.750616 9.497894 8.738874 2.823650 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986573 4.119273 3.586220 5.785934 13.125075 35 H 6.247530 5.344449 5.863535 7.794850 14.368356 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685674 38 H 11.130232 10.506584 9.414451 4.059819 5.615680 39 H 13.390384 12.561763 11.559328 5.803116 3.480517 40 H 12.604767 11.152683 10.534829 4.841858 3.482036 41 H 10.143294 8.746362 8.095648 2.463094 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000113 3.234047 2.078033 4.612356 11.872696 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847220 5.426263 5.059106 4.341026 2.785909 19 C 4.739896 5.333787 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188158 5.609756 4.707550 5.824909 24 C 8.969161 7.608759 5.669436 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443658 10.009231 8.100964 7.267671 8.221865 27 C 12.702165 11.329645 9.336449 8.525510 9.416472 28 C 12.948793 11.758386 9.598531 8.809875 9.571107 29 C 11.978226 10.947591 8.687375 7.912677 8.567756 30 C 10.639299 9.577755 7.348182 6.542539 7.240137 31 C 14.318570 13.165934 10.970749 10.203241 10.923958 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495486 3.790415 2.785412 2.174664 35 H 5.599365 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915496 6.516600 5.651035 6.785036 38 H 11.429026 9.850323 8.137431 7.309232 8.353957 39 H 13.575323 12.117809 10.211574 9.408161 10.342646 40 H 12.356501 11.480363 9.142520 8.407967 8.942006 41 H 9.923315 9.026047 6.718889 5.936228 6.510577 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272007 2.990417 22 C 4.495398 5.665597 6.082653 5.489165 4.282130 23 C 6.431172 7.629152 8.223986 7.788539 6.641301 24 C 6.545364 7.634425 7.998955 7.393605 6.290130 25 C 7.850298 8.852049 9.098704 8.430209 7.405382 26 C 8.961199 10.000727 10.341786 9.743701 8.708899 27 C 10.185887 11.163488 11.414942 10.771129 9.793502 28 C 10.427597 11.304059 11.386110 10.646318 9.752001 29 C 9.496607 10.307799 10.275080 9.463080 8.612548 30 C 8.173998 9.041149 9.075105 8.282959 7.363497 31 C 11.786419 12.615654 12.637374 11.876728 11.035435 32 H 4.728555 4.847657 5.040744 5.009468 4.813612 33 H 4.036840 5.143754 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287610 8.493295 9.166444 8.800772 7.666935 38 H 8.996773 10.104587 10.582907 10.075385 8.996774 39 H 11.060527 12.062818 12.374852 11.774158 10.784655 40 H 9.915992 10.629759 10.458101 9.580200 8.822493 41 H 7.515784 8.313509 8.234006 7.367728 6.489181 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092600 4.157355 3.788991 2.470722 1.398111 31 C 8.773207 7.727941 6.606858 5.678594 4.211264 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289579 6.667113 7.264850 8.713826 34 H 3.879135 4.600944 6.241735 6.585046 7.952686 35 H 6.010987 7.081350 9.173817 8.918108 9.959509 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183762 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465776 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049761 5.868277 7.063601 43 H 2.812450 3.524696 5.229456 5.430414 6.752144 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424560 13.664112 13.857841 12.841125 11.518697 33 H 9.575744 10.926295 11.472349 10.771196 9.400289 34 H 8.948237 10.227476 10.608998 9.791406 8.449730 35 H 11.198937 12.228310 12.148242 11.020635 9.873367 36 H 6.234690 7.305144 7.293880 6.206545 4.909627 37 H 2.874486 4.204788 5.250175 5.291781 4.306132 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258743 9.408757 9.522630 8.511975 7.226613 43 H 7.750218 9.004293 9.370714 8.570114 7.244692 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994203 5.009013 3.572626 0.000000 35 H 13.357568 5.625494 7.020644 4.248599 0.000000 36 H 8.610217 6.654039 5.401521 4.512158 5.828830 37 H 6.580220 10.665105 7.289207 6.989739 10.101450 38 H 4.566884 12.443518 9.311950 8.855062 11.466942 39 H 2.665426 14.557958 11.648819 11.033952 13.189396 40 H 2.667060 13.165934 11.391355 10.310414 11.146986 41 H 4.582931 10.755156 8.959044 7.905263 9.018639 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746827 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585524 2.201671 0.000000 39 H 8.302039 4.644863 2.446116 0.000000 40 H 6.531072 6.313438 4.946070 4.292225 0.000000 41 H 4.104120 4.788390 4.288635 4.944345 2.472205 42 H 2.671270 7.018269 8.424168 10.335928 8.854379 43 H 3.371640 6.048265 7.698189 9.818819 9.106252 41 42 43 41 H 0.000000 42 H 6.494986 0.000000 43 H 6.738134 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428538721 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076628423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000042 -0.000023 0.000013 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2537 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001152 -0.000000209 -0.000000582 2 9 -0.000001780 0.000002786 0.000000636 3 9 0.000000896 -0.000000054 0.000000333 4 8 -0.000001541 0.000000069 -0.000000582 5 1 -0.000001749 0.000000688 -0.000000337 6 7 -0.000002475 -0.000000360 -0.000001183 7 7 -0.000000850 -0.000000583 -0.000000625 8 7 -0.000001312 -0.000000783 -0.000000925 9 7 0.000000648 -0.000000266 0.000000082 10 7 0.000003688 -0.000000764 0.000001054 11 6 -0.000001660 -0.000000381 -0.000000838 12 6 -0.000002114 -0.000000592 -0.000001038 13 6 -0.000000693 -0.000000912 -0.000000653 14 6 -0.000000742 -0.000000083 -0.000000249 15 6 -0.000000524 0.000000751 0.000000147 16 6 -0.000001270 0.000001434 0.000000167 17 6 -0.000001086 0.000002154 0.000000617 18 6 -0.000000239 0.000002100 0.000000945 19 6 0.000000460 0.000001355 0.000000871 20 6 0.000000351 0.000000816 0.000000488 21 6 0.000000046 -0.000000182 -0.000000158 22 6 -0.000000064 -0.000000237 -0.000000124 23 6 -0.000000541 -0.000000387 -0.000000396 24 6 0.000000351 -0.000000385 0.000000029 25 6 0.000001094 -0.000000435 0.000000189 26 6 0.000000853 -0.000000598 0.000000056 27 6 0.000001529 -0.000000652 0.000000266 28 6 0.000002446 -0.000000642 0.000000609 29 6 0.000002652 -0.000000488 0.000000821 30 6 0.000001994 -0.000000423 0.000000574 31 6 0.000003086 -0.000000681 0.000000919 32 1 -0.000001608 -0.000000240 -0.000000751 33 1 -0.000002610 -0.000000679 -0.000001337 34 1 -0.000001939 0.000001456 -0.000000055 35 1 -0.000000151 0.000002729 0.000001251 36 1 0.000000723 -0.000000176 0.000000199 37 1 -0.000000918 -0.000000432 -0.000000547 38 1 0.000000168 -0.000000657 -0.000000259 39 1 0.000001342 -0.000000785 0.000000152 40 1 0.000003364 -0.000000435 0.000001105 41 1 0.000002164 -0.000000296 0.000000700 42 1 0.000000030 -0.000001115 -0.000000531 43 1 -0.000000868 -0.000001426 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000018 Search for a local minimum. Step number 134 out of a maximum of 236 All quantities 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= -2.46D-11 DEPred=-4.18D-12 R= 5.88D+00 Trust test= 5.88D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.51137078D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00005 0.00005 -3.08823 D80 0.05438 0.00000 0.00000 0.00004 0.00004 0.05442 D81 0.06365 0.00000 0.00000 0.00005 0.00005 0.06370 D82 -3.07688 0.00000 0.00000 0.00005 0.00005 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.392201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233336 5.344307 7.762073 2 9 0 -0.192796 7.364511 1.408818 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753300 5.899694 5.089459 5 1 0 1.810211 5.708273 5.017221 6 7 0 4.879506 6.223220 1.535624 7 7 0 4.822765 8.231660 2.565764 8 7 0 4.702744 7.230413 3.465415 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129057 9.168655 15.927189 11 6 0 4.929761 7.575332 1.428896 12 6 0 4.726989 6.045084 2.832380 13 6 0 4.435480 7.514589 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056952 2.292427 18 6 0 0.538592 9.448514 2.268183 19 6 0 1.343688 10.156667 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584506 7.821474 6.499728 22 6 0 2.229476 7.105357 7.620682 23 6 0 1.796154 5.502946 9.373470 24 6 0 1.660163 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084707 6.438181 12.147084 27 6 0 0.722427 6.908536 13.395455 28 6 0 0.550628 8.280952 13.594278 29 6 0 0.744790 9.175769 12.537571 30 6 0 1.106497 8.695417 11.294132 31 6 0 0.175607 8.770773 14.882163 32 1 0 5.055385 8.089312 0.490454 33 1 0 4.634178 5.108349 3.353484 34 1 0 1.258244 6.267569 3.202137 35 1 0 -0.146272 9.934192 1.579235 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648497 4.628801 9.985846 38 1 0 1.217939 5.374852 12.012023 39 1 0 0.573486 6.221116 14.214750 40 1 0 0.611133 10.235623 12.696358 41 1 0 1.258238 9.376601 10.470344 42 1 0 4.713460 8.545379 5.033830 43 1 0 5.020851 6.851105 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219801 3.475086 4.011208 4.631695 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576513 5.108187 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029031 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300968 26 C 4.663071 10.853592 8.384116 7.272155 7.203754 27 C 6.038596 12.030171 9.399860 8.609980 8.533387 28 C 6.743145 12.242467 9.258687 9.102423 9.042739 29 C 6.300893 11.314101 8.061835 8.380999 8.349510 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551543 10.503885 10.525428 10.457911 32 H 8.268945 5.377000 5.227165 5.589711 6.057402 33 H 5.025473 5.672008 5.465882 2.679093 3.332075 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623823 5.177872 5.087105 38 H 4.369672 10.880113 8.761945 7.110181 7.027745 39 H 6.720189 12.879691 10.420686 9.387536 9.294462 40 H 7.134681 11.674679 8.199941 9.014103 8.994655 41 H 4.954285 9.394960 5.925362 6.578603 6.595290 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715698 3.435967 5.579979 12.900106 17 C 4.757621 4.279878 4.388758 6.621087 13.697110 18 C 5.457352 4.463566 4.867596 6.861517 13.678176 19 C 5.528347 4.018036 4.466450 6.153801 12.905086 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439892 9.438707 3.704820 4.818496 27 C 12.585966 11.655283 10.702906 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043951 2.586979 29 C 12.118427 10.814719 10.087310 4.204672 3.500453 30 C 10.750621 9.497901 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119276 3.586219 5.785940 13.125085 35 H 6.247531 5.344453 5.863536 7.794857 14.368373 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685671 38 H 11.130217 10.506565 9.414429 4.059817 5.615680 39 H 13.390372 12.561749 11.559310 5.803115 3.480517 40 H 12.604776 11.152697 10.534840 4.841860 3.482035 41 H 10.143304 8.746378 8.095664 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234046 2.078033 4.612350 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188155 5.609751 4.707550 5.824913 24 C 8.969160 7.608756 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443649 10.009219 8.100947 7.267669 8.221875 27 C 12.702157 11.329634 9.336434 8.525508 9.416482 28 C 12.948792 11.758382 9.598526 8.809875 9.571112 29 C 11.978232 10.947595 8.687381 7.912679 8.567757 30 C 10.639305 9.577760 7.348189 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516596 5.651035 6.785040 38 H 11.429011 9.850304 8.137404 7.309228 8.353970 39 H 13.575312 12.117793 10.211552 9.408158 10.342659 40 H 12.356512 11.480372 9.142534 8.407970 8.942003 41 H 9.923328 9.026059 6.718909 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082657 5.489168 4.282132 23 C 6.431179 7.629161 8.223994 7.788544 6.641304 24 C 6.545372 7.634434 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098714 8.430216 7.405386 26 C 8.961219 10.000753 10.341810 9.743716 8.708908 27 C 10.185906 11.163514 11.414966 10.771145 9.793511 28 C 10.427607 11.304071 11.386122 10.646327 9.752007 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786429 12.615667 12.637387 11.876737 11.035441 32 H 4.728558 4.847662 5.040750 5.009473 4.813616 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842633 3.901276 2.687327 37 H 7.287617 8.493304 9.166451 8.800777 7.666938 38 H 8.996801 10.104624 10.582941 10.075406 8.996785 39 H 11.060553 12.062852 12.374885 11.774180 10.784667 40 H 9.915983 10.629746 10.458089 9.580193 8.822491 41 H 7.515768 8.313487 8.233985 7.367714 6.489175 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667108 7.264845 8.713821 34 H 3.879137 4.600948 6.241743 6.585053 7.952694 35 H 6.010988 7.081354 9.173825 8.918117 9.959520 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575730 10.926283 11.472344 10.771198 9.400292 34 H 8.948258 10.227496 10.609007 9.791404 8.449726 35 H 11.198966 12.228339 12.148257 11.020632 9.873360 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258724 9.408739 9.522624 8.511984 7.226623 43 H 7.750193 9.004269 9.370706 8.570121 7.244701 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994213 5.009016 3.572622 0.000000 35 H 13.357583 5.625500 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289203 6.989747 10.101459 38 H 4.566885 12.443505 9.311928 8.855092 11.466983 39 H 2.665426 14.557949 11.648802 11.033980 13.189436 40 H 2.667060 13.165945 11.391362 10.310404 11.146970 41 H 4.582931 10.755168 8.959054 7.905247 9.018613 42 H 10.845854 4.578993 3.826620 4.525709 6.122093 43 H 10.746818 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313434 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018265 8.424136 10.335902 8.854397 43 H 3.371640 6.048259 7.698149 9.818786 9.106270 41 42 43 41 H 0.000000 42 H 6.495012 0.000000 43 H 6.738160 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426205969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074295712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000043 0.000023 -0.000013 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3100 2945. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001117 -0.000000291 -0.000000545 2 9 -0.000001788 0.000002789 0.000000665 3 9 0.000000991 0.000000036 0.000000396 4 8 -0.000001641 0.000000080 -0.000000589 5 1 -0.000001712 0.000000664 -0.000000362 6 7 -0.000002430 -0.000000405 -0.000001099 7 7 -0.000000954 -0.000000608 -0.000000654 8 7 -0.000001192 -0.000000695 -0.000000767 9 7 0.000000620 -0.000000306 0.000000140 10 7 0.000003661 -0.000000757 0.000001078 11 6 -0.000001634 -0.000000395 -0.000000823 12 6 -0.000002236 -0.000000610 -0.000001244 13 6 -0.000000629 -0.000000903 -0.000000745 14 6 -0.000000664 -0.000000033 -0.000000357 15 6 -0.000000546 0.000000709 0.000000148 16 6 -0.000001228 0.000001440 0.000000247 17 6 -0.000001097 0.000002067 0.000000571 18 6 -0.000000236 0.000002155 0.000000924 19 6 0.000000465 0.000001490 0.000000857 20 6 0.000000217 0.000000650 0.000000444 21 6 -0.000000004 -0.000000142 0.000000017 22 6 -0.000000110 -0.000000187 -0.000000146 23 6 -0.000000564 -0.000000351 -0.000000393 24 6 0.000000434 -0.000000362 -0.000000091 25 6 0.000001073 -0.000000488 0.000000212 26 6 0.000000853 -0.000000599 0.000000034 27 6 0.000001507 -0.000000703 0.000000265 28 6 0.000002411 -0.000000594 0.000000686 29 6 0.000002681 -0.000000474 0.000000792 30 6 0.000002001 -0.000000389 0.000000592 31 6 0.000003143 -0.000000709 0.000000851 32 1 -0.000001613 -0.000000237 -0.000000736 33 1 -0.000002587 -0.000000660 -0.000001340 34 1 -0.000001914 0.000001457 -0.000000041 35 1 -0.000000134 0.000002707 0.000001265 36 1 0.000000721 -0.000000214 0.000000176 37 1 -0.000000907 -0.000000415 -0.000000578 38 1 0.000000141 -0.000000637 -0.000000245 39 1 0.000001332 -0.000000778 0.000000139 40 1 0.000003375 -0.000000439 0.000001105 41 1 0.000002181 -0.000000304 0.000000707 42 1 0.000000032 -0.000001136 -0.000000531 43 1 -0.000000899 -0.000001422 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000020 Search for a local minimum. Step number 135 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 5.00D-11 DEPred=-4.39D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.36212843D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00006 -0.00006 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.838917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344308 7.762077 2 9 0 -0.192806 7.364485 1.408835 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753319 5.899695 5.089463 5 1 0 1.810232 5.708267 5.017227 6 7 0 4.879505 6.223232 1.535618 7 7 0 4.822751 8.231672 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129075 9.168659 15.927181 11 6 0 4.929747 7.575344 1.428888 12 6 0 4.726998 6.045096 2.832375 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939409 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234062 17 6 0 0.555189 8.056933 2.292439 18 6 0 0.538573 9.448494 2.268192 19 6 0 1.343668 10.156654 3.144544 20 6 0 2.093870 9.443094 4.035545 21 6 0 2.584516 7.821475 6.499730 22 6 0 2.229489 7.105357 7.620685 23 6 0 1.796172 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084646 6.438177 12.147069 27 6 0 0.722360 6.908532 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744846 9.175776 12.537582 30 6 0 1.106558 8.695422 11.294146 31 6 0 0.175594 8.770776 14.882156 32 1 0 5.055359 8.089324 0.490444 33 1 0 4.634200 5.108361 3.353481 34 1 0 1.258251 6.267556 3.202148 35 1 0 -0.146298 9.934166 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648523 4.628800 9.985849 38 1 0 1.217827 5.374843 12.011996 39 1 0 0.573369 6.221109 14.214720 40 1 0 0.611235 10.235633 12.696380 41 1 0 1.258348 9.376610 10.470369 42 1 0 4.713461 8.545393 5.033823 43 1 0 5.020865 6.851122 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631691 8 N 5.302515 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320713 14.630157 11.545486 11.681201 11.608718 11 C 7.235835 5.126930 4.674483 4.576510 5.108183 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246929 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417649 6.559730 4.407526 4.361105 24 C 2.557299 8.559281 6.029032 4.879373 4.869717 25 C 3.983313 9.786911 7.035961 6.335607 6.300965 26 C 4.663072 10.853552 8.384120 7.272154 7.203741 27 C 6.038597 12.030131 9.399863 8.609980 8.533376 28 C 6.743146 12.242448 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061831 8.380999 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551523 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227161 5.589708 6.057396 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189104 7.623824 5.177871 5.087102 38 H 4.369674 10.880054 8.761953 7.110181 7.027724 39 H 6.720190 12.879636 10.420691 9.387535 9.294445 40 H 7.134682 11.674701 8.199933 9.014104 8.994666 41 H 4.954286 9.394993 5.925353 6.578604 6.595307 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715694 3.435967 5.579972 12.900093 17 C 4.757620 4.279874 4.388759 6.621079 13.697093 18 C 5.457350 4.463561 4.867596 6.861510 13.678159 19 C 5.528345 4.018031 4.466450 6.153797 12.905074 20 C 4.937298 3.327855 3.468024 5.039966 12.100736 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438725 3.704821 4.818496 27 C 12.585976 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119273 3.586220 5.785932 13.125073 35 H 6.247530 5.344449 5.863535 7.794849 14.368352 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685675 38 H 11.130236 10.506589 9.414457 4.059820 5.615680 39 H 13.390387 12.561767 11.559332 5.803117 3.480517 40 H 12.604765 11.152680 10.534825 4.841857 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937498 43 H 4.000112 3.234048 2.078033 4.612357 11.872698 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009234 8.100968 7.267672 8.221862 27 C 12.702166 11.329648 9.336453 8.525510 9.416469 28 C 12.948794 11.758387 9.598532 8.809875 9.571105 29 C 11.978225 10.947590 8.687373 7.912676 8.567756 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429030 9.850328 8.137438 7.309233 8.353953 39 H 13.575326 12.117813 10.211579 9.408161 10.342642 40 H 12.356498 11.480361 9.142517 8.407966 8.942007 41 H 9.923311 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082652 5.489165 4.282130 23 C 6.431171 7.629150 8.223985 7.788538 6.641301 24 C 6.545363 7.634423 7.998953 7.393603 6.290129 25 C 7.850296 8.852047 9.098702 8.430207 7.405381 26 C 8.961194 10.000721 10.341779 9.743696 8.708897 27 C 10.185882 11.163482 11.414936 10.771125 9.793499 28 C 10.427595 11.304056 11.386107 10.646316 9.752000 29 C 9.496608 10.307800 10.275081 9.463080 8.612547 30 C 8.173999 9.041150 9.075106 8.282960 7.363497 31 C 11.786417 12.615651 12.637371 11.876725 11.035433 32 H 4.728554 4.847656 5.040743 5.009467 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493293 9.166442 8.800771 7.666934 38 H 8.996766 10.104577 10.582898 10.075379 8.996771 39 H 11.060520 12.062809 12.374843 11.774153 10.784652 40 H 9.915995 10.629763 10.458105 9.580202 8.822493 41 H 7.515788 8.313514 8.234012 7.367731 6.489182 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241734 6.585044 7.952684 35 H 6.010987 7.081349 9.173815 8.918106 9.959506 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229458 5.430416 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575747 10.926298 11.472350 10.771196 9.400288 34 H 8.948232 10.227471 10.608996 9.791407 8.449732 35 H 11.198930 12.228303 12.148239 11.020636 9.873368 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522631 8.511973 7.226610 43 H 7.750224 9.004298 9.370716 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994201 5.009013 3.572627 0.000000 35 H 13.357564 5.625493 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512157 5.828830 37 H 6.580221 10.665105 7.289208 6.989737 10.101448 38 H 4.566884 12.443521 9.311955 8.855054 11.466932 39 H 2.665426 14.557960 11.648823 11.033946 13.189386 40 H 2.667060 13.165931 11.391353 10.310417 11.146990 41 H 4.582931 10.755152 8.959041 7.905267 9.018645 42 H 10.845861 4.578994 3.826620 4.525709 6.122094 43 H 10.746829 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788391 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424176 10.335934 8.854374 43 H 3.371640 6.048267 7.698200 9.818827 9.106247 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429049756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077139451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000053 -0.000029 0.000016 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2107 1787. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001157 -0.000000198 -0.000000585 2 9 -0.000001779 0.000002786 0.000000632 3 9 0.000000881 -0.000000068 0.000000322 4 8 -0.000001526 0.000000070 -0.000000579 5 1 -0.000001754 0.000000691 -0.000000333 6 7 -0.000002481 -0.000000353 -0.000001197 7 7 -0.000000835 -0.000000581 -0.000000622 8 7 -0.000001328 -0.000000795 -0.000000945 9 7 0.000000653 -0.000000263 0.000000073 10 7 0.000003693 -0.000000765 0.000001051 11 6 -0.000001664 -0.000000380 -0.000000841 12 6 -0.000002097 -0.000000589 -0.000001010 13 6 -0.000000702 -0.000000915 -0.000000638 14 6 -0.000000753 -0.000000092 -0.000000235 15 6 -0.000000524 0.000000759 0.000000144 16 6 -0.000001274 0.000001435 0.000000157 17 6 -0.000001084 0.000002168 0.000000623 18 6 -0.000000240 0.000002091 0.000000948 19 6 0.000000459 0.000001338 0.000000872 20 6 0.000000372 0.000000838 0.000000497 21 6 0.000000053 -0.000000189 -0.000000179 22 6 -0.000000058 -0.000000241 -0.000000121 23 6 -0.000000541 -0.000000391 -0.000000397 24 6 0.000000336 -0.000000388 0.000000045 25 6 0.000001099 -0.000000429 0.000000187 26 6 0.000000854 -0.000000597 0.000000056 27 6 0.000001533 -0.000000648 0.000000267 28 6 0.000002450 -0.000000649 0.000000599 29 6 0.000002647 -0.000000487 0.000000823 30 6 0.000001993 -0.000000427 0.000000571 31 6 0.000003077 -0.000000675 0.000000931 32 1 -0.000001606 -0.000000240 -0.000000753 33 1 -0.000002614 -0.000000682 -0.000001336 34 1 -0.000001943 0.000001457 -0.000000058 35 1 -0.000000152 0.000002732 0.000001250 36 1 0.000000723 -0.000000171 0.000000202 37 1 -0.000000918 -0.000000434 -0.000000542 38 1 0.000000173 -0.000000661 -0.000000261 39 1 0.000001344 -0.000000785 0.000000154 40 1 0.000003362 -0.000000434 0.000001105 41 1 0.000002161 -0.000000295 0.000000699 42 1 0.000000030 -0.000001112 -0.000000531 43 1 -0.000000863 -0.000001426 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000024 Search for a local minimum. Step number 136 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -5.05D-11 DEPred=-6.84D-12 R= 7.38D+00 Trust test= 7.38D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.61483976D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 0.00000 0.00000 3.03192 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00001 0.00001 1.75961 D21 -0.34794 0.00000 0.00000 0.00001 0.00001 -0.34793 D22 -2.44059 0.00000 0.00000 0.00001 0.00001 -2.44058 D23 -1.24438 -0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10583 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.886074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233332 5.344307 7.762072 2 9 0 -0.192795 7.364515 1.408815 3 9 0 2.988642 10.101255 4.849803 4 8 0 2.753297 5.899694 5.089459 5 1 0 1.810208 5.708274 5.017220 6 7 0 4.879506 6.223219 1.535625 7 7 0 4.822767 8.231658 2.565766 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899190 7.717134 8.766761 10 7 0 -0.129054 9.168655 15.927190 11 6 0 4.929764 7.575331 1.428898 12 6 0 4.726988 6.045082 2.832381 13 6 0 4.435479 7.514587 4.850578 14 6 0 2.939398 7.292767 5.172214 15 6 0 2.056325 8.057336 4.144988 16 6 0 1.276532 7.346206 3.234050 17 6 0 0.555200 8.056955 2.292425 18 6 0 0.538595 9.448517 2.268182 19 6 0 1.343690 10.156668 3.144540 20 6 0 2.093882 9.443100 4.035543 21 6 0 2.584505 7.821474 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084715 6.438182 12.147086 27 6 0 0.722436 6.908536 13.395457 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744782 9.175768 12.537570 30 6 0 1.106489 8.695416 11.294131 31 6 0 0.175609 8.770773 14.882163 32 1 0 5.055389 8.089310 0.490456 33 1 0 4.634175 5.108347 3.353484 34 1 0 1.258243 6.267571 3.202135 35 1 0 -0.146268 9.934195 1.579233 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648493 4.628801 9.985845 38 1 0 1.217954 5.374854 12.012026 39 1 0 0.573502 6.221117 14.214754 40 1 0 0.611119 10.235621 12.696355 41 1 0 1.258223 9.376600 10.470341 42 1 0 4.713460 8.545377 5.033832 43 1 0 5.020849 6.851103 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094449 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801021 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657683 4.713120 4.189885 4.254702 10 N 9.320711 14.630181 11.545488 11.681202 11.608721 11 C 7.235835 5.126934 4.674488 4.576513 5.108188 12 C 5.568775 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042425 2.343233 3.623847 2.777728 2.479381 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063958 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672469 4.150845 2.852210 2.984231 23 C 1.677169 8.417664 6.559729 4.407526 4.361108 24 C 2.557299 8.559296 6.029031 4.879373 4.869720 25 C 3.983313 9.786929 7.035960 6.335607 6.300969 26 C 4.663071 10.853598 8.384116 7.272155 7.203756 27 C 6.038596 12.030176 9.399859 8.609981 8.533389 28 C 6.743145 12.242469 9.258687 9.102423 9.042740 29 C 6.300893 11.314100 8.061836 8.380999 8.349509 30 C 4.997514 10.058772 6.859173 7.001856 6.986976 31 C 8.165206 13.551546 10.503885 10.525428 10.457911 32 H 8.268945 5.377001 5.227166 5.589711 6.057403 33 H 5.025472 5.672007 5.465882 2.679093 3.332074 34 H 4.753551 2.554367 4.517325 2.435675 1.977881 35 H 8.059595 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623823 5.177872 5.087106 38 H 4.369672 10.880122 8.761943 7.110181 7.027748 39 H 6.720189 12.879699 10.420686 9.387536 9.294465 40 H 7.134681 11.674677 8.199942 9.014103 8.994653 41 H 4.954285 9.394955 5.925363 6.578603 6.595288 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520259 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259474 3.190225 2.854673 4.636940 12.034583 16 C 4.138499 3.715698 3.435967 5.579980 12.900108 17 C 4.757621 4.279879 4.388758 6.621088 13.697112 18 C 5.457352 4.463567 4.867597 6.861518 13.678179 19 C 5.528347 4.018037 4.466451 6.153802 12.905088 20 C 4.937300 3.327860 3.468025 5.039969 12.100746 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453265 7.934174 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353268 2.431061 5.370234 26 C 11.271636 10.439890 9.438705 3.704820 4.818496 27 C 12.585965 11.655281 10.702904 4.843904 3.498978 28 C 12.976309 11.827159 10.997161 5.043951 2.586979 29 C 12.118427 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378692 13.174991 12.377793 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986573 4.119276 3.586219 5.785941 13.125087 35 H 6.247532 5.344454 5.863536 7.794858 14.368376 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130215 10.506562 9.414425 4.059816 5.615680 39 H 13.390370 12.561746 11.559307 5.803115 3.480517 40 H 12.604777 11.152699 10.534842 4.841861 3.482035 41 H 10.143306 8.746381 8.095666 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937491 43 H 4.000113 3.234046 2.078033 4.612349 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484914 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771310 5.503597 3.564744 2.556191 3.607865 23 C 8.788090 7.188154 5.609750 4.707550 5.824913 24 C 8.969159 7.608755 5.669430 4.773103 5.746762 25 C 10.325551 9.034229 6.989847 6.140868 7.021121 26 C 11.443648 10.009217 8.100944 7.267669 8.221877 27 C 12.702156 11.329632 9.336431 8.525508 9.416484 28 C 12.948792 11.758382 9.598525 8.809875 9.571114 29 C 11.978233 10.947596 8.687382 7.912680 8.567757 30 C 10.639307 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516596 5.651035 6.785041 38 H 11.429009 9.850300 8.137399 7.309227 8.353973 39 H 13.575310 12.117791 10.211548 9.408158 10.342661 40 H 12.356514 11.480374 9.142536 8.407971 8.942003 41 H 9.923330 9.026061 6.718912 5.936233 6.510569 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495403 5.665602 6.082658 5.489168 4.282132 23 C 6.431181 7.629162 8.223995 7.788545 6.641305 24 C 6.545373 7.634436 7.998964 7.393611 6.290134 25 C 7.850308 8.852062 9.098715 8.430217 7.405387 26 C 8.961223 10.000758 10.341814 9.743719 8.708909 27 C 10.185910 11.163518 11.414970 10.771148 9.793512 28 C 10.427608 11.304074 11.386124 10.646329 9.752008 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075099 8.282956 7.363496 31 C 11.786431 12.615670 12.637390 11.876739 11.035442 32 H 4.728559 4.847663 5.040752 5.009475 4.813617 33 H 4.036836 5.143750 6.065371 6.029634 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287618 8.493305 9.166453 8.800777 7.666939 38 H 8.996806 10.104630 10.582947 10.075410 8.996787 39 H 11.060557 12.062859 12.374890 11.774184 10.784669 40 H 9.915982 10.629744 10.458087 9.580192 8.822491 41 H 7.515766 8.313483 8.233981 7.367712 6.489174 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667107 7.264844 8.713820 34 H 3.879137 4.600949 6.241745 6.585055 7.952696 35 H 6.010989 7.081355 9.173827 8.918118 9.959522 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049755 5.868270 7.063594 43 H 2.812448 3.524691 5.229447 5.430405 6.752134 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857841 12.841132 11.518705 33 H 9.575728 10.926280 11.472343 10.771199 9.400293 34 H 8.948261 10.227499 10.609009 9.791404 8.449726 35 H 11.198971 12.228344 12.148259 11.020631 9.873359 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291777 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864546 3.385280 2.139483 1.079659 42 H 8.258720 9.408735 9.522623 8.511985 7.226624 43 H 7.750188 9.004265 9.370704 8.570122 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994215 5.009017 3.572621 0.000000 35 H 13.357586 5.625502 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989749 10.101460 38 H 4.566885 12.443503 9.311925 8.855098 11.466990 39 H 2.665426 14.557947 11.648798 11.033984 13.189443 40 H 2.667060 13.165947 11.391363 10.310403 11.146968 41 H 4.582931 10.755170 8.959056 7.905244 9.018609 42 H 10.845853 4.578993 3.826620 4.525708 6.122093 43 H 10.746816 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201674 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424131 10.335897 8.854400 43 H 3.371640 6.048258 7.698142 9.818780 9.106273 41 42 43 41 H 0.000000 42 H 6.495016 0.000000 43 H 6.738164 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425700251 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073790004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000061 0.000034 -0.000018 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1748 1250. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2574 1759. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001110 -0.000000310 -0.000000538 2 9 -0.000001789 0.000002790 0.000000672 3 9 0.000001007 0.000000052 0.000000407 4 8 -0.000001663 0.000000080 -0.000000591 5 1 -0.000001704 0.000000659 -0.000000367 6 7 -0.000002420 -0.000000415 -0.000001079 7 7 -0.000000976 -0.000000612 -0.000000661 8 7 -0.000001167 -0.000000676 -0.000000733 9 7 0.000000612 -0.000000315 0.000000156 10 7 0.000003655 -0.000000757 0.000001081 11 6 -0.000001629 -0.000000398 -0.000000818 12 6 -0.000002263 -0.000000616 -0.000001288 13 6 -0.000000615 -0.000000900 -0.000000765 14 6 -0.000000647 -0.000000026 -0.000000379 15 6 -0.000000549 0.000000705 0.000000148 16 6 -0.000001222 0.000001440 0.000000262 17 6 -0.000001101 0.000002046 0.000000561 18 6 -0.000000236 0.000002167 0.000000919 19 6 0.000000468 0.000001517 0.000000858 20 6 0.000000194 0.000000619 0.000000437 21 6 -0.000000015 -0.000000133 0.000000055 22 6 -0.000000120 -0.000000176 -0.000000152 23 6 -0.000000569 -0.000000340 -0.000000391 24 6 0.000000454 -0.000000356 -0.000000115 25 6 0.000001067 -0.000000499 0.000000216 26 6 0.000000854 -0.000000597 0.000000026 27 6 0.000001504 -0.000000719 0.000000263 28 6 0.000002405 -0.000000585 0.000000698 29 6 0.000002688 -0.000000468 0.000000781 30 6 0.000002002 -0.000000386 0.000000596 31 6 0.000003153 -0.000000711 0.000000847 32 1 -0.000001614 -0.000000237 -0.000000733 33 1 -0.000002583 -0.000000656 -0.000001340 34 1 -0.000001908 0.000001456 -0.000000038 35 1 -0.000000131 0.000002703 0.000001267 36 1 0.000000720 -0.000000221 0.000000172 37 1 -0.000000906 -0.000000411 -0.000000585 38 1 0.000000135 -0.000000632 -0.000000241 39 1 0.000001330 -0.000000776 0.000000137 40 1 0.000003376 -0.000000439 0.000001105 41 1 0.000002183 -0.000000306 0.000000708 42 1 0.000000033 -0.000001139 -0.000000532 43 1 -0.000000906 -0.000001422 -0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003655 RMS 0.000001156 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 0.000000028 Search for a local minimum. Step number 137 out of a maximum of 236 All quantities 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= 7.64D-11 DEPred=-8.89D-12 R=-8.60D+00 Trust test=-8.60D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.18525339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00001 -0.00001 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10583 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00008 -0.00008 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00008 -0.00008 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00008 -0.00008 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00207 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.239118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233364 5.344308 7.762078 2 9 0 -0.192808 7.364479 1.408839 3 9 0 2.988628 10.101257 4.849797 4 8 0 2.753323 5.899695 5.089464 5 1 0 1.810236 5.708266 5.017228 6 7 0 4.879505 6.223234 1.535617 7 7 0 4.822749 8.231675 2.565754 8 7 0 4.702747 7.230429 3.465408 9 7 0 1.899200 7.717134 8.766762 10 7 0 -0.129079 9.168659 15.927180 11 6 0 4.929744 7.575347 1.428886 12 6 0 4.727000 6.045098 2.832374 13 6 0 4.435488 7.514604 4.850571 14 6 0 2.939411 7.292770 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276532 7.346189 3.234064 17 6 0 0.555187 8.056929 2.292441 18 6 0 0.538569 9.448490 2.268194 19 6 0 1.343664 10.156652 3.144545 20 6 0 2.093868 9.443093 4.035545 21 6 0 2.584518 7.821476 6.499730 22 6 0 2.229492 7.105357 7.620685 23 6 0 1.796176 5.502946 9.373474 24 6 0 1.660173 6.848507 9.749191 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084633 6.438176 12.147065 27 6 0 0.722347 6.908531 13.395433 28 6 0 0.550619 8.280954 13.594274 29 6 0 0.744858 9.175777 12.537585 30 6 0 1.106571 8.695423 11.294148 31 6 0 0.175592 8.770776 14.882155 32 1 0 5.055354 8.089326 0.490442 33 1 0 4.634205 5.108363 3.353480 34 1 0 1.258253 6.267553 3.202151 35 1 0 -0.146303 9.934160 1.579249 36 1 0 2.592009 8.895556 6.618912 37 1 0 1.648528 4.628800 9.985850 38 1 0 1.217804 5.374841 12.011991 39 1 0 0.573345 6.221108 14.214714 40 1 0 0.611256 10.235635 12.696384 41 1 0 1.258371 9.376611 10.470374 42 1 0 4.713461 8.545396 5.033821 43 1 0 5.020868 6.851126 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475081 4.011205 4.631690 8 N 5.302516 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657670 4.713122 4.189885 4.254700 10 N 9.320713 14.630152 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568780 5.288831 4.852253 3.001832 3.659857 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777727 2.479376 17 C 6.331786 1.348976 4.079336 4.160384 3.809964 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417647 6.559730 4.407526 4.361104 24 C 2.557299 8.559278 6.029033 4.879372 4.869716 25 C 3.983314 9.786908 7.035961 6.335607 6.300965 26 C 4.663072 10.853544 8.384121 7.272154 7.203738 27 C 6.038598 12.030123 9.399863 8.609979 8.533373 28 C 6.743147 12.242444 9.258686 9.102422 9.042736 29 C 6.300894 11.314107 8.061830 8.380999 8.349517 30 C 4.997515 10.058785 6.859167 7.001857 6.986986 31 C 8.165208 13.551519 10.503883 10.525427 10.457907 32 H 8.268944 5.376993 5.227160 5.589707 6.057395 33 H 5.025479 5.672014 5.465883 2.679097 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977876 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189101 7.623824 5.177870 5.087101 38 H 4.369674 10.880042 8.761954 7.110181 7.027720 39 H 6.720190 12.879625 10.420692 9.387534 9.294442 40 H 7.134682 11.674705 8.199932 9.014104 8.994669 41 H 4.954286 9.395000 5.925352 6.578604 6.595310 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183983 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505519 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437968 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670153 12.093901 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190220 2.854673 4.636934 12.034572 16 C 4.138499 3.715694 3.435968 5.579970 12.900090 17 C 4.757620 4.279873 4.388759 6.621077 13.697089 18 C 5.457350 4.463560 4.867596 6.861508 13.678156 19 C 5.528345 4.018030 4.466450 6.153796 12.905071 20 C 4.937298 3.327854 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752105 24 C 8.844086 7.969743 6.992070 1.332971 6.837549 25 C 10.264089 9.270739 8.353275 2.431061 5.370234 26 C 11.271650 10.439908 9.438728 3.704822 4.818496 27 C 12.585978 11.655298 10.702925 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497890 8.738871 2.823649 4.818274 31 C 14.378695 13.174993 12.377800 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986574 4.119273 3.586220 5.785931 13.125070 35 H 6.247529 5.344448 5.863535 7.794847 14.368348 36 H 6.181734 4.673866 4.143966 2.545963 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685676 38 H 11.130240 10.506594 9.414463 4.059820 5.615679 39 H 13.390390 12.561771 11.559337 5.803117 3.480517 40 H 12.604763 11.152677 10.534822 4.841857 3.482036 41 H 10.143288 8.746353 8.095640 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747729 11.937500 43 H 4.000112 3.234048 2.078033 4.612359 11.872701 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081316 3.709437 3.552529 2.554301 1.394127 17 C 4.484908 4.662940 4.679196 3.815961 2.384400 18 C 4.847218 5.426263 5.059106 4.341026 2.785909 19 C 4.739894 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564749 2.556191 3.607861 23 C 8.788092 7.188160 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669439 4.773104 5.746756 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443662 10.009237 8.100973 7.267673 8.221860 27 C 12.702168 11.329651 9.336456 8.525510 9.416467 28 C 12.948794 11.758388 9.598533 8.809875 9.571104 29 C 11.978223 10.947589 8.687372 7.912676 8.567756 30 C 10.639296 9.577753 7.348178 6.542538 7.240138 31 C 14.318571 13.165936 10.970751 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599363 6.359576 6.127692 5.422913 3.867443 36 H 5.843314 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915498 6.516602 5.651035 6.785034 38 H 11.429034 9.850333 8.137445 7.309234 8.353950 39 H 13.575329 12.117817 10.211585 9.408162 10.342639 40 H 12.356495 11.480359 9.142513 8.407965 8.942008 41 H 9.923308 9.026041 6.718879 5.936226 6.510581 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495395 5.665595 6.082651 5.489164 4.282129 23 C 6.431169 7.629148 8.223983 7.788537 6.641300 24 C 6.545361 7.634421 7.998951 7.393602 6.290128 25 C 7.850294 8.852044 9.098699 8.430206 7.405380 26 C 8.961189 10.000714 10.341773 9.743692 8.708895 27 C 10.185877 11.163476 11.414929 10.771121 9.793497 28 C 10.427592 11.304053 11.386104 10.646314 9.751999 29 C 9.496609 10.307801 10.275082 9.463080 8.612547 30 C 8.174000 9.041152 9.075108 8.282961 7.363497 31 C 11.786414 12.615648 12.637368 11.876723 11.035432 32 H 4.728553 4.847655 5.040741 5.009465 4.813610 33 H 4.036842 5.143756 6.065375 6.029638 5.070346 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287606 8.493291 9.166440 8.800770 7.666934 38 H 8.996758 10.104568 10.582889 10.075373 8.996769 39 H 11.060513 12.062800 12.374835 11.774147 10.784649 40 H 9.915997 10.629766 10.458108 9.580203 8.822494 41 H 7.515793 8.313520 8.234017 7.367735 6.489184 42 H 4.060752 5.004498 5.088614 4.185815 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788992 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632611 5.289581 6.667115 7.264852 8.713829 34 H 3.879135 4.600942 6.241732 6.585042 7.952682 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638504 3.393213 40 H 6.936890 6.179000 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659485 2.142594 42 H 2.684278 3.864670 6.049763 5.868280 7.063604 43 H 2.812450 3.524698 5.229460 5.430418 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664114 13.857841 12.841121 11.518694 33 H 9.575750 10.926301 11.472352 10.771195 9.400287 34 H 8.948226 10.227466 10.608994 9.791408 8.449733 35 H 11.198922 12.228295 12.148235 11.020637 9.873370 36 H 6.234692 7.305145 7.293880 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291784 4.306134 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258753 9.408766 9.522632 8.511971 7.226607 43 H 7.750231 9.004304 9.370718 8.570110 7.244687 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994198 5.009012 3.572628 0.000000 35 H 13.357560 5.625491 7.020646 4.248599 0.000000 36 H 8.610217 6.654038 5.401522 4.512157 5.828830 37 H 6.580222 10.665105 7.289209 6.989735 10.101446 38 H 4.566884 12.443524 9.311960 8.855046 11.466921 39 H 2.665426 14.557963 11.648827 11.033939 13.189376 40 H 2.667060 13.165928 11.391351 10.310419 11.146995 41 H 4.582931 10.755149 8.959039 7.905272 9.018652 42 H 10.845862 4.578994 3.826620 4.525710 6.122094 43 H 10.746831 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944344 2.472205 42 H 2.671270 7.018271 8.424184 10.335940 8.854369 43 H 3.371640 6.048268 7.698210 9.818835 9.106243 41 42 43 41 H 0.000000 42 H 6.494973 0.000000 43 H 6.738120 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429620469 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077710155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000072 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001165 -0.000000180 -0.000000591 2 9 -0.000001778 0.000002786 0.000000626 3 9 0.000000857 -0.000000090 0.000000304 4 8 -0.000001503 0.000000069 -0.000000577 5 1 -0.000001761 0.000000696 -0.000000327 6 7 -0.000002490 -0.000000343 -0.000001216 7 7 -0.000000812 -0.000000577 -0.000000617 8 7 -0.000001353 -0.000000814 -0.000000978 9 7 0.000000661 -0.000000254 0.000000059 10 7 0.000003699 -0.000000766 0.000001047 11 6 -0.000001669 -0.000000376 -0.000000845 12 6 -0.000002070 -0.000000585 -0.000000966 13 6 -0.000000717 -0.000000918 -0.000000617 14 6 -0.000000770 -0.000000104 -0.000000213 15 6 -0.000000521 0.000000772 0.000000143 16 6 -0.000001282 0.000001434 0.000000140 17 6 -0.000001081 0.000002187 0.000000632 18 6 -0.000000240 0.000002078 0.000000953 19 6 0.000000459 0.000001307 0.000000875 20 6 0.000000403 0.000000875 0.000000510 21 6 0.000000064 -0.000000197 -0.000000216 22 6 -0.000000048 -0.000000252 -0.000000118 23 6 -0.000000537 -0.000000399 -0.000000398 24 6 0.000000316 -0.000000395 0.000000072 25 6 0.000001105 -0.000000418 0.000000183 26 6 0.000000855 -0.000000596 0.000000061 27 6 0.000001537 -0.000000635 0.000000268 28 6 0.000002457 -0.000000659 0.000000583 29 6 0.000002640 -0.000000491 0.000000831 30 6 0.000001991 -0.000000435 0.000000568 31 6 0.000003066 -0.000000671 0.000000941 32 1 -0.000001605 -0.000000241 -0.000000757 33 1 -0.000002619 -0.000000686 -0.000001336 34 1 -0.000001948 0.000001457 -0.000000062 35 1 -0.000000156 0.000002737 0.000001247 36 1 0.000000724 -0.000000164 0.000000206 37 1 -0.000000920 -0.000000439 -0.000000535 38 1 0.000000179 -0.000000666 -0.000000265 39 1 0.000001346 -0.000000786 0.000000157 40 1 0.000003360 -0.000000434 0.000001105 41 1 0.000002157 -0.000000293 0.000000697 42 1 0.000000029 -0.000001108 -0.000000531 43 1 -0.000000856 -0.000001427 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001155 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 0.000000032 Search for a local minimum. Step number 138 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -3.41D-11 DEPred=-1.24D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.63303672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46045 0.53955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 -0.00000 0.00000 -0.00000 3.33862 R2 3.16939 0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 -0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 -0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 -0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 0.00000 2.51895 R15 2.19014 -0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 -0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 -0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 0.00000 2.03612 R35 2.77332 -0.00000 -0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 0.00000 2.64015 R37 2.64205 -0.00000 -0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R40 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 -0.00000 0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 0.00000 1.55283 A2 1.90694 -0.00000 -0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 -0.00000 0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 -0.00000 0.00000 -0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 -0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 -0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 -0.00000 0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 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0.00000 0.07831 D59 3.13601 -0.00000 -0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 -0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 -0.00000 0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 0.00000 0.08692 D66 -3.01159 0.00000 -0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 -0.00000 0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 -0.00000 0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 -0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 -0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 -0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 -0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 -0.00000 0.00000 0.00189 D76 3.13371 -0.00000 -0.00000 0.00000 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-0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 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 0.000026 0.000004 NO Predicted change in Energy=-1.206670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192801 7.364498 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230420 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129066 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045090 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939404 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346198 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538583 9.448504 2.268188 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084677 6.438179 12.147077 27 6 0 0.722395 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744817 9.175772 12.537577 30 6 0 1.106527 8.695419 11.294139 31 6 0 0.175601 8.770774 14.882160 32 1 0 5.055373 8.089318 0.490449 33 1 0 4.634189 5.108355 3.353482 34 1 0 1.258248 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217885 5.374848 12.012010 39 1 0 0.573430 6.221113 14.214736 40 1 0 0.611182 10.235628 12.696368 41 1 0 1.258291 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801019 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475084 4.011206 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331790 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672464 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786919 7.035961 6.335607 6.300967 26 C 4.663072 10.853573 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102423 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551533 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753546 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880085 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420689 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279876 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678168 19 C 5.528346 4.018034 4.466450 6.153799 12.905080 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438716 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087306 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125079 35 H 6.247531 5.344451 5.863536 7.794853 14.368363 36 H 6.181734 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506577 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559321 5.803116 3.480517 40 H 12.604770 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872693 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564747 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824910 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989851 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702162 11.329641 9.336443 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348184 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199109 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516599 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575319 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936229 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223989 7.788541 6.641303 24 C 6.545367 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961207 10.000738 10.341795 9.743707 8.708903 27 C 10.185895 11.163499 11.414951 10.771135 9.793505 28 C 10.427601 11.304064 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786423 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666936 38 H 8.996784 10.104601 10.582920 10.075393 8.996778 39 H 11.060537 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667111 7.264848 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952689 35 H 6.010988 7.081351 9.173820 8.918111 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063599 43 H 2.812449 3.524694 5.229453 5.430411 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948245 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228322 12.148248 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511978 7.226617 43 H 7.750208 9.004283 9.370711 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357574 5.625497 7.020644 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289206 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855074 11.466959 39 H 2.665426 14.557954 11.648812 11.033963 13.189412 40 H 2.667060 13.165938 11.391358 10.310411 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845858 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313437 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698173 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427484967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075574689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000039 0.000021 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3437 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2478. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2769 97. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000246 -0.000000555 2 9 -0.000001784 0.000002787 0.000000650 3 9 0.000000960 0.000000005 0.000000379 4 8 -0.000001591 0.000000077 -0.000000583 5 1 -0.000001732 0.000000673 -0.000000350 6 7 -0.000002453 -0.000000380 -0.000001140 7 7 -0.000000903 -0.000000601 -0.000000637 8 7 -0.000001252 -0.000000737 -0.000000847 9 7 0.000000634 -0.000000278 0.000000101 10 7 0.000003672 -0.000000759 0.000001071 11 6 -0.000001647 -0.000000390 -0.000000830 12 6 -0.000002173 -0.000000598 -0.000001143 13 6 -0.000000662 -0.000000909 -0.000000702 14 6 -0.000000706 -0.000000043 -0.000000305 15 6 -0.000000535 0.000000706 0.000000150 16 6 -0.000001239 0.000001440 0.000000219 17 6 -0.000001091 0.000002116 0.000000592 18 6 -0.000000239 0.000002128 0.000000935 19 6 0.000000448 0.000001443 0.000000846 20 6 0.000000273 0.000000707 0.000000459 21 6 0.000000021 -0.000000163 -0.000000074 22 6 -0.000000087 -0.000000216 -0.000000134 23 6 -0.000000550 -0.000000377 -0.000000404 24 6 0.000000392 -0.000000378 -0.000000032 25 6 0.000001083 -0.000000459 0.000000203 26 6 0.000000848 -0.000000605 0.000000054 27 6 0.000001510 -0.000000655 0.000000271 28 6 0.000002423 -0.000000614 0.000000667 29 6 0.000002667 -0.000000493 0.000000826 30 6 0.000002000 -0.000000395 0.000000585 31 6 0.000003128 -0.000000710 0.000000844 32 1 -0.000001610 -0.000000238 -0.000000744 33 1 -0.000002598 -0.000000671 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000139 0.000002716 0.000001262 36 1 0.000000722 -0.000000198 0.000000189 37 1 -0.000000913 -0.000000424 -0.000000560 38 1 0.000000152 -0.000000649 -0.000000255 39 1 0.000001335 -0.000000781 0.000000139 40 1 0.000003374 -0.000000439 0.000001102 41 1 0.000002176 -0.000000300 0.000000702 42 1 0.000000032 -0.000001128 -0.000000531 43 1 -0.000000882 -0.000001425 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003672 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000008 Search for a local minimum. Step number 139 out of a maximum of 236 All quantities 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= -4.09D-12 DEPred=-1.21D-11 R= 3.39D-01 Trust test= 3.39D-01 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.25592397D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 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0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08829 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.605547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192805 7.364485 1.408834 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753319 5.899695 5.089463 5 1 0 1.810231 5.708267 5.017227 6 7 0 4.879506 6.223232 1.535618 7 7 0 4.822753 8.231672 2.565756 8 7 0 4.702747 7.230426 3.465410 9 7 0 1.899198 7.717134 8.766762 10 7 0 -0.129074 9.168659 15.927182 11 6 0 4.929749 7.575344 1.428889 12 6 0 4.726999 6.045096 2.832376 13 6 0 4.435486 7.514601 4.850572 14 6 0 2.939408 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234061 17 6 0 0.555189 8.056933 2.292438 18 6 0 0.538574 9.448495 2.268192 19 6 0 1.343668 10.156654 3.144544 20 6 0 2.093870 9.443094 4.035544 21 6 0 2.584515 7.821475 6.499730 22 6 0 2.229488 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084648 6.438177 12.147069 27 6 0 0.722363 6.908532 13.395438 28 6 0 0.550621 8.280954 13.594275 29 6 0 0.744845 9.175775 12.537582 30 6 0 1.106557 8.695422 11.294145 31 6 0 0.175595 8.770776 14.882157 32 1 0 5.055362 8.089324 0.490445 33 1 0 4.634199 5.108361 3.353481 34 1 0 1.258251 6.267556 3.202147 35 1 0 -0.146297 9.934166 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217830 5.374844 12.011997 39 1 0 0.573373 6.221109 14.214721 40 1 0 0.611233 10.235633 12.696379 41 1 0 1.258345 9.376609 10.470369 42 1 0 4.713460 8.545393 5.033824 43 1 0 5.020864 6.851122 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219799 3.475083 4.011206 4.631692 8 N 5.302515 5.311676 3.618894 2.865077 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320712 14.630158 11.545486 11.681201 11.608718 11 C 7.235836 5.126931 4.674484 4.576511 5.108183 12 C 5.568779 5.288831 4.852253 3.001832 3.659858 13 C 4.246928 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777728 2.479378 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887897 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559282 6.029032 4.879373 4.869717 25 C 3.983313 9.786912 7.035961 6.335607 6.300966 26 C 4.663072 10.853554 8.384120 7.272155 7.203741 27 C 6.038597 12.030133 9.399862 8.609980 8.533376 28 C 6.743146 12.242449 9.258686 9.102422 9.042737 29 C 6.300894 11.314107 8.061831 8.381000 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551524 10.503884 10.525427 10.457908 32 H 8.268945 5.376996 5.227161 5.589709 6.057397 33 H 5.025478 5.672012 5.465883 2.679096 3.332077 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189105 7.623824 5.177871 5.087102 38 H 4.369674 10.880057 8.761952 7.110181 7.027725 39 H 6.720190 12.879638 10.420691 9.387535 9.294446 40 H 7.134682 11.674701 8.199934 9.014104 8.994666 41 H 4.954286 9.394993 5.925354 6.578604 6.595307 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636935 12.034575 16 C 4.138499 3.715695 3.435968 5.579972 12.900094 17 C 4.757621 4.279875 4.388759 6.621079 13.697094 18 C 5.457351 4.463563 4.867597 6.861510 13.678160 19 C 5.528346 4.018032 4.466450 6.153797 12.905074 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438724 3.704821 4.818496 27 C 12.585976 11.655295 10.702921 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045382 34 H 3.986574 4.119274 3.586220 5.785933 13.125074 35 H 6.247531 5.344450 5.863536 7.794849 14.368353 36 H 6.181734 4.673867 4.143965 2.545962 9.701689 37 H 9.186287 8.838224 7.655905 3.329687 7.685675 38 H 11.130235 10.506588 9.414456 4.059820 5.615680 39 H 13.390386 12.561766 11.559331 5.803116 3.480517 40 H 12.604765 11.152680 10.534826 4.841858 3.482036 41 H 10.143292 8.746358 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612357 11.872697 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709437 3.552529 2.554301 1.394127 17 C 4.484910 4.662940 4.679196 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443659 10.009233 8.100967 7.267672 8.221863 27 C 12.702166 11.329647 9.336452 8.525510 9.416470 28 C 12.948794 11.758387 9.598531 8.809875 9.571106 29 C 11.978225 10.947590 8.687373 7.912677 8.567757 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165934 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599366 6.359577 6.127692 5.422913 3.867443 36 H 5.843315 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429029 9.850327 8.137436 7.309233 8.353954 39 H 13.575326 12.117812 10.211578 9.408161 10.342643 40 H 12.356499 11.480361 9.142517 8.407966 8.942008 41 H 9.923312 9.026044 6.718885 5.936227 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082653 5.489165 4.282130 23 C 6.431171 7.629151 8.223985 7.788538 6.641301 24 C 6.545363 7.634424 7.998953 7.393603 6.290129 25 C 7.850297 8.852048 9.098702 8.430208 7.405381 26 C 8.961196 10.000722 10.341780 9.743697 8.708897 27 C 10.185884 11.163484 11.414937 10.771125 9.793500 28 C 10.427596 11.304057 11.386108 10.646316 9.752000 29 C 9.496609 10.307801 10.275082 9.463080 8.612548 30 C 8.174000 9.041151 9.075107 8.282960 7.363497 31 C 11.786418 12.615652 12.637372 11.876726 11.035434 32 H 4.728555 4.847657 5.040745 5.009468 4.813612 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493294 9.166443 8.800771 7.666935 38 H 8.996767 10.104579 10.582899 10.075380 8.996772 39 H 11.060522 12.062811 12.374845 11.774154 10.784653 40 H 9.915995 10.629763 10.458105 9.580202 8.822494 41 H 7.515789 8.313514 8.234011 7.367731 6.489182 42 H 4.060752 5.004498 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264851 8.713827 34 H 3.879135 4.600944 6.241734 6.585045 7.952685 35 H 6.010987 7.081349 9.173815 8.918106 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868277 7.063602 43 H 2.812450 3.524696 5.229457 5.430415 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575746 10.926297 11.472350 10.771196 9.400288 34 H 8.948233 10.227472 10.608997 9.791408 8.449732 35 H 11.198931 12.228304 12.148239 11.020637 9.873368 36 H 6.234691 7.305145 7.293880 6.206545 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258747 9.408760 9.522630 8.511973 7.226610 43 H 7.750223 9.004297 9.370715 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994202 5.009013 3.572627 0.000000 35 H 13.357565 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665106 7.289208 6.989738 10.101448 38 H 4.566884 12.443520 9.311954 8.855056 11.466933 39 H 2.665426 14.557960 11.648822 11.033947 13.189388 40 H 2.667060 13.165932 11.391353 10.310417 11.146990 41 H 4.582931 10.755153 8.959042 7.905268 9.018645 42 H 10.845860 4.578994 3.826620 4.525710 6.122095 43 H 10.746828 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424174 10.335932 8.854374 43 H 3.371640 6.048266 7.698197 9.818825 9.106248 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428608575 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076698283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000026 -0.000014 0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001145 -0.000000223 -0.000000583 2 9 -0.000001782 0.000002788 0.000000641 3 9 0.000000893 -0.000000055 0.000000326 4 8 -0.000001562 0.000000070 -0.000000585 5 1 -0.000001738 0.000000687 -0.000000341 6 7 -0.000002466 -0.000000371 -0.000001170 7 7 -0.000000867 -0.000000585 -0.000000633 8 7 -0.000001293 -0.000000769 -0.000000895 9 7 0.000000644 -0.000000275 0.000000096 10 7 0.000003682 -0.000000760 0.000001066 11 6 -0.000001655 -0.000000381 -0.000000835 12 6 -0.000002136 -0.000000599 -0.000001074 13 6 -0.000000680 -0.000000908 -0.000000664 14 6 -0.000000728 -0.000000093 -0.000000260 15 6 -0.000000532 0.000000778 0.000000139 16 6 -0.000001269 0.000001433 0.000000174 17 6 -0.000001088 0.000002129 0.000000609 18 6 -0.000000238 0.000002113 0.000000940 19 6 0.000000479 0.000001359 0.000000889 20 6 0.000000344 0.000000808 0.000000492 21 6 0.000000038 -0.000000176 -0.000000121 22 6 -0.000000071 -0.000000225 -0.000000136 23 6 -0.000000548 -0.000000377 -0.000000390 24 6 0.000000364 -0.000000380 0.000000014 25 6 0.000001091 -0.000000445 0.000000190 26 6 0.000000855 -0.000000598 0.000000053 27 6 0.000001528 -0.000000659 0.000000266 28 6 0.000002438 -0.000000628 0.000000626 29 6 0.000002653 -0.000000488 0.000000816 30 6 0.000001990 -0.000000416 0.000000580 31 6 0.000003100 -0.000000691 0.000000893 32 1 -0.000001608 -0.000000240 -0.000000748 33 1 -0.000002608 -0.000000675 -0.000001338 34 1 -0.000001934 0.000001452 -0.000000053 35 1 -0.000000151 0.000002728 0.000001249 36 1 0.000000723 -0.000000182 0.000000194 37 1 -0.000000917 -0.000000429 -0.000000552 38 1 0.000000166 -0.000000652 -0.000000256 39 1 0.000001343 -0.000000784 0.000000150 40 1 0.000003364 -0.000000438 0.000001103 41 1 0.000002165 -0.000000297 0.000000699 42 1 0.000000030 -0.000001118 -0.000000532 43 1 -0.000000875 -0.000001425 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 Search for a local minimum. Step number 140 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -2.05D-11 DEPred=-1.61D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.04246073D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23471 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.741206D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233338 5.344307 7.762073 2 9 0 -0.192797 7.364507 1.408820 3 9 0 2.988639 10.101255 4.849801 4 8 0 2.753302 5.899694 5.089460 5 1 0 1.810214 5.708272 5.017222 6 7 0 4.879506 6.223222 1.535623 7 7 0 4.822764 8.231662 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129059 9.168656 15.927188 11 6 0 4.929760 7.575334 1.428896 12 6 0 4.726991 6.045085 2.832380 13 6 0 4.435481 7.514591 4.850577 14 6 0 2.939400 7.292768 5.172214 15 6 0 2.056324 8.057334 4.144989 16 6 0 1.276532 7.346203 3.234053 17 6 0 0.555197 8.056950 2.292428 18 6 0 0.538590 9.448511 2.268184 19 6 0 1.343685 10.156665 3.144540 20 6 0 2.093879 9.443099 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229478 7.105357 7.620683 23 6 0 1.796157 5.502946 9.373471 24 6 0 1.660164 6.848508 9.749189 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084699 6.438180 12.147082 27 6 0 0.722418 6.908535 13.395452 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744798 9.175770 12.537573 30 6 0 1.106506 8.695417 11.294134 31 6 0 0.175606 8.770773 14.882162 32 1 0 5.055382 8.089314 0.490453 33 1 0 4.634181 5.108351 3.353483 34 1 0 1.258245 6.267567 3.202138 35 1 0 -0.146275 9.934188 1.579236 36 1 0 2.592005 8.895555 6.618911 37 1 0 1.648500 4.628801 9.985846 38 1 0 1.217924 5.374851 12.012019 39 1 0 0.573470 6.221115 14.214746 40 1 0 0.611147 10.235624 12.696361 41 1 0 1.258253 9.376602 10.470348 42 1 0 4.713460 8.545381 5.033830 43 1 0 5.020853 6.851107 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440432 4.153934 4.669825 7 N 6.484102 5.219801 3.475086 4.011207 4.631695 8 N 5.302513 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657680 4.713120 4.189885 4.254702 10 N 9.320711 14.630175 11.545487 11.681202 11.608720 11 C 7.235835 5.126933 4.674487 4.576513 5.108187 12 C 5.568776 5.288829 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963812 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063956 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417661 6.559729 4.407526 4.361108 24 C 2.557299 8.559293 6.029031 4.879373 4.869719 25 C 3.983313 9.786925 7.035961 6.335607 6.300968 26 C 4.663071 10.853587 8.384117 7.272155 7.203752 27 C 6.038597 12.030166 9.399860 8.609980 8.533386 28 C 6.743145 12.242465 9.258687 9.102423 9.042739 29 C 6.300893 11.314102 8.061835 8.380999 8.349511 30 C 4.997514 10.058775 6.859171 7.001857 6.986978 31 C 8.165206 13.551541 10.503885 10.525428 10.457910 32 H 8.268945 5.377000 5.227165 5.589711 6.057402 33 H 5.025474 5.672008 5.465882 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059593 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189116 7.623823 5.177872 5.087105 38 H 4.369673 10.880106 8.761945 7.110181 7.027742 39 H 6.720189 12.879684 10.420687 9.387536 9.294460 40 H 7.134681 11.674683 8.199940 9.014104 8.994657 41 H 4.954285 9.394965 5.925361 6.578603 6.595293 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902824 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034581 16 C 4.138499 3.715698 3.435967 5.579978 12.900105 17 C 4.757621 4.279878 4.388759 6.621086 13.697108 18 C 5.457352 4.463566 4.867597 6.861516 13.678174 19 C 5.528347 4.018036 4.466451 6.153801 12.905085 20 C 4.937299 3.327859 3.468024 5.039968 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453266 7.934174 6.807167 2.298117 7.752103 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264087 9.270736 8.353270 2.431061 5.370234 26 C 11.271639 10.439893 9.438710 3.704820 4.818496 27 C 12.585968 11.655285 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814718 10.087309 4.204672 3.500453 30 C 10.750620 9.497900 8.738879 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986574 4.119276 3.586219 5.785939 13.125084 35 H 6.247532 5.344453 5.863536 7.794856 14.368370 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685671 38 H 11.130220 10.506568 9.414432 4.059817 5.615680 39 H 13.390374 12.561751 11.559313 5.803116 3.480517 40 H 12.604774 11.152694 10.534838 4.841860 3.482035 41 H 10.143302 8.746375 8.095661 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000112 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709436 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426263 5.059107 4.341026 2.785909 19 C 4.739899 5.333787 4.410252 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607864 23 C 8.788091 7.188155 5.609752 4.707550 5.824912 24 C 8.969160 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034231 6.989848 6.140868 7.021120 26 C 11.443651 10.009221 8.100950 7.267670 8.221873 27 C 12.702158 11.329636 9.336436 8.525508 9.416481 28 C 12.948793 11.758383 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639304 9.577759 7.348188 6.542540 7.240137 31 C 14.318569 13.165931 10.970744 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309342 3.996039 34 H 4.281900 3.495485 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915494 6.516597 5.651035 6.785040 38 H 11.429014 9.850307 8.137408 7.309228 8.353968 39 H 13.575314 12.117796 10.211556 9.408159 10.342657 40 H 12.356510 11.480371 9.142531 8.407970 8.942004 41 H 9.923325 9.026057 6.718905 5.936231 6.510572 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489167 4.282132 23 C 6.431179 7.629159 8.223993 7.788543 6.641304 24 C 6.545371 7.634433 7.998961 7.393609 6.290133 25 C 7.850306 8.852058 9.098712 8.430215 7.405385 26 C 8.961216 10.000749 10.341806 9.743714 8.708906 27 C 10.185904 11.163510 11.414962 10.771142 9.793509 28 C 10.427605 11.304070 11.386120 10.646326 9.752006 29 C 9.496607 10.307797 10.275079 9.463080 8.612549 30 C 8.173996 9.041144 9.075101 8.282957 7.363497 31 C 11.786428 12.615666 12.637385 11.876736 11.035440 32 H 4.728558 4.847662 5.040750 5.009473 4.813616 33 H 4.036837 5.143751 6.065372 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842633 3.901276 2.687327 37 H 7.287616 8.493303 9.166450 8.800776 7.666938 38 H 8.996797 10.104618 10.582935 10.075402 8.996783 39 H 11.060549 12.062847 12.374879 11.774176 10.784665 40 H 9.915985 10.629749 10.458091 9.580194 8.822492 41 H 7.515771 8.313491 8.233989 7.367717 6.489176 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960498 3.745548 2.413854 30 C 5.092602 4.157356 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289577 6.667108 7.264846 8.713822 34 H 3.879137 4.600948 6.241742 6.585052 7.952693 35 H 6.010988 7.081353 9.173824 8.918115 9.959519 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868272 7.063596 43 H 2.812449 3.524692 5.229450 5.430407 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664107 13.857841 12.841130 11.518703 33 H 9.575732 10.926284 11.472344 10.771198 9.400291 34 H 8.948255 10.227493 10.609006 9.791405 8.449727 35 H 11.198961 12.228335 12.148255 11.020633 9.873361 36 H 6.234688 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306129 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258727 9.408741 9.522624 8.511982 7.226621 43 H 7.750196 9.004273 9.370707 8.570120 7.244699 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994212 5.009016 3.572622 0.000000 35 H 13.357581 5.625500 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289204 6.989746 10.101457 38 H 4.566884 12.443507 9.311932 8.855088 11.466976 39 H 2.665426 14.557950 11.648804 11.033975 13.189430 40 H 2.667060 13.165943 11.391361 10.310407 11.146973 41 H 4.582931 10.755166 8.959052 7.905250 9.018618 42 H 10.845855 4.578993 3.826620 4.525709 6.122094 43 H 10.746819 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104127 4.788387 4.288635 4.944345 2.472205 42 H 2.671269 7.018265 8.424141 10.335906 8.854393 43 H 3.371640 6.048260 7.698155 9.818791 9.106266 41 42 43 41 H 0.000000 42 H 6.495007 0.000000 43 H 6.738155 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426401954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074491696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000045 0.000025 -0.000013 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2330 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001117 -0.000000294 -0.000000541 2 9 -0.000001788 0.000002790 0.000000666 3 9 0.000000984 0.000000030 0.000000388 4 8 -0.000001642 0.000000081 -0.000000587 5 1 -0.000001710 0.000000664 -0.000000362 6 7 -0.000002429 -0.000000406 -0.000001098 7 7 -0.000000956 -0.000000609 -0.000000657 8 7 -0.000001189 -0.000000694 -0.000000762 9 7 0.000000619 -0.000000310 0.000000146 10 7 0.000003662 -0.000000759 0.000001075 11 6 -0.000001634 -0.000000395 -0.000000823 12 6 -0.000002240 -0.000000612 -0.000001248 13 6 -0.000000628 -0.000000905 -0.000000745 14 6 -0.000000661 -0.000000038 -0.000000362 15 6 -0.000000549 0.000000718 0.000000145 16 6 -0.000001229 0.000001439 0.000000247 17 6 -0.000001098 0.000002065 0.000000569 18 6 -0.000000236 0.000002154 0.000000923 19 6 0.000000469 0.000001492 0.000000861 20 6 0.000000224 0.000000655 0.000000452 21 6 -0.000000005 -0.000000140 0.000000025 22 6 -0.000000111 -0.000000186 -0.000000149 23 6 -0.000000569 -0.000000344 -0.000000392 24 6 0.000000434 -0.000000362 -0.000000091 25 6 0.000001074 -0.000000491 0.000000212 26 6 0.000000857 -0.000000594 0.000000026 27 6 0.000001510 -0.000000715 0.000000262 28 6 0.000002411 -0.000000594 0.000000682 29 6 0.000002682 -0.000000467 0.000000781 30 6 0.000002000 -0.000000393 0.000000590 31 6 0.000003138 -0.000000701 0.000000870 32 1 -0.000001612 -0.000000238 -0.000000736 33 1 -0.000002587 -0.000000660 -0.000001340 34 1 -0.000001913 0.000001456 -0.000000041 35 1 -0.000000133 0.000002707 0.000001264 36 1 0.000000721 -0.000000214 0.000000175 37 1 -0.000000906 -0.000000415 -0.000000578 38 1 0.000000141 -0.000000636 -0.000000244 39 1 0.000001333 -0.000000778 0.000000141 40 1 0.000003373 -0.000000438 0.000001105 41 1 0.000002179 -0.000000305 0.000000708 42 1 0.000000032 -0.000001136 -0.000000532 43 1 -0.000000899 -0.000001422 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000019 Search for a local minimum. Step number 141 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 1.32D-11 DEPred=-4.74D-12 R=-2.78D+00 Trust test=-2.78D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.08265363D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000030 0.000004 NO Predicted change in Energy=-4.872436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192805 7.364485 1.408834 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753319 5.899695 5.089463 5 1 0 1.810231 5.708267 5.017227 6 7 0 4.879506 6.223232 1.535618 7 7 0 4.822752 8.231672 2.565756 8 7 0 4.702746 7.230426 3.465410 9 7 0 1.899198 7.717134 8.766762 10 7 0 -0.129075 9.168659 15.927181 11 6 0 4.929748 7.575344 1.428889 12 6 0 4.726998 6.045096 2.832376 13 6 0 4.435486 7.514601 4.850572 14 6 0 2.939408 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234061 17 6 0 0.555189 8.056933 2.292438 18 6 0 0.538574 9.448495 2.268192 19 6 0 1.343668 10.156655 3.144544 20 6 0 2.093870 9.443094 4.035544 21 6 0 2.584515 7.821475 6.499730 22 6 0 2.229489 7.105357 7.620685 23 6 0 1.796172 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084647 6.438177 12.147069 27 6 0 0.722362 6.908532 13.395437 28 6 0 0.550621 8.280954 13.594274 29 6 0 0.744845 9.175775 12.537582 30 6 0 1.106557 8.695422 11.294145 31 6 0 0.175595 8.770776 14.882157 32 1 0 5.055361 8.089323 0.490445 33 1 0 4.634200 5.108361 3.353481 34 1 0 1.258251 6.267556 3.202148 35 1 0 -0.146297 9.934166 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217830 5.374843 12.011997 39 1 0 0.573372 6.221109 14.214721 40 1 0 0.611233 10.235633 12.696379 41 1 0 1.258345 9.376609 10.470369 42 1 0 4.713460 8.545393 5.033823 43 1 0 5.020864 6.851122 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219798 3.475083 4.011205 4.631691 8 N 5.302515 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320712 14.630158 11.545486 11.681201 11.608718 11 C 7.235835 5.126931 4.674484 4.576511 5.108183 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559281 6.029032 4.879373 4.869717 25 C 3.983313 9.786912 7.035961 6.335607 6.300966 26 C 4.663072 10.853553 8.384120 7.272154 7.203741 27 C 6.038597 12.030132 9.399862 8.609980 8.533376 28 C 6.743146 12.242449 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061831 8.380999 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551524 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227161 5.589708 6.057396 33 H 5.025478 5.672012 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189104 7.623824 5.177871 5.087102 38 H 4.369674 10.880056 8.761952 7.110181 7.027725 39 H 6.720190 12.879638 10.420691 9.387535 9.294446 40 H 7.134682 11.674701 8.199934 9.014104 8.994666 41 H 4.954286 9.394993 5.925354 6.578604 6.595307 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715695 3.435967 5.579972 12.900094 17 C 4.757620 4.279875 4.388759 6.621079 13.697093 18 C 5.457351 4.463562 4.867596 6.861510 13.678160 19 C 5.528346 4.018032 4.466450 6.153797 12.905074 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438724 3.704821 4.818496 27 C 12.585976 11.655295 10.702921 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174993 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045382 34 H 3.986574 4.119273 3.586220 5.785933 13.125073 35 H 6.247530 5.344449 5.863535 7.794849 14.368353 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685675 38 H 11.130236 10.506588 9.414456 4.059820 5.615680 39 H 13.390386 12.561766 11.559332 5.803116 3.480517 40 H 12.604765 11.152680 10.534826 4.841858 3.482036 41 H 10.143291 8.746358 8.095644 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612357 11.872698 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034234 6.989854 6.140868 7.021115 26 C 11.443659 10.009233 8.100968 7.267672 8.221863 27 C 12.702166 11.329647 9.336452 8.525510 9.416470 28 C 12.948794 11.758387 9.598532 8.809875 9.571106 29 C 11.978225 10.947590 8.687373 7.912677 8.567756 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165935 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599365 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429030 9.850327 8.137437 7.309233 8.353954 39 H 13.575326 12.117812 10.211578 9.408161 10.342643 40 H 12.356499 11.480361 9.142517 8.407966 8.942007 41 H 9.923312 9.026044 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082653 5.489165 4.282130 23 C 6.431171 7.629151 8.223985 7.788538 6.641301 24 C 6.545363 7.634424 7.998953 7.393604 6.290129 25 C 7.850297 8.852048 9.098702 8.430208 7.405381 26 C 8.961195 10.000722 10.341780 9.743697 8.708897 27 C 10.185883 11.163483 11.414937 10.771125 9.793500 28 C 10.427595 11.304057 11.386107 10.646316 9.752000 29 C 9.496608 10.307800 10.275081 9.463080 8.612548 30 C 8.174000 9.041150 9.075106 8.282960 7.363497 31 C 11.786417 12.615652 12.637372 11.876726 11.035433 32 H 4.728554 4.847656 5.040744 5.009467 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493294 9.166443 8.800771 7.666935 38 H 8.996767 10.104579 10.582899 10.075380 8.996772 39 H 11.060521 12.062811 12.374845 11.774154 10.784653 40 H 9.915995 10.629763 10.458105 9.580202 8.822493 41 H 7.515788 8.313514 8.234011 7.367731 6.489182 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394620 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264850 8.713827 34 H 3.879135 4.600943 6.241734 6.585044 7.952684 35 H 6.010987 7.081349 9.173815 8.918106 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229457 5.430415 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575746 10.926297 11.472350 10.771196 9.400288 34 H 8.948233 10.227472 10.608997 9.791408 8.449732 35 H 11.198931 12.228304 12.148240 11.020637 9.873368 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258747 9.408760 9.522630 8.511973 7.226610 43 H 7.750223 9.004297 9.370716 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994201 5.009013 3.572627 0.000000 35 H 13.357565 5.625493 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665105 7.289208 6.989738 10.101449 38 H 4.566884 12.443521 9.311954 8.855056 11.466933 39 H 2.665426 14.557960 11.648822 11.033947 13.189388 40 H 2.667060 13.165932 11.391353 10.310417 11.146990 41 H 4.582931 10.755153 8.959042 7.905267 9.018645 42 H 10.845861 4.578994 3.826620 4.525709 6.122094 43 H 10.746828 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424175 10.335933 8.854374 43 H 3.371640 6.048266 7.698198 9.818825 9.106248 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428842449 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076932150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000045 -0.000025 0.000014 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2512. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2897 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2713 1645. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001153 -0.000000205 -0.000000584 2 9 -0.000001780 0.000002787 0.000000635 3 9 0.000000883 -0.000000065 0.000000321 4 8 -0.000001537 0.000000070 -0.000000580 5 1 -0.000001749 0.000000689 -0.000000335 6 7 -0.000002476 -0.000000359 -0.000001188 7 7 -0.000000846 -0.000000584 -0.000000625 8 7 -0.000001314 -0.000000786 -0.000000929 9 7 0.000000651 -0.000000262 0.000000076 10 7 0.000003689 -0.000000762 0.000001058 11 6 -0.000001661 -0.000000380 -0.000000838 12 6 -0.000002111 -0.000000592 -0.000001031 13 6 -0.000000696 -0.000000915 -0.000000648 14 6 -0.000000744 -0.000000089 -0.000000247 15 6 -0.000000528 0.000000763 0.000000141 16 6 -0.000001271 0.000001435 0.000000165 17 6 -0.000001085 0.000002158 0.000000618 18 6 -0.000000237 0.000002099 0.000000947 19 6 0.000000462 0.000001340 0.000000875 20 6 0.000000365 0.000000830 0.000000497 21 6 0.000000048 -0.000000182 -0.000000161 22 6 -0.000000062 -0.000000239 -0.000000127 23 6 -0.000000544 -0.000000387 -0.000000396 24 6 0.000000345 -0.000000390 0.000000038 25 6 0.000001097 -0.000000434 0.000000189 26 6 0.000000854 -0.000000596 0.000000058 27 6 0.000001530 -0.000000640 0.000000270 28 6 0.000002445 -0.000000641 0.000000612 29 6 0.000002647 -0.000000494 0.000000830 30 6 0.000001991 -0.000000421 0.000000577 31 6 0.000003090 -0.000000687 0.000000900 32 1 -0.000001607 -0.000000240 -0.000000752 33 1 -0.000002611 -0.000000680 -0.000001337 34 1 -0.000001940 0.000001456 -0.000000056 35 1 -0.000000151 0.000002730 0.000001250 36 1 0.000000723 -0.000000175 0.000000200 37 1 -0.000000918 -0.000000435 -0.000000544 38 1 0.000000170 -0.000000660 -0.000000260 39 1 0.000001344 -0.000000784 0.000000151 40 1 0.000003363 -0.000000437 0.000001103 41 1 0.000002162 -0.000000295 0.000000698 42 1 0.000000030 -0.000001114 -0.000000531 43 1 -0.000000867 -0.000001426 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000021 Search for a local minimum. Step number 142 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -1.18D-11 DEPred=-4.87D-12 R= 2.43D+00 Trust test= 2.43D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-7.14035714D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08823 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000038 0.000004 NO Predicted change in Energy=-7.678492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344307 7.762072 2 9 0 -0.192795 7.364513 1.408816 3 9 0 2.988642 10.101255 4.849802 4 8 0 2.753298 5.899694 5.089459 5 1 0 1.810209 5.708274 5.017221 6 7 0 4.879506 6.223220 1.535624 7 7 0 4.822767 8.231659 2.565765 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129055 9.168655 15.927190 11 6 0 4.929763 7.575331 1.428897 12 6 0 4.726988 6.045083 2.832381 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346206 3.234051 17 6 0 0.555200 8.056954 2.292426 18 6 0 0.538594 9.448516 2.268182 19 6 0 1.343689 10.156668 3.144540 20 6 0 2.093882 9.443100 4.035543 21 6 0 2.584505 7.821474 6.499728 22 6 0 2.229475 7.105357 7.620682 23 6 0 1.796153 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084712 6.438181 12.147086 27 6 0 0.722433 6.908536 13.395456 28 6 0 0.550628 8.280951 13.594279 29 6 0 0.744785 9.175769 12.537570 30 6 0 1.106492 8.695416 11.294131 31 6 0 0.175609 8.770773 14.882163 32 1 0 5.055387 8.089311 0.490455 33 1 0 4.634176 5.108348 3.353484 34 1 0 1.258244 6.267570 3.202135 35 1 0 -0.146269 9.934194 1.579234 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648494 4.628801 9.985845 38 1 0 1.217948 5.374853 12.012025 39 1 0 0.573496 6.221117 14.214753 40 1 0 0.611124 10.235622 12.696356 41 1 0 1.258229 9.376600 10.470342 42 1 0 4.713460 8.545377 5.033831 43 1 0 5.020850 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200661 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657682 4.713120 4.189885 4.254702 10 N 9.320711 14.630180 11.545488 11.681202 11.608721 11 C 7.235835 5.126934 4.674487 4.576513 5.108188 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417664 6.559729 4.407526 4.361108 24 C 2.557299 8.559295 6.029031 4.879373 4.869720 25 C 3.983313 9.786928 7.035960 6.335607 6.300969 26 C 4.663071 10.853596 8.384116 7.272155 7.203755 27 C 6.038596 12.030175 9.399859 8.609981 8.533388 28 C 6.743145 12.242469 9.258687 9.102423 9.042739 29 C 6.300893 11.314101 8.061836 8.380999 8.349509 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551545 10.503885 10.525428 10.457911 32 H 8.268945 5.377001 5.227166 5.589711 6.057403 33 H 5.025472 5.672007 5.465882 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059595 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623823 5.177872 5.087106 38 H 4.369672 10.880119 8.761944 7.110181 7.027747 39 H 6.720189 12.879696 10.420686 9.387536 9.294464 40 H 7.134681 11.674678 8.199942 9.014103 8.994654 41 H 4.954285 9.394957 5.925363 6.578603 6.595289 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520259 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093893 14 C 4.258255 3.349950 2.454880 3.766017 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034583 16 C 4.138499 3.715698 3.435967 5.579980 12.900107 17 C 4.757621 4.279879 4.388758 6.621088 13.697112 18 C 5.457352 4.463567 4.867596 6.861518 13.678178 19 C 5.528347 4.018037 4.466451 6.153802 12.905088 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453265 7.934174 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271636 10.439891 9.438706 3.704820 4.818496 27 C 12.585966 11.655282 10.702905 4.843904 3.498978 28 C 12.976309 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823652 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986573 4.119276 3.586219 5.785940 13.125087 35 H 6.247532 5.344454 5.863536 7.794858 14.368375 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130216 10.506563 9.414426 4.059816 5.615680 39 H 13.390370 12.561747 11.559308 5.803115 3.480517 40 H 12.604776 11.152698 10.534842 4.841860 3.482035 41 H 10.143305 8.746380 8.095665 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937491 43 H 4.000112 3.234046 2.078033 4.612350 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989847 6.140868 7.021121 26 C 11.443648 10.009217 8.100945 7.267669 8.221876 27 C 12.702156 11.329633 9.336432 8.525508 9.416483 28 C 12.948792 11.758382 9.598525 8.809875 9.571113 29 C 11.978233 10.947595 8.687382 7.912679 8.567757 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516596 5.651035 6.785041 38 H 11.429010 9.850301 8.137401 7.309227 8.353972 39 H 13.575310 12.117792 10.211550 9.408158 10.342660 40 H 12.356513 11.480373 9.142535 8.407970 8.942003 41 H 9.923329 9.026060 6.718911 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431180 7.629162 8.223995 7.788544 6.641305 24 C 6.545373 7.634435 7.998964 7.393610 6.290134 25 C 7.850308 8.852061 9.098715 8.430216 7.405386 26 C 8.961222 10.000756 10.341813 9.743718 8.708909 27 C 10.185909 11.163517 11.414969 10.771147 9.793512 28 C 10.427608 11.304073 11.386123 10.646328 9.752008 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786430 12.615669 12.637389 11.876739 11.035442 32 H 4.728559 4.847663 5.040751 5.009474 4.813617 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287618 8.493305 9.166452 8.800777 7.666939 38 H 8.996804 10.104628 10.582944 10.075408 8.996786 39 H 11.060556 12.062856 12.374888 11.774182 10.784668 40 H 9.915983 10.629745 10.458088 9.580192 8.822491 41 H 7.515767 8.313485 8.233983 7.367713 6.489174 42 H 4.060751 5.004497 5.088613 4.185813 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667107 7.264844 8.713821 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010989 7.081354 9.173826 8.918118 9.959522 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049755 5.868271 7.063594 43 H 2.812448 3.524691 5.229448 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857841 12.841132 11.518705 33 H 9.575729 10.926281 11.472343 10.771198 9.400292 34 H 8.948260 10.227498 10.609009 9.791405 8.449726 35 H 11.198970 12.228343 12.148259 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258721 9.408737 9.522623 8.511984 7.226624 43 H 7.750190 9.004266 9.370704 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994214 5.009017 3.572621 0.000000 35 H 13.357586 5.625501 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989748 10.101460 38 H 4.566885 12.443504 9.311926 8.855096 11.466988 39 H 2.665426 14.557948 11.648800 11.033983 13.189441 40 H 2.667060 13.165946 11.391363 10.310404 11.146969 41 H 4.582931 10.755170 8.959055 7.905245 9.018611 42 H 10.845854 4.578993 3.826620 4.525708 6.122093 43 H 10.746817 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424133 10.335899 8.854399 43 H 3.371640 6.048258 7.698144 9.818782 9.106272 41 42 43 41 H 0.000000 42 H 6.495014 0.000000 43 H 6.738163 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425839403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073929153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000057 0.000031 -0.000017 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2877 225. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001111 -0.000000306 -0.000000538 2 9 -0.000001789 0.000002790 0.000000671 3 9 0.000001002 0.000000047 0.000000403 4 8 -0.000001657 0.000000080 -0.000000590 5 1 -0.000001706 0.000000661 -0.000000366 6 7 -0.000002423 -0.000000413 -0.000001084 7 7 -0.000000971 -0.000000611 -0.000000660 8 7 -0.000001172 -0.000000681 -0.000000741 9 7 0.000000613 -0.000000315 0.000000156 10 7 0.000003658 -0.000000758 0.000001077 11 6 -0.000001630 -0.000000397 -0.000000820 12 6 -0.000002258 -0.000000615 -0.000001278 13 6 -0.000000619 -0.000000903 -0.000000760 14 6 -0.000000649 -0.000000027 -0.000000378 15 6 -0.000000549 0.000000704 0.000000148 16 6 -0.000001224 0.000001440 0.000000257 17 6 -0.000001100 0.000002051 0.000000563 18 6 -0.000000236 0.000002162 0.000000920 19 6 0.000000467 0.000001513 0.000000858 20 6 0.000000202 0.000000629 0.000000441 21 6 -0.000000013 -0.000000133 0.000000047 22 6 -0.000000118 -0.000000181 -0.000000151 23 6 -0.000000569 -0.000000339 -0.000000391 24 6 0.000000449 -0.000000358 -0.000000110 25 6 0.000001069 -0.000000498 0.000000214 26 6 0.000000856 -0.000000596 0.000000022 27 6 0.000001507 -0.000000727 0.000000261 28 6 0.000002407 -0.000000588 0.000000691 29 6 0.000002688 -0.000000462 0.000000774 30 6 0.000002002 -0.000000389 0.000000592 31 6 0.000003144 -0.000000702 0.000000868 32 1 -0.000001614 -0.000000237 -0.000000734 33 1 -0.000002584 -0.000000657 -0.000001340 34 1 -0.000001910 0.000001456 -0.000000038 35 1 -0.000000131 0.000002704 0.000001266 36 1 0.000000720 -0.000000219 0.000000173 37 1 -0.000000905 -0.000000412 -0.000000584 38 1 0.000000136 -0.000000632 -0.000000241 39 1 0.000001331 -0.000000777 0.000000140 40 1 0.000003375 -0.000000438 0.000001106 41 1 0.000002182 -0.000000306 0.000000709 42 1 0.000000033 -0.000001138 -0.000000531 43 1 -0.000000904 -0.000001422 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003658 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000025 Search for a local minimum. Step number 143 out of a maximum of 236 All quantities 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= 7.28D-12 DEPred=-7.68D-12 R=-9.48D-01 Trust test=-9.48D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-9.77244897D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00001 -0.00001 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00007 -0.00007 -3.08829 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00007 -0.00007 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.969936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233362 5.344308 7.762077 2 9 0 -0.192807 7.364481 1.408837 3 9 0 2.988628 10.101257 4.849797 4 8 0 2.753322 5.899695 5.089463 5 1 0 1.810234 5.708266 5.017228 6 7 0 4.879505 6.223233 1.535617 7 7 0 4.822750 8.231674 2.565755 8 7 0 4.702747 7.230428 3.465409 9 7 0 1.899200 7.717134 8.766762 10 7 0 -0.129077 9.168659 15.927180 11 6 0 4.929746 7.575345 1.428887 12 6 0 4.727000 6.045097 2.832375 13 6 0 4.435487 7.514603 4.850571 14 6 0 2.939410 7.292770 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276532 7.346190 3.234063 17 6 0 0.555188 8.056930 2.292440 18 6 0 0.538571 9.448492 2.268193 19 6 0 1.343665 10.156653 3.144544 20 6 0 2.093869 9.443093 4.035545 21 6 0 2.584517 7.821476 6.499730 22 6 0 2.229491 7.105357 7.620685 23 6 0 1.796175 5.502946 9.373473 24 6 0 1.660173 6.848507 9.749191 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084639 6.438176 12.147067 27 6 0 0.722353 6.908532 13.395435 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744853 9.175776 12.537584 30 6 0 1.106566 8.695422 11.294147 31 6 0 0.175593 8.770776 14.882156 32 1 0 5.055357 8.089325 0.490443 33 1 0 4.634203 5.108362 3.353481 34 1 0 1.258252 6.267554 3.202150 35 1 0 -0.146300 9.934162 1.579247 36 1 0 2.592009 8.895556 6.618912 37 1 0 1.648526 4.628800 9.985849 38 1 0 1.217814 5.374842 12.011993 39 1 0 0.573355 6.221108 14.214716 40 1 0 0.611247 10.235634 12.696382 41 1 0 1.258361 9.376611 10.470372 42 1 0 4.713461 8.545395 5.033822 43 1 0 5.020867 6.851124 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631690 8 N 5.302516 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630154 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568779 5.288831 4.852253 3.001832 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777727 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809964 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559279 6.029033 4.879372 4.869717 25 C 3.983313 9.786909 7.035961 6.335607 6.300965 26 C 4.663072 10.853547 8.384121 7.272154 7.203740 27 C 6.038598 12.030126 9.399863 8.609980 8.533375 28 C 6.743147 12.242446 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061830 8.380999 8.349516 30 C 4.997515 10.058784 6.859167 7.001857 6.986986 31 C 8.165207 13.551520 10.503883 10.525427 10.457907 32 H 8.268944 5.376994 5.227160 5.589708 6.057395 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977876 35 H 8.059587 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177870 5.087101 38 H 4.369674 10.880048 8.761954 7.110181 7.027722 39 H 6.720190 12.879630 10.420692 9.387534 9.294443 40 H 7.134682 11.674704 8.199933 9.014104 8.994668 41 H 4.954286 9.394997 5.925352 6.578604 6.595309 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437968 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670153 12.093900 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715694 3.435968 5.579971 12.900092 17 C 4.757620 4.279874 4.388759 6.621078 13.697091 18 C 5.457350 4.463561 4.867596 6.861509 13.678157 19 C 5.528345 4.018031 4.466450 6.153796 12.905072 20 C 4.937298 3.327854 3.468024 5.039965 12.100736 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752104 24 C 8.844086 7.969743 6.992070 1.332971 6.837549 25 C 10.264089 9.270739 8.353274 2.431061 5.370234 26 C 11.271649 10.439907 9.438726 3.704821 4.818496 27 C 12.585977 11.655297 10.702924 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118421 10.814710 10.087302 4.204670 3.500453 30 C 10.750614 9.497891 8.738872 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986574 4.119273 3.586220 5.785932 13.125071 35 H 6.247530 5.344448 5.863535 7.794848 14.368350 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685676 38 H 11.130238 10.506592 9.414460 4.059820 5.615679 39 H 13.390388 12.561769 11.559335 5.803117 3.480517 40 H 12.604764 11.152678 10.534824 4.841857 3.482036 41 H 10.143290 8.746355 8.095641 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937499 43 H 4.000112 3.234048 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484908 4.662940 4.679196 3.815961 2.384400 18 C 4.847218 5.426263 5.059106 4.341026 2.785909 19 C 4.739894 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564749 2.556191 3.607861 23 C 8.788092 7.188159 5.609758 4.707550 5.824907 24 C 8.969161 7.608760 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989855 6.140868 7.021114 26 C 11.443661 10.009235 8.100971 7.267672 8.221861 27 C 12.702167 11.329649 9.336455 8.525510 9.416468 28 C 12.948794 11.758388 9.598533 8.809875 9.571105 29 C 11.978224 10.947590 8.687372 7.912676 8.567756 30 C 10.639297 9.577753 7.348178 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599363 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429032 9.850331 8.137442 7.309234 8.353951 39 H 13.575328 12.117815 10.211582 9.408161 10.342640 40 H 12.356497 11.480360 9.142515 8.407965 8.942008 41 H 9.923309 9.026042 6.718881 5.936226 6.510581 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082652 5.489164 4.282130 23 C 6.431170 7.629149 8.223984 7.788537 6.641300 24 C 6.545362 7.634422 7.998952 7.393603 6.290129 25 C 7.850295 8.852046 9.098701 8.430207 7.405380 26 C 8.961191 10.000717 10.341776 9.743694 8.708896 27 C 10.185880 11.163479 11.414932 10.771123 9.793498 28 C 10.427594 11.304055 11.386105 10.646315 9.751999 29 C 9.496608 10.307801 10.275082 9.463080 8.612547 30 C 8.174000 9.041151 9.075107 8.282961 7.363497 31 C 11.786415 12.615649 12.637369 11.876724 11.035432 32 H 4.728553 4.847655 5.040742 5.009466 4.813610 33 H 4.036842 5.143756 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166441 8.800770 7.666934 38 H 8.996762 10.104572 10.582893 10.075376 8.996770 39 H 11.060516 12.062804 12.374839 11.774150 10.784651 40 H 9.915996 10.629765 10.458107 9.580203 8.822494 41 H 7.515791 8.313518 8.234015 7.367734 6.489183 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960499 3.745548 2.413854 30 C 5.092598 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632611 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600942 6.241732 6.585043 7.952683 35 H 6.010987 7.081348 9.173813 8.918104 9.959505 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049763 5.868279 7.063603 43 H 2.812450 3.524697 5.229459 5.430417 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424563 13.664114 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472351 10.771195 9.400288 34 H 8.948229 10.227468 10.608995 9.791408 8.449732 35 H 11.198926 12.228299 12.148237 11.020637 9.873370 36 H 6.234692 7.305145 7.293880 6.206544 4.909625 37 H 2.874486 4.204789 5.250177 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258751 9.408764 9.522632 8.511972 7.226609 43 H 7.750228 9.004302 9.370717 8.570111 7.244688 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994199 5.009012 3.572628 0.000000 35 H 13.357562 5.625492 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401522 4.512157 5.828830 37 H 6.580222 10.665105 7.289208 6.989736 10.101447 38 H 4.566884 12.443523 9.311958 8.855050 11.466926 39 H 2.665426 14.557962 11.648825 11.033942 13.189380 40 H 2.667060 13.165930 11.391352 10.310418 11.146993 41 H 4.582931 10.755151 8.959040 7.905270 9.018649 42 H 10.845862 4.578994 3.826620 4.525710 6.122094 43 H 10.746830 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104117 4.788392 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424181 10.335938 8.854371 43 H 3.371640 6.048268 7.698205 9.818831 9.106245 41 42 43 41 H 0.000000 42 H 6.494976 0.000000 43 H 6.738123 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429356973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077446663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000064 -0.000035 0.000019 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3258 2750. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3315 2648. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001161 -0.000000186 -0.000000590 2 9 -0.000001778 0.000002786 0.000000628 3 9 0.000000866 -0.000000082 0.000000310 4 8 -0.000001513 0.000000069 -0.000000578 5 1 -0.000001758 0.000000694 -0.000000329 6 7 -0.000002486 -0.000000347 -0.000001209 7 7 -0.000000822 -0.000000580 -0.000000618 8 7 -0.000001341 -0.000000806 -0.000000964 9 7 0.000000659 -0.000000254 0.000000061 10 7 0.000003696 -0.000000765 0.000001051 11 6 -0.000001667 -0.000000377 -0.000000843 12 6 -0.000002082 -0.000000586 -0.000000983 13 6 -0.000000712 -0.000000917 -0.000000626 14 6 -0.000000762 -0.000000097 -0.000000224 15 6 -0.000000523 0.000000767 0.000000143 16 6 -0.000001279 0.000001435 0.000000147 17 6 -0.000001082 0.000002181 0.000000629 18 6 -0.000000238 0.000002085 0.000000953 19 6 0.000000458 0.000001312 0.000000874 20 6 0.000000390 0.000000864 0.000000505 21 6 0.000000059 -0.000000192 -0.000000201 22 6 -0.000000052 -0.000000250 -0.000000120 23 6 -0.000000539 -0.000000397 -0.000000397 24 6 0.000000324 -0.000000394 0.000000063 25 6 0.000001103 -0.000000421 0.000000185 26 6 0.000000854 -0.000000596 0.000000063 27 6 0.000001534 -0.000000630 0.000000270 28 6 0.000002453 -0.000000654 0.000000593 29 6 0.000002641 -0.000000496 0.000000836 30 6 0.000001990 -0.000000429 0.000000572 31 6 0.000003076 -0.000000679 0.000000920 32 1 -0.000001606 -0.000000241 -0.000000756 33 1 -0.000002616 -0.000000685 -0.000001336 34 1 -0.000001946 0.000001457 -0.000000060 35 1 -0.000000154 0.000002735 0.000001248 36 1 0.000000724 -0.000000167 0.000000205 37 1 -0.000000920 -0.000000439 -0.000000536 38 1 0.000000177 -0.000000665 -0.000000264 39 1 0.000001346 -0.000000785 0.000000154 40 1 0.000003361 -0.000000436 0.000001104 41 1 0.000002159 -0.000000294 0.000000697 42 1 0.000000030 -0.000001110 -0.000000531 43 1 -0.000000859 -0.000001427 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001155 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 0.000000029 Search for a local minimum. Step number 144 out of a maximum of 236 All quantities 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= -8.19D-12 DEPred=-9.97D-12 R= 8.21D-01 Trust test= 8.21D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.33243091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45795 0.54205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 -0.00000 0.00000 -0.00000 3.33862 R2 3.16939 0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 0.00000 2.54920 R4 2.60260 -0.00000 -0.00000 0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 0.00000 1.82364 R6 2.66051 -0.00000 -0.00000 0.00000 -0.00000 2.66051 R7 2.56483 0.00000 -0.00000 0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 0.00000 2.49026 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 0.00000 2.51895 R15 2.19014 -0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 -0.00000 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D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.843558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233346 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988636 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708271 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726993 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934180 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217887 5.374848 12.012010 39 1 0 0.573432 6.221113 14.214736 40 1 0 0.611180 10.235627 12.696368 41 1 0 1.258289 9.376605 10.470356 42 1 0 4.713460 8.545385 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027736 39 H 6.720189 12.879666 10.420688 9.387535 9.294455 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394975 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279876 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495485 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117802 10.211565 9.408160 10.342651 40 H 12.356506 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666936 38 H 8.996785 10.104602 10.582921 10.075394 8.996779 39 H 11.060538 12.062832 12.374866 11.774168 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233997 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750207 9.004283 9.370710 8.570117 7.244696 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289206 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855075 11.466960 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905256 9.018628 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494997 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427451900 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075541623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000035 0.000019 -0.000011 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2316 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2426 2203. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000248 -0.000000558 2 9 -0.000001783 0.000002788 0.000000651 3 9 0.000000964 0.000000008 0.000000382 4 8 -0.000001590 0.000000077 -0.000000584 5 1 -0.000001733 0.000000672 -0.000000350 6 7 -0.000002453 -0.000000381 -0.000001140 7 7 -0.000000903 -0.000000601 -0.000000636 8 7 -0.000001251 -0.000000737 -0.000000847 9 7 0.000000635 -0.000000279 0.000000100 10 7 0.000003673 -0.000000759 0.000001069 11 6 -0.000001647 -0.000000391 -0.000000831 12 6 -0.000002174 -0.000000597 -0.000001142 13 6 -0.000000662 -0.000000910 -0.000000703 14 6 -0.000000704 -0.000000040 -0.000000307 15 6 -0.000000535 0.000000700 0.000000151 16 6 -0.000001240 0.000001441 0.000000217 17 6 -0.000001090 0.000002120 0.000000594 18 6 -0.000000237 0.000002128 0.000000938 19 6 0.000000444 0.000001437 0.000000843 20 6 0.000000268 0.000000709 0.000000454 21 6 0.000000021 -0.000000163 -0.000000075 22 6 -0.000000089 -0.000000214 -0.000000129 23 6 -0.000000551 -0.000000377 -0.000000402 24 6 0.000000393 -0.000000375 -0.000000035 25 6 0.000001083 -0.000000459 0.000000204 26 6 0.000000848 -0.000000605 0.000000054 27 6 0.000001510 -0.000000658 0.000000271 28 6 0.000002424 -0.000000615 0.000000664 29 6 0.000002667 -0.000000491 0.000000824 30 6 0.000002000 -0.000000395 0.000000584 31 6 0.000003126 -0.000000707 0.000000851 32 1 -0.000001610 -0.000000238 -0.000000744 33 1 -0.000002598 -0.000000671 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002715 0.000001263 36 1 0.000000722 -0.000000197 0.000000189 37 1 -0.000000913 -0.000000425 -0.000000560 38 1 0.000000152 -0.000000649 -0.000000255 39 1 0.000001335 -0.000000781 0.000000140 40 1 0.000003373 -0.000000439 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001127 -0.000000531 43 1 -0.000000882 -0.000001425 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000007 Search for a local minimum. Step number 145 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 1.36D-11 DEPred=-9.84D-12 R=-1.39D+00 Trust test=-1.39D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.11444424D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 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0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08828 D80 0.05440 -0.00000 0.00000 -0.00002 -0.00002 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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=-1.396979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233356 5.344308 7.762076 2 9 0 -0.192805 7.364487 1.408833 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753318 5.899695 5.089463 5 1 0 1.810230 5.708267 5.017226 6 7 0 4.879506 6.223231 1.535618 7 7 0 4.822753 8.231672 2.565757 8 7 0 4.702746 7.230425 3.465410 9 7 0 1.899198 7.717134 8.766762 10 7 0 -0.129073 9.168659 15.927182 11 6 0 4.929749 7.575343 1.428889 12 6 0 4.726998 6.045095 2.832376 13 6 0 4.435486 7.514600 4.850573 14 6 0 2.939408 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346193 3.234060 17 6 0 0.555190 8.056934 2.292438 18 6 0 0.538575 9.448496 2.268191 19 6 0 1.343669 10.156655 3.144543 20 6 0 2.093870 9.443094 4.035544 21 6 0 2.584515 7.821475 6.499730 22 6 0 2.229488 7.105357 7.620684 23 6 0 1.796170 5.502946 9.373473 24 6 0 1.660170 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084651 6.438177 12.147070 27 6 0 0.722366 6.908532 13.395438 28 6 0 0.550621 8.280954 13.594275 29 6 0 0.744842 9.175775 12.537582 30 6 0 1.106554 8.695422 11.294145 31 6 0 0.175596 8.770776 14.882157 32 1 0 5.055363 8.089323 0.490446 33 1 0 4.634198 5.108360 3.353481 34 1 0 1.258251 6.267557 3.202147 35 1 0 -0.146296 9.934168 1.579245 36 1 0 2.592007 8.895556 6.618912 37 1 0 1.648520 4.628800 9.985849 38 1 0 1.217836 5.374844 12.011998 39 1 0 0.573378 6.221110 14.214722 40 1 0 0.611228 10.235632 12.696378 41 1 0 1.258340 9.376609 10.470367 42 1 0 4.713460 8.545392 5.033824 43 1 0 5.020864 6.851121 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219799 3.475083 4.011206 4.631692 8 N 5.302515 5.311676 3.618894 2.865077 3.618252 9 N 2.598337 7.657673 4.713121 4.189885 4.254700 10 N 9.320712 14.630159 11.545486 11.681201 11.608718 11 C 7.235836 5.126931 4.674484 4.576511 5.108184 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517826 16 C 5.042419 2.343233 3.623847 2.777728 2.479378 17 C 6.331788 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887897 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417651 6.559730 4.407526 4.361105 24 C 2.557299 8.559282 6.029032 4.879373 4.869717 25 C 3.983313 9.786913 7.035961 6.335607 6.300966 26 C 4.663072 10.853556 8.384120 7.272155 7.203742 27 C 6.038597 12.030135 9.399862 8.609980 8.533377 28 C 6.743146 12.242450 9.258686 9.102422 9.042737 29 C 6.300894 11.314106 8.061831 8.381000 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551525 10.503884 10.525427 10.457908 32 H 8.268945 5.376996 5.227161 5.589709 6.057397 33 H 5.025478 5.672012 5.465883 2.679096 3.332077 34 H 4.753544 2.554367 4.517325 2.435674 1.977878 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189105 7.623824 5.177871 5.087102 38 H 4.369674 10.880060 8.761952 7.110181 7.027726 39 H 6.720190 12.879641 10.420690 9.387535 9.294447 40 H 7.134682 11.674700 8.199934 9.014104 8.994666 41 H 4.954286 9.394991 5.925354 6.578604 6.595306 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670151 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636935 12.034575 16 C 4.138499 3.715695 3.435967 5.579973 12.900095 17 C 4.757621 4.279875 4.388759 6.621080 13.697095 18 C 5.457351 4.463563 4.867596 6.861510 13.678161 19 C 5.528346 4.018032 4.466450 6.153797 12.905075 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353273 2.431061 5.370234 26 C 11.271647 10.439904 9.438723 3.704821 4.818496 27 C 12.585976 11.655294 10.702920 4.843905 3.498978 28 C 12.976311 11.827161 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204671 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986574 4.119274 3.586220 5.785934 13.125075 35 H 6.247531 5.344450 5.863536 7.794849 14.368354 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685675 38 H 11.130235 10.506587 9.414454 4.059819 5.615680 39 H 13.390385 12.561765 11.559330 5.803116 3.480517 40 H 12.604766 11.152681 10.534826 4.841858 3.482036 41 H 10.143292 8.746359 8.095645 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000112 3.234047 2.078033 4.612356 11.872697 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709437 3.552529 2.554301 1.394127 17 C 4.484910 4.662940 4.679196 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824909 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443659 10.009232 8.100966 7.267672 8.221863 27 C 12.702166 11.329647 9.336451 8.525510 9.416471 28 C 12.948794 11.758387 9.598531 8.809875 9.571106 29 C 11.978225 10.947591 8.687374 7.912677 8.567757 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165934 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599366 6.359577 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516600 5.651035 6.785036 38 H 11.429029 9.850326 8.137435 7.309233 8.353955 39 H 13.575325 12.117811 10.211577 9.408161 10.342644 40 H 12.356499 11.480362 9.142518 8.407966 8.942007 41 H 9.923313 9.026045 6.718886 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665597 6.082653 5.489165 4.282130 23 C 6.431172 7.629151 8.223985 7.788538 6.641301 24 C 6.545364 7.634425 7.998954 7.393604 6.290130 25 C 7.850298 8.852048 9.098703 8.430208 7.405381 26 C 8.961197 10.000724 10.341782 9.743698 8.708898 27 C 10.185885 11.163485 11.414938 10.771126 9.793500 28 C 10.427596 11.304058 11.386108 10.646317 9.752001 29 C 9.496609 10.307801 10.275081 9.463080 8.612548 30 C 8.174000 9.041150 9.075106 8.282960 7.363497 31 C 11.786418 12.615653 12.637373 11.876726 11.035434 32 H 4.728555 4.847657 5.040745 5.009468 4.813612 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287609 8.493294 9.166443 8.800771 7.666935 38 H 8.996769 10.104581 10.582901 10.075381 8.996772 39 H 11.060523 12.062813 12.374847 11.774155 10.784653 40 H 9.915995 10.629762 10.458104 9.580201 8.822493 41 H 7.515787 8.313513 8.234010 7.367730 6.489182 42 H 4.060752 5.004498 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157355 3.788991 2.470722 1.398111 31 C 8.773207 7.727941 6.606858 5.678594 4.211265 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667113 7.264850 8.713827 34 H 3.879135 4.600944 6.241735 6.585045 7.952685 35 H 6.010987 7.081349 9.173815 8.918106 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049761 5.868277 7.063601 43 H 2.812450 3.524696 5.229457 5.430415 6.752145 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424561 13.664112 13.857841 12.841124 11.518696 33 H 9.575746 10.926297 11.472350 10.771196 9.400289 34 H 8.948234 10.227474 10.608998 9.791408 8.449732 35 H 11.198933 12.228306 12.148240 11.020636 9.873368 36 H 6.234691 7.305144 7.293880 6.206545 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306132 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258746 9.408759 9.522630 8.511973 7.226611 43 H 7.750221 9.004295 9.370715 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994202 5.009014 3.572627 0.000000 35 H 13.357566 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665106 7.289208 6.989739 10.101449 38 H 4.566884 12.443520 9.311953 8.855058 11.466936 39 H 2.665426 14.557959 11.648821 11.033949 13.189390 40 H 2.667060 13.165932 11.391354 10.310417 11.146989 41 H 4.582931 10.755154 8.959042 7.905266 9.018643 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746827 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424172 10.335931 8.854375 43 H 3.371640 6.048266 7.698195 9.818823 9.106249 41 42 43 41 H 0.000000 42 H 6.494982 0.000000 43 H 6.738129 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428500126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076589836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000024 -0.000013 0.000007 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2325. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2130 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2325. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001144 -0.000000224 -0.000000583 2 9 -0.000001782 0.000002787 0.000000641 3 9 0.000000896 -0.000000053 0.000000328 4 8 -0.000001564 0.000000070 -0.000000585 5 1 -0.000001738 0.000000686 -0.000000341 6 7 -0.000002465 -0.000000372 -0.000001168 7 7 -0.000000869 -0.000000586 -0.000000633 8 7 -0.000001289 -0.000000767 -0.000000892 9 7 0.000000643 -0.000000275 0.000000096 10 7 0.000003681 -0.000000759 0.000001067 11 6 -0.000001655 -0.000000381 -0.000000835 12 6 -0.000002139 -0.000000600 -0.000001078 13 6 -0.000000679 -0.000000908 -0.000000667 14 6 -0.000000726 -0.000000091 -0.000000263 15 6 -0.000000531 0.000000777 0.000000140 16 6 -0.000001268 0.000001433 0.000000176 17 6 -0.000001089 0.000002127 0.000000608 18 6 -0.000000237 0.000002117 0.000000940 19 6 0.000000480 0.000001358 0.000000890 20 6 0.000000339 0.000000806 0.000000488 21 6 0.000000037 -0.000000174 -0.000000119 22 6 -0.000000072 -0.000000224 -0.000000136 23 6 -0.000000548 -0.000000377 -0.000000389 24 6 0.000000366 -0.000000380 0.000000012 25 6 0.000001090 -0.000000446 0.000000191 26 6 0.000000854 -0.000000598 0.000000053 27 6 0.000001527 -0.000000658 0.000000267 28 6 0.000002437 -0.000000627 0.000000628 29 6 0.000002654 -0.000000489 0.000000818 30 6 0.000001991 -0.000000416 0.000000581 31 6 0.000003102 -0.000000693 0.000000888 32 1 -0.000001608 -0.000000240 -0.000000748 33 1 -0.000002607 -0.000000675 -0.000001338 34 1 -0.000001934 0.000001452 -0.000000053 35 1 -0.000000151 0.000002727 0.000001249 36 1 0.000000723 -0.000000183 0.000000193 37 1 -0.000000917 -0.000000429 -0.000000553 38 1 0.000000165 -0.000000652 -0.000000256 39 1 0.000001343 -0.000000783 0.000000149 40 1 0.000003365 -0.000000438 0.000001102 41 1 0.000002165 -0.000000297 0.000000699 42 1 0.000000030 -0.000001119 -0.000000532 43 1 -0.000000875 -0.000001425 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000014 Search for a local minimum. Step number 146 out of a maximum of 236 All quantities 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= -3.23D-11 DEPred=-1.40D-12 R= 2.31D+01 Trust test= 2.31D+01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.49152820D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23471 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00004 0.00004 -3.08824 D80 0.05437 0.00000 0.00000 0.00004 0.00004 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00004 0.00004 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.035507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233339 5.344307 7.762073 2 9 0 -0.192797 7.364507 1.408820 3 9 0 2.988639 10.101255 4.849801 4 8 0 2.753303 5.899694 5.089460 5 1 0 1.810214 5.708272 5.017222 6 7 0 4.879506 6.223222 1.535623 7 7 0 4.822763 8.231662 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129059 9.168656 15.927188 11 6 0 4.929760 7.575334 1.428896 12 6 0 4.726991 6.045086 2.832380 13 6 0 4.435481 7.514591 4.850577 14 6 0 2.939400 7.292768 5.172214 15 6 0 2.056324 8.057334 4.144990 16 6 0 1.276532 7.346203 3.234053 17 6 0 0.555197 8.056949 2.292429 18 6 0 0.538589 9.448511 2.268185 19 6 0 1.343684 10.156665 3.144541 20 6 0 2.093879 9.443099 4.035543 21 6 0 2.584508 7.821474 6.499728 22 6 0 2.229478 7.105357 7.620683 23 6 0 1.796157 5.502946 9.373471 24 6 0 1.660164 6.848508 9.749189 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084698 6.438180 12.147082 27 6 0 0.722417 6.908535 13.395452 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744798 9.175770 12.537573 30 6 0 1.106507 8.695418 11.294135 31 6 0 0.175606 8.770773 14.882162 32 1 0 5.055382 8.089314 0.490453 33 1 0 4.634181 5.108351 3.353483 34 1 0 1.258245 6.267567 3.202138 35 1 0 -0.146276 9.934188 1.579236 36 1 0 2.592005 8.895555 6.618911 37 1 0 1.648500 4.628801 9.985846 38 1 0 1.217922 5.374851 12.012019 39 1 0 0.573469 6.221115 14.214745 40 1 0 0.611148 10.235624 12.696361 41 1 0 1.258255 9.376602 10.470348 42 1 0 4.713460 8.545381 5.033829 43 1 0 5.020853 6.851108 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094446 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669824 7 N 6.484102 5.219801 3.475086 4.011207 4.631695 8 N 5.302513 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657680 4.713120 4.189885 4.254702 10 N 9.320711 14.630175 11.545487 11.681202 11.608720 11 C 7.235835 5.126933 4.674486 4.576513 5.108187 12 C 5.568776 5.288829 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963812 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063956 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417661 6.559729 4.407526 4.361107 24 C 2.557299 8.559292 6.029031 4.879373 4.869719 25 C 3.983313 9.786925 7.035961 6.335607 6.300968 26 C 4.663071 10.853587 8.384117 7.272155 7.203752 27 C 6.038597 12.030165 9.399860 8.609980 8.533385 28 C 6.743145 12.242464 9.258687 9.102423 9.042739 29 C 6.300893 11.314102 8.061834 8.380999 8.349511 30 C 4.997514 10.058775 6.859171 7.001857 6.986979 31 C 8.165206 13.551540 10.503885 10.525428 10.457910 32 H 8.268945 5.377000 5.227165 5.589711 6.057401 33 H 5.025474 5.672008 5.465882 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059593 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189116 7.623823 5.177872 5.087105 38 H 4.369673 10.880105 8.761946 7.110181 7.027742 39 H 6.720189 12.879683 10.420687 9.387536 9.294460 40 H 7.134681 11.674683 8.199940 9.014104 8.994657 41 H 4.954285 9.394965 5.925361 6.578603 6.595293 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902824 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190224 2.854673 4.636939 12.034581 16 C 4.138499 3.715697 3.435967 5.579978 12.900104 17 C 4.757621 4.279878 4.388759 6.621086 13.697108 18 C 5.457352 4.463566 4.867597 6.861516 13.678174 19 C 5.528347 4.018036 4.466451 6.153801 12.905085 20 C 4.937299 3.327858 3.468024 5.039968 12.100743 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453266 7.934174 6.807167 2.298117 7.752103 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264087 9.270736 8.353270 2.431061 5.370234 26 C 11.271639 10.439894 9.438710 3.704820 4.818496 27 C 12.585968 11.655285 10.702909 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814718 10.087309 4.204672 3.500453 30 C 10.750620 9.497900 8.738879 2.823651 4.818274 31 C 14.378692 13.174991 12.377795 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986574 4.119276 3.586219 5.785939 13.125084 35 H 6.247531 5.344453 5.863536 7.794856 14.368370 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685671 38 H 11.130220 10.506569 9.414433 4.059817 5.615680 39 H 13.390374 12.561751 11.559313 5.803116 3.480517 40 H 12.604774 11.152694 10.534838 4.841860 3.482035 41 H 10.143302 8.746375 8.095661 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000112 3.234047 2.078033 4.612351 11.872689 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709436 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426263 5.059107 4.341026 2.785909 19 C 4.739899 5.333787 4.410252 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607864 23 C 8.788091 7.188155 5.609752 4.707550 5.824912 24 C 8.969160 7.608756 5.669432 4.773104 5.746761 25 C 10.325551 9.034231 6.989848 6.140868 7.021119 26 C 11.443651 10.009221 8.100950 7.267670 8.221873 27 C 12.702158 11.329636 9.336436 8.525508 9.416480 28 C 12.948793 11.758383 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639304 9.577759 7.348187 6.542540 7.240137 31 C 14.318569 13.165931 10.970744 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309342 3.996039 34 H 4.281900 3.495485 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915494 6.516597 5.651035 6.785040 38 H 11.429014 9.850307 8.137409 7.309228 8.353968 39 H 13.575314 12.117796 10.211556 9.408159 10.342657 40 H 12.356510 11.480370 9.142531 8.407969 8.942004 41 H 9.923325 9.026057 6.718905 5.936231 6.510572 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489167 4.282132 23 C 6.431178 7.629159 8.223992 7.788543 6.641304 24 C 6.545371 7.634433 7.998961 7.393609 6.290133 25 C 7.850306 8.852058 9.098712 8.430214 7.405385 26 C 8.961216 10.000749 10.341805 9.743713 8.708906 27 C 10.185903 11.163509 11.414962 10.771142 9.793509 28 C 10.427605 11.304070 11.386120 10.646325 9.752006 29 C 9.496607 10.307797 10.275079 9.463080 8.612549 30 C 8.173996 9.041144 9.075101 8.282957 7.363497 31 C 11.786428 12.615665 12.637385 11.876736 11.035440 32 H 4.728558 4.847662 5.040750 5.009473 4.813616 33 H 4.036837 5.143752 6.065372 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842633 3.901276 2.687327 37 H 7.287616 8.493302 9.166450 8.800776 7.666938 38 H 8.996796 10.104617 10.582934 10.075402 8.996783 39 H 11.060548 12.062846 12.374879 11.774176 10.784665 40 H 9.915985 10.629749 10.458092 9.580194 8.822492 41 H 7.515772 8.313491 8.233989 7.367717 6.489176 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960498 3.745548 2.413854 30 C 5.092602 4.157356 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289577 6.667109 7.264846 8.713822 34 H 3.879137 4.600948 6.241742 6.585052 7.952693 35 H 6.010988 7.081353 9.173824 8.918115 9.959518 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049757 5.868272 7.063596 43 H 2.812449 3.524692 5.229450 5.430407 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664107 13.857841 12.841130 11.518703 33 H 9.575733 10.926285 11.472344 10.771198 9.400291 34 H 8.948254 10.227492 10.609006 9.791405 8.449727 35 H 11.198961 12.228334 12.148254 11.020633 9.873361 36 H 6.234688 7.305142 7.293881 6.206549 4.909630 37 H 2.874485 4.204786 5.250172 5.291778 4.306129 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258727 9.408742 9.522625 8.511982 7.226620 43 H 7.750197 9.004273 9.370707 8.570120 7.244699 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994211 5.009016 3.572622 0.000000 35 H 13.357581 5.625500 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289204 6.989746 10.101457 38 H 4.566884 12.443508 9.311932 8.855087 11.466976 39 H 2.665426 14.557950 11.648805 11.033975 13.189429 40 H 2.667060 13.165943 11.391360 10.310407 11.146974 41 H 4.582931 10.755166 8.959052 7.905250 9.018618 42 H 10.845855 4.578993 3.826620 4.525709 6.122094 43 H 10.746819 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302037 4.644862 2.446117 0.000000 40 H 6.531078 6.313435 4.946071 4.292225 0.000000 41 H 4.104127 4.788387 4.288635 4.944345 2.472205 42 H 2.671269 7.018265 8.424142 10.335906 8.854393 43 H 3.371640 6.048260 7.698156 9.818792 9.106266 41 42 43 41 H 0.000000 42 H 6.495006 0.000000 43 H 6.738155 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426472878 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074562618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000041 0.000023 -0.000012 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1894 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3315 2648. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001118 -0.000000290 -0.000000542 2 9 -0.000001788 0.000002790 0.000000665 3 9 0.000000983 0.000000028 0.000000388 4 8 -0.000001638 0.000000081 -0.000000587 5 1 -0.000001712 0.000000665 -0.000000361 6 7 -0.000002431 -0.000000404 -0.000001102 7 7 -0.000000951 -0.000000608 -0.000000655 8 7 -0.000001193 -0.000000697 -0.000000768 9 7 0.000000620 -0.000000308 0.000000143 10 7 0.000003663 -0.000000759 0.000001074 11 6 -0.000001635 -0.000000395 -0.000000824 12 6 -0.000002235 -0.000000611 -0.000001240 13 6 -0.000000631 -0.000000905 -0.000000741 14 6 -0.000000664 -0.000000039 -0.000000358 15 6 -0.000000548 0.000000716 0.000000146 16 6 -0.000001230 0.000001440 0.000000244 17 6 -0.000001097 0.000002070 0.000000571 18 6 -0.000000237 0.000002151 0.000000924 19 6 0.000000467 0.000001488 0.000000860 20 6 0.000000227 0.000000659 0.000000452 21 6 -0.000000003 -0.000000142 0.000000018 22 6 -0.000000109 -0.000000188 -0.000000148 23 6 -0.000000568 -0.000000346 -0.000000393 24 6 0.000000431 -0.000000363 -0.000000087 25 6 0.000001075 -0.000000489 0.000000211 26 6 0.000000857 -0.000000595 0.000000027 27 6 0.000001511 -0.000000713 0.000000263 28 6 0.000002413 -0.000000596 0.000000680 29 6 0.000002681 -0.000000468 0.000000783 30 6 0.000001999 -0.000000394 0.000000589 31 6 0.000003136 -0.000000700 0.000000872 32 1 -0.000001612 -0.000000238 -0.000000736 33 1 -0.000002588 -0.000000661 -0.000001339 34 1 -0.000001914 0.000001457 -0.000000042 35 1 -0.000000134 0.000002708 0.000001264 36 1 0.000000721 -0.000000213 0.000000176 37 1 -0.000000907 -0.000000416 -0.000000577 38 1 0.000000142 -0.000000637 -0.000000244 39 1 0.000001333 -0.000000778 0.000000141 40 1 0.000003373 -0.000000437 0.000001105 41 1 0.000002178 -0.000000305 0.000000708 42 1 0.000000032 -0.000001135 -0.000000531 43 1 -0.000000898 -0.000001423 -0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003663 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000018 Search for a local minimum. Step number 147 out of a maximum of 236 All quantities 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= 4.64D-11 DEPred=-4.04D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.41726909D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00004 -0.00004 -3.08828 D80 0.05442 -0.00000 0.00000 -0.00004 -0.00004 0.05437 D81 0.06369 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.239586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233357 5.344308 7.762077 2 9 0 -0.192805 7.364486 1.408833 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753318 5.899695 5.089463 5 1 0 1.810230 5.708268 5.017226 6 7 0 4.879506 6.223231 1.535618 7 7 0 4.822753 8.231672 2.565756 8 7 0 4.702746 7.230425 3.465410 9 7 0 1.899198 7.717134 8.766762 10 7 0 -0.129074 9.168658 15.927182 11 6 0 4.929749 7.575343 1.428889 12 6 0 4.726998 6.045095 2.832376 13 6 0 4.435486 7.514601 4.850572 14 6 0 2.939408 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346193 3.234061 17 6 0 0.555190 8.056934 2.292438 18 6 0 0.538575 9.448496 2.268192 19 6 0 1.343669 10.156655 3.144543 20 6 0 2.093871 9.443094 4.035544 21 6 0 2.584515 7.821475 6.499730 22 6 0 2.229488 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084650 6.438177 12.147070 27 6 0 0.722365 6.908532 13.395438 28 6 0 0.550621 8.280954 13.594275 29 6 0 0.744843 9.175775 12.537582 30 6 0 1.106554 8.695421 11.294145 31 6 0 0.175596 8.770776 14.882157 32 1 0 5.055362 8.089323 0.490445 33 1 0 4.634199 5.108360 3.353481 34 1 0 1.258251 6.267557 3.202147 35 1 0 -0.146296 9.934167 1.579245 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217835 5.374844 12.011998 39 1 0 0.573377 6.221109 14.214722 40 1 0 0.611229 10.235632 12.696378 41 1 0 1.258341 9.376609 10.470368 42 1 0 4.713460 8.545392 5.033823 43 1 0 5.020864 6.851121 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219799 3.475083 4.011205 4.631691 8 N 5.302515 5.311676 3.618895 2.865076 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320712 14.630158 11.545486 11.681201 11.608718 11 C 7.235835 5.126931 4.674484 4.576511 5.108183 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417651 6.559730 4.407526 4.361105 24 C 2.557299 8.559282 6.029032 4.879373 4.869717 25 C 3.983313 9.786913 7.035961 6.335607 6.300966 26 C 4.663072 10.853555 8.384120 7.272155 7.203742 27 C 6.038597 12.030134 9.399862 8.609980 8.533377 28 C 6.743146 12.242450 9.258686 9.102422 9.042737 29 C 6.300894 11.314106 8.061831 8.380999 8.349515 30 C 4.997515 10.058782 6.859168 7.001857 6.986984 31 C 8.165207 13.551524 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227161 5.589708 6.057396 33 H 5.025478 5.672012 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189105 7.623824 5.177871 5.087102 38 H 4.369674 10.880059 8.761952 7.110181 7.027726 39 H 6.720190 12.879640 10.420691 9.387535 9.294447 40 H 7.134682 11.674700 8.199934 9.014104 8.994666 41 H 4.954286 9.394991 5.925354 6.578604 6.595306 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034575 16 C 4.138499 3.715695 3.435967 5.579972 12.900094 17 C 4.757620 4.279875 4.388759 6.621079 13.697094 18 C 5.457351 4.463562 4.867596 6.861510 13.678161 19 C 5.528346 4.018032 4.466450 6.153797 12.905075 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453267 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353273 2.431061 5.370234 26 C 11.271647 10.439904 9.438723 3.704821 4.818496 27 C 12.585976 11.655294 10.702921 4.843905 3.498978 28 C 12.976311 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174993 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986574 4.119273 3.586220 5.785933 13.125074 35 H 6.247530 5.344449 5.863535 7.794850 14.368354 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685675 38 H 11.130235 10.506587 9.414455 4.059820 5.615680 39 H 13.390385 12.561766 11.559331 5.803116 3.480517 40 H 12.604766 11.152681 10.534826 4.841858 3.482036 41 H 10.143292 8.746359 8.095645 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612357 11.872697 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847220 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443659 10.009232 8.100967 7.267672 8.221863 27 C 12.702166 11.329647 9.336451 8.525510 9.416470 28 C 12.948794 11.758387 9.598531 8.809875 9.571106 29 C 11.978225 10.947591 8.687374 7.912677 8.567756 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165934 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599365 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429029 9.850326 8.137435 7.309233 8.353955 39 H 13.575325 12.117812 10.211577 9.408161 10.342644 40 H 12.356499 11.480362 9.142518 8.407966 8.942007 41 H 9.923312 9.026045 6.718886 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082653 5.489165 4.282130 23 C 6.431171 7.629151 8.223985 7.788538 6.641301 24 C 6.545363 7.634424 7.998954 7.393604 6.290130 25 C 7.850297 8.852048 9.098703 8.430208 7.405381 26 C 8.961196 10.000723 10.341782 9.743698 8.708898 27 C 10.185884 11.163485 11.414938 10.771126 9.793500 28 C 10.427596 11.304058 11.386108 10.646317 9.752001 29 C 9.496608 10.307800 10.275081 9.463080 8.612548 30 C 8.173999 9.041150 9.075106 8.282960 7.363497 31 C 11.786418 12.615653 12.637372 11.876726 11.035434 32 H 4.728554 4.847657 5.040744 5.009467 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287609 8.493294 9.166443 8.800771 7.666935 38 H 8.996768 10.104581 10.582901 10.075381 8.996772 39 H 11.060523 12.062812 12.374846 11.774155 10.784653 40 H 9.915994 10.629762 10.458104 9.580201 8.822493 41 H 7.515787 8.313513 8.234010 7.367730 6.489182 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667113 7.264850 8.713827 34 H 3.879135 4.600944 6.241734 6.585045 7.952685 35 H 6.010987 7.081349 9.173815 8.918107 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524696 5.229457 5.430415 6.752145 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575746 10.926297 11.472350 10.771196 9.400288 34 H 8.948234 10.227473 10.608997 9.791407 8.449732 35 H 11.198933 12.228305 12.148240 11.020636 9.873368 36 H 6.234691 7.305145 7.293880 6.206545 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306132 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258746 9.408759 9.522630 8.511974 7.226611 43 H 7.750222 9.004296 9.370715 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994202 5.009013 3.572627 0.000000 35 H 13.357566 5.625494 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665105 7.289208 6.989738 10.101449 38 H 4.566884 12.443520 9.311953 8.855057 11.466936 39 H 2.665426 14.557960 11.648821 11.033948 13.189390 40 H 2.667060 13.165932 11.391354 10.310416 11.146989 41 H 4.582931 10.755153 8.959042 7.905266 9.018644 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746828 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424173 10.335932 8.854375 43 H 3.371640 6.048266 7.698196 9.818824 9.106249 41 42 43 41 H 0.000000 42 H 6.494982 0.000000 43 H 6.738129 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428740884 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076830586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000042 -0.000023 0.000013 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2109. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3339 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001152 -0.000000208 -0.000000583 2 9 -0.000001780 0.000002787 0.000000636 3 9 0.000000887 -0.000000061 0.000000325 4 8 -0.000001540 0.000000070 -0.000000581 5 1 -0.000001748 0.000000688 -0.000000336 6 7 -0.000002474 -0.000000361 -0.000001185 7 7 -0.000000850 -0.000000584 -0.000000626 8 7 -0.000001310 -0.000000783 -0.000000924 9 7 0.000000650 -0.000000263 0.000000078 10 7 0.000003688 -0.000000762 0.000001059 11 6 -0.000001660 -0.000000380 -0.000000837 12 6 -0.000002115 -0.000000592 -0.000001038 13 6 -0.000000694 -0.000000914 -0.000000651 14 6 -0.000000741 -0.000000086 -0.000000251 15 6 -0.000000529 0.000000760 0.000000142 16 6 -0.000001270 0.000001435 0.000000168 17 6 -0.000001085 0.000002155 0.000000617 18 6 -0.000000237 0.000002102 0.000000947 19 6 0.000000462 0.000001344 0.000000874 20 6 0.000000359 0.000000824 0.000000494 21 6 0.000000046 -0.000000180 -0.000000155 22 6 -0.000000063 -0.000000238 -0.000000127 23 6 -0.000000545 -0.000000386 -0.000000395 24 6 0.000000348 -0.000000389 0.000000033 25 6 0.000001096 -0.000000436 0.000000190 26 6 0.000000854 -0.000000596 0.000000058 27 6 0.000001529 -0.000000642 0.000000270 28 6 0.000002444 -0.000000640 0.000000614 29 6 0.000002648 -0.000000493 0.000000829 30 6 0.000001991 -0.000000420 0.000000577 31 6 0.000003092 -0.000000688 0.000000898 32 1 -0.000001607 -0.000000240 -0.000000752 33 1 -0.000002610 -0.000000680 -0.000001337 34 1 -0.000001939 0.000001456 -0.000000056 35 1 -0.000000151 0.000002729 0.000001251 36 1 0.000000723 -0.000000176 0.000000199 37 1 -0.000000917 -0.000000435 -0.000000545 38 1 0.000000169 -0.000000660 -0.000000260 39 1 0.000001344 -0.000000784 0.000000150 40 1 0.000003363 -0.000000437 0.000001103 41 1 0.000002163 -0.000000296 0.000000698 42 1 0.000000030 -0.000001115 -0.000000531 43 1 -0.000000868 -0.000001426 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000020 Search for a local minimum. Step number 148 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -1.82D-12 DEPred=-4.24D-12 R= 4.29D-01 Trust test= 4.29D-01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.15059603D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00006 0.00006 -3.08823 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05443 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000035 0.000004 NO Predicted change in Energy=-6.587881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233334 5.344307 7.762072 2 9 0 -0.192795 7.364512 1.408817 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753299 5.899694 5.089459 5 1 0 1.810210 5.708274 5.017221 6 7 0 4.879506 6.223220 1.535624 7 7 0 4.822766 8.231659 2.565765 8 7 0 4.702744 7.230413 3.465416 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129056 9.168655 15.927189 11 6 0 4.929763 7.575332 1.428897 12 6 0 4.726989 6.045083 2.832380 13 6 0 4.435480 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234051 17 6 0 0.555199 8.056953 2.292426 18 6 0 0.538593 9.448515 2.268183 19 6 0 1.343688 10.156667 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584506 7.821474 6.499728 22 6 0 2.229475 7.105357 7.620682 23 6 0 1.796153 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084710 6.438181 12.147085 27 6 0 0.722430 6.908536 13.395455 28 6 0 0.550628 8.280952 13.594279 29 6 0 0.744787 9.175769 12.537571 30 6 0 1.106494 8.695417 11.294132 31 6 0 0.175608 8.770773 14.882163 32 1 0 5.055386 8.089311 0.490455 33 1 0 4.634177 5.108348 3.353484 34 1 0 1.258244 6.267570 3.202136 35 1 0 -0.146270 9.934193 1.579234 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648495 4.628801 9.985846 38 1 0 1.217944 5.374853 12.012024 39 1 0 0.573492 6.221116 14.214751 40 1 0 0.611128 10.235622 12.696357 41 1 0 1.258233 9.376601 10.470343 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020850 6.851104 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200661 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657682 4.713120 4.189885 4.254702 10 N 9.320711 14.630179 11.545488 11.681202 11.608721 11 C 7.235835 5.126934 4.674487 4.576513 5.108188 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417663 6.559729 4.407526 4.361108 24 C 2.557299 8.559295 6.029031 4.879373 4.869720 25 C 3.983313 9.786928 7.035960 6.335607 6.300968 26 C 4.663071 10.853595 8.384116 7.272155 7.203754 27 C 6.038596 12.030173 9.399859 8.609981 8.533388 28 C 6.743145 12.242468 9.258687 9.102423 9.042739 29 C 6.300893 11.314101 8.061835 8.380999 8.349509 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551544 10.503885 10.525428 10.457911 32 H 8.268945 5.377001 5.227166 5.589711 6.057402 33 H 5.025473 5.672007 5.465882 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189118 7.623823 5.177872 5.087106 38 H 4.369672 10.880116 8.761944 7.110181 7.027746 39 H 6.720189 12.879694 10.420686 9.387536 9.294463 40 H 7.134681 11.674679 8.199942 9.014103 8.994654 41 H 4.954285 9.394958 5.925362 6.578603 6.595289 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520259 14.280272 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311251 13 C 3.585207 2.425809 1.439048 4.670147 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715698 3.435967 5.579979 12.900107 17 C 4.757621 4.279879 4.388759 6.621087 13.697111 18 C 5.457352 4.463567 4.867596 6.861518 13.678177 19 C 5.528347 4.018036 4.466451 6.153802 12.905087 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439891 9.438707 3.704820 4.818496 27 C 12.585966 11.655282 10.702906 4.843904 3.498978 28 C 12.976309 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823652 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119276 3.586219 5.785940 13.125086 35 H 6.247532 5.344454 5.863536 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130216 10.506564 9.414427 4.059817 5.615680 39 H 13.390371 12.561748 11.559309 5.803115 3.480517 40 H 12.604776 11.152697 10.534841 4.841860 3.482035 41 H 10.143305 8.746379 8.095665 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937491 43 H 4.000112 3.234046 2.078033 4.612350 11.872687 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969160 7.608755 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989847 6.140868 7.021121 26 C 11.443649 10.009218 8.100946 7.267669 8.221876 27 C 12.702157 11.329633 9.336433 8.525508 9.416483 28 C 12.948792 11.758382 9.598525 8.809875 9.571113 29 C 11.978232 10.947595 8.687381 7.912679 8.567757 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970743 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516596 5.651035 6.785041 38 H 11.429010 9.850302 8.137402 7.309227 8.353971 39 H 13.575311 12.117792 10.211551 9.408158 10.342660 40 H 12.356513 11.480373 9.142535 8.407970 8.942003 41 H 9.923328 9.026060 6.718910 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431180 7.629161 8.223994 7.788544 6.641304 24 C 6.545372 7.634435 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098715 8.430216 7.405386 26 C 8.961221 10.000755 10.341811 9.743717 8.708908 27 C 10.185908 11.163516 11.414968 10.771146 9.793511 28 C 10.427607 11.304073 11.386123 10.646328 9.752007 29 C 9.496606 10.307797 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786430 12.615669 12.637388 11.876738 11.035441 32 H 4.728559 4.847663 5.040751 5.009474 4.813617 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287617 8.493304 9.166452 8.800777 7.666938 38 H 8.996803 10.104626 10.582943 10.075407 8.996786 39 H 11.060555 12.062855 12.374887 11.774181 10.784667 40 H 9.915983 10.629746 10.458088 9.580192 8.822491 41 H 7.515767 8.313486 8.233984 7.367713 6.489175 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004625 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667107 7.264844 8.713821 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010989 7.081354 9.173826 8.918118 9.959521 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049755 5.868271 7.063595 43 H 2.812448 3.524691 5.229448 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575729 10.926282 11.472343 10.771198 9.400292 34 H 8.948259 10.227497 10.609008 9.791405 8.449726 35 H 11.198968 12.228341 12.148258 11.020632 9.873360 36 H 6.234687 7.305142 7.293881 6.206550 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258722 9.408737 9.522623 8.511984 7.226623 43 H 7.750191 9.004268 9.370705 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994214 5.009017 3.572621 0.000000 35 H 13.357585 5.625501 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989748 10.101459 38 H 4.566885 12.443504 9.311927 8.855094 11.466986 39 H 2.665426 14.557948 11.648800 11.033981 13.189439 40 H 2.667060 13.165946 11.391362 10.310404 11.146970 41 H 4.582931 10.755169 8.959055 7.905246 9.018612 42 H 10.845854 4.578993 3.826620 4.525709 6.122093 43 H 10.746817 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313433 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424134 10.335900 8.854398 43 H 3.371640 6.048259 7.698146 9.818784 9.106271 41 42 43 41 H 0.000000 42 H 6.495013 0.000000 43 H 6.738161 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425960041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074049789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000052 0.000029 -0.000016 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2897 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001113 -0.000000302 -0.000000540 2 9 -0.000001788 0.000002790 0.000000669 3 9 0.000000998 0.000000043 0.000000400 4 8 -0.000001652 0.000000079 -0.000000590 5 1 -0.000001708 0.000000662 -0.000000364 6 7 -0.000002425 -0.000000411 -0.000001088 7 7 -0.000000966 -0.000000610 -0.000000658 8 7 -0.000001178 -0.000000685 -0.000000748 9 7 0.000000615 -0.000000313 0.000000153 10 7 0.000003659 -0.000000758 0.000001076 11 6 -0.000001632 -0.000000396 -0.000000821 12 6 -0.000002252 -0.000000614 -0.000001268 13 6 -0.000000622 -0.000000903 -0.000000755 14 6 -0.000000654 -0.000000030 -0.000000372 15 6 -0.000000548 0.000000706 0.000000149 16 6 -0.000001226 0.000001440 0.000000253 17 6 -0.000001099 0.000002056 0.000000566 18 6 -0.000000236 0.000002159 0.000000921 19 6 0.000000467 0.000001507 0.000000858 20 6 0.000000207 0.000000636 0.000000443 21 6 -0.000000010 -0.000000135 0.000000039 22 6 -0.000000116 -0.000000183 -0.000000150 23 6 -0.000000568 -0.000000341 -0.000000392 24 6 0.000000445 -0.000000359 -0.000000104 25 6 0.000001070 -0.000000495 0.000000213 26 6 0.000000856 -0.000000596 0.000000024 27 6 0.000001508 -0.000000723 0.000000261 28 6 0.000002409 -0.000000590 0.000000688 29 6 0.000002687 -0.000000464 0.000000776 30 6 0.000002002 -0.000000391 0.000000591 31 6 0.000003142 -0.000000702 0.000000869 32 1 -0.000001613 -0.000000237 -0.000000734 33 1 -0.000002585 -0.000000658 -0.000001340 34 1 -0.000001911 0.000001456 -0.000000039 35 1 -0.000000132 0.000002705 0.000001265 36 1 0.000000720 -0.000000217 0.000000174 37 1 -0.000000906 -0.000000412 -0.000000583 38 1 0.000000138 -0.000000633 -0.000000242 39 1 0.000001331 -0.000000778 0.000000140 40 1 0.000003375 -0.000000438 0.000001106 41 1 0.000002181 -0.000000305 0.000000709 42 1 0.000000032 -0.000001137 -0.000000531 43 1 -0.000000903 -0.000001422 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003659 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000024 Search for a local minimum. Step number 149 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -6.82D-12 DEPred=-6.59D-12 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-8.43326720D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00001 -0.00001 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00006 -0.00006 -3.08829 D80 0.05443 -0.00000 0.00000 -0.00006 -0.00006 0.05437 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.611796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233361 5.344308 7.762077 2 9 0 -0.192806 7.364483 1.408836 3 9 0 2.988629 10.101257 4.849797 4 8 0 2.753321 5.899695 5.089463 5 1 0 1.810233 5.708267 5.017227 6 7 0 4.879505 6.223233 1.535617 7 7 0 4.822750 8.231673 2.565755 8 7 0 4.702747 7.230427 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129077 9.168659 15.927181 11 6 0 4.929746 7.575345 1.428888 12 6 0 4.726999 6.045097 2.832375 13 6 0 4.435487 7.514602 4.850571 14 6 0 2.939409 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144994 16 6 0 1.276532 7.346191 3.234062 17 6 0 0.555189 8.056931 2.292440 18 6 0 0.538572 9.448493 2.268193 19 6 0 1.343666 10.156653 3.144544 20 6 0 2.093869 9.443094 4.035545 21 6 0 2.584517 7.821476 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796174 5.502946 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084642 6.438176 12.147067 27 6 0 0.722356 6.908532 13.395436 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744850 9.175776 12.537583 30 6 0 1.106563 8.695422 11.294147 31 6 0 0.175594 8.770776 14.882156 32 1 0 5.055358 8.089324 0.490444 33 1 0 4.634202 5.108362 3.353481 34 1 0 1.258252 6.267555 3.202149 35 1 0 -0.146299 9.934164 1.579247 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648525 4.628800 9.985849 38 1 0 1.217819 5.374843 12.011994 39 1 0 0.573361 6.221109 14.214718 40 1 0 0.611243 10.235634 12.696381 41 1 0 1.258356 9.376610 10.470371 42 1 0 4.713461 8.545394 5.033822 43 1 0 5.020866 6.851123 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631691 8 N 5.302516 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630155 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246929 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809964 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417649 6.559730 4.407526 4.361105 24 C 2.557299 8.559280 6.029032 4.879372 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853549 8.384121 7.272154 7.203740 27 C 6.038597 12.030128 9.399863 8.609980 8.533375 28 C 6.743147 12.242447 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061830 8.380999 8.349516 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551521 10.503883 10.525427 10.457908 32 H 8.268944 5.376994 5.227161 5.589708 6.057395 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977876 35 H 8.059587 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189103 7.623824 5.177870 5.087102 38 H 4.369674 10.880050 8.761953 7.110181 7.027723 39 H 6.720190 12.879632 10.420691 9.387535 9.294444 40 H 7.134682 11.674703 8.199933 9.014104 8.994667 41 H 4.954286 9.394996 5.925353 6.578604 6.595308 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034573 16 C 4.138499 3.715694 3.435967 5.579971 12.900092 17 C 4.757620 4.279874 4.388759 6.621078 13.697092 18 C 5.457350 4.463561 4.867596 6.861509 13.678158 19 C 5.528345 4.018031 4.466450 6.153796 12.905073 20 C 4.937298 3.327854 3.468024 5.039966 12.100736 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752104 24 C 8.844086 7.969743 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439906 9.438726 3.704821 4.818496 27 C 12.585977 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118421 10.814710 10.087302 4.204670 3.500453 30 C 10.750614 9.497891 8.738872 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119273 3.586220 5.785932 13.125072 35 H 6.247530 5.344448 5.863535 7.794848 14.368351 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685675 38 H 11.130237 10.506591 9.414459 4.059820 5.615679 39 H 13.390387 12.561768 11.559334 5.803117 3.480517 40 H 12.604764 11.152679 10.534824 4.841857 3.482036 41 H 10.143290 8.746356 8.095642 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937499 43 H 4.000112 3.234048 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484908 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564749 2.556191 3.607861 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009235 8.100970 7.267672 8.221861 27 C 12.702167 11.329649 9.336454 8.525510 9.416469 28 C 12.948794 11.758387 9.598532 8.809875 9.571105 29 C 11.978224 10.947590 8.687373 7.912676 8.567756 30 C 10.639297 9.577754 7.348179 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429031 9.850330 8.137440 7.309234 8.353952 39 H 13.575327 12.117814 10.211581 9.408161 10.342641 40 H 12.356497 11.480360 9.142515 8.407965 8.942008 41 H 9.923310 9.026043 6.718883 5.936227 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973830 4.272006 2.990416 22 C 4.495396 5.665596 6.082652 5.489165 4.282130 23 C 6.431170 7.629150 8.223984 7.788538 6.641300 24 C 6.545362 7.634423 7.998952 7.393603 6.290129 25 C 7.850296 8.852046 9.098701 8.430207 7.405381 26 C 8.961193 10.000719 10.341777 9.743695 8.708896 27 C 10.185881 11.163480 11.414934 10.771123 9.793499 28 C 10.427594 11.304055 11.386106 10.646315 9.752000 29 C 9.496608 10.307801 10.275082 9.463080 8.612547 30 C 8.174000 9.041151 9.075107 8.282961 7.363497 31 C 11.786416 12.615650 12.637370 11.876725 11.035433 32 H 4.728554 4.847655 5.040742 5.009466 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493293 9.166442 8.800770 7.666934 38 H 8.996763 10.104574 10.582895 10.075377 8.996770 39 H 11.060518 12.062806 12.374841 11.774151 10.784651 40 H 9.915996 10.629764 10.458106 9.580202 8.822494 41 H 7.515790 8.313517 8.234014 7.367733 6.489183 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632611 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010987 7.081348 9.173814 8.918105 9.959505 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131849 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049763 5.868279 7.063603 43 H 2.812450 3.524697 5.229458 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424563 13.664113 13.857841 12.841122 11.518695 33 H 9.575748 10.926299 11.472351 10.771195 9.400288 34 H 8.948230 10.227469 10.608995 9.791408 8.449732 35 H 11.198927 12.228300 12.148238 11.020637 9.873369 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250177 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258750 9.408763 9.522631 8.511972 7.226609 43 H 7.750227 9.004300 9.370717 8.570112 7.244688 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994200 5.009012 3.572628 0.000000 35 H 13.357563 5.625492 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512157 5.828830 37 H 6.580221 10.665105 7.289208 6.989737 10.101448 38 H 4.566884 12.443522 9.311957 8.855052 11.466928 39 H 2.665426 14.557961 11.648824 11.033943 13.189383 40 H 2.667060 13.165930 11.391352 10.310418 11.146992 41 H 4.582931 10.755151 8.959040 7.905269 9.018648 42 H 10.845862 4.578994 3.826620 4.525710 6.122094 43 H 10.746829 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302041 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104117 4.788392 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424179 10.335936 8.854372 43 H 3.371640 6.048267 7.698203 9.818829 9.106246 41 42 43 41 H 0.000000 42 H 6.494977 0.000000 43 H 6.738124 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429224845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077314537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000060 -0.000033 0.000018 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001159 -0.000000191 -0.000000589 2 9 -0.000001779 0.000002786 0.000000630 3 9 0.000000871 -0.000000077 0.000000314 4 8 -0.000001518 0.000000069 -0.000000578 5 1 -0.000001756 0.000000693 -0.000000331 6 7 -0.000002484 -0.000000350 -0.000001204 7 7 -0.000000827 -0.000000581 -0.000000620 8 7 -0.000001335 -0.000000802 -0.000000956 9 7 0.000000657 -0.000000256 0.000000065 10 7 0.000003694 -0.000000764 0.000001052 11 6 -0.000001666 -0.000000378 -0.000000842 12 6 -0.000002089 -0.000000587 -0.000000994 13 6 -0.000000708 -0.000000917 -0.000000631 14 6 -0.000000758 -0.000000095 -0.000000229 15 6 -0.000000524 0.000000765 0.000000143 16 6 -0.000001277 0.000001435 0.000000152 17 6 -0.000001082 0.000002176 0.000000627 18 6 -0.000000238 0.000002089 0.000000952 19 6 0.000000459 0.000001319 0.000000873 20 6 0.000000382 0.000000855 0.000000502 21 6 0.000000057 -0.000000190 -0.000000192 22 6 -0.000000054 -0.000000247 -0.000000121 23 6 -0.000000540 -0.000000395 -0.000000397 24 6 0.000000329 -0.000000393 0.000000057 25 6 0.000001101 -0.000000424 0.000000186 26 6 0.000000854 -0.000000596 0.000000062 27 6 0.000001533 -0.000000633 0.000000270 28 6 0.000002452 -0.000000651 0.000000596 29 6 0.000002643 -0.000000495 0.000000834 30 6 0.000001991 -0.000000428 0.000000573 31 6 0.000003079 -0.000000680 0.000000917 32 1 -0.000001606 -0.000000241 -0.000000755 33 1 -0.000002615 -0.000000684 -0.000001336 34 1 -0.000001945 0.000001457 -0.000000059 35 1 -0.000000154 0.000002733 0.000001249 36 1 0.000000723 -0.000000169 0.000000203 37 1 -0.000000919 -0.000000438 -0.000000538 38 1 0.000000175 -0.000000664 -0.000000263 39 1 0.000001345 -0.000000785 0.000000153 40 1 0.000003361 -0.000000436 0.000001104 41 1 0.000002160 -0.000000294 0.000000697 42 1 0.000000030 -0.000001111 -0.000000531 43 1 -0.000000861 -0.000001427 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001155 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 0.000000027 Search for a local minimum. Step number 150 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -4.50D-11 DEPred=-8.61D-12 R= 5.23D+00 Trust test= 5.23D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.14848893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10583 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D79 -3.08829 0.00000 0.00000 0.00007 0.00007 -3.08822 D80 0.05437 0.00000 0.00000 0.00007 0.00007 0.05444 D81 0.06363 0.00000 0.00000 0.00008 0.00008 0.06371 D82 -3.07690 0.00000 0.00000 0.00007 0.00007 -3.07682 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13496 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.200026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233329 5.344307 7.762072 2 9 0 -0.192793 7.364518 1.408813 3 9 0 2.988643 10.101254 4.849803 4 8 0 2.753295 5.899694 5.089458 5 1 0 1.810206 5.708275 5.017220 6 7 0 4.879506 6.223218 1.535625 7 7 0 4.822769 8.231657 2.565767 8 7 0 4.702743 7.230410 3.465417 9 7 0 1.899189 7.717134 8.766761 10 7 0 -0.129052 9.168654 15.927191 11 6 0 4.929765 7.575329 1.428899 12 6 0 4.726987 6.045081 2.832381 13 6 0 4.435478 7.514586 4.850579 14 6 0 2.939396 7.292767 5.172214 15 6 0 2.056325 8.057336 4.144988 16 6 0 1.276532 7.346208 3.234049 17 6 0 0.555201 8.056957 2.292424 18 6 0 0.538597 9.448519 2.268181 19 6 0 1.343692 10.156670 3.144539 20 6 0 2.093884 9.443101 4.035542 21 6 0 2.584504 7.821474 6.499728 22 6 0 2.229473 7.105357 7.620682 23 6 0 1.796150 5.502946 9.373470 24 6 0 1.660160 6.848508 9.749189 25 6 0 1.279215 7.323971 11.084327 26 6 0 1.084722 6.438182 12.147088 27 6 0 0.722444 6.908536 13.395459 28 6 0 0.550630 8.280951 13.594279 29 6 0 0.744775 9.175768 12.537568 30 6 0 1.106482 8.695415 11.294129 31 6 0 0.175611 8.770772 14.882164 32 1 0 5.055392 8.089309 0.490457 33 1 0 4.634172 5.108346 3.353484 34 1 0 1.258242 6.267572 3.202133 35 1 0 -0.146265 9.934198 1.579232 36 1 0 2.592003 8.895554 6.618911 37 1 0 1.648490 4.628802 9.985845 38 1 0 1.217967 5.374855 12.012029 39 1 0 0.573516 6.221118 14.214758 40 1 0 0.611107 10.235620 12.696352 41 1 0 1.258210 9.376599 10.470338 42 1 0 4.713460 8.545375 5.033832 43 1 0 5.020848 6.851101 5.483623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094450 0.000000 3 F 5.628530 5.426940 0.000000 4 O 2.778791 4.936831 4.214965 0.000000 5 H 2.801021 4.446993 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475088 4.011208 4.631697 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657684 4.713120 4.189885 4.254702 10 N 9.320711 14.630184 11.545488 11.681202 11.608722 11 C 7.235835 5.126934 4.674488 4.576513 5.108189 12 C 5.568775 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524948 3.609042 2.354482 2.456260 2.517827 16 C 5.042425 2.343233 3.623847 2.777728 2.479381 17 C 6.331795 1.348976 4.079336 4.160385 3.809968 18 C 7.063958 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843058 2.389684 2.694991 22 C 1.766720 6.672469 4.150845 2.852210 2.984231 23 C 1.677169 8.417666 6.559729 4.407526 4.361109 24 C 2.557299 8.559297 6.029031 4.879373 4.869720 25 C 3.983313 9.786931 7.035960 6.335608 6.300969 26 C 4.663071 10.853603 8.384115 7.272155 7.203757 27 C 6.038596 12.030181 9.399859 8.609981 8.533390 28 C 6.743145 12.242472 9.258687 9.102423 9.042740 29 C 6.300893 11.314100 8.061836 8.380999 8.349508 30 C 4.997514 10.058771 6.859173 7.001856 6.986976 31 C 8.165206 13.551548 10.503885 10.525428 10.457912 32 H 8.268945 5.377002 5.227167 5.589712 6.057404 33 H 5.025472 5.672006 5.465882 2.679092 3.332074 34 H 4.753551 2.554367 4.517325 2.435675 1.977882 35 H 8.059596 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177333 3.367554 3.651763 37 H 2.408143 9.189121 7.623823 5.177872 5.087106 38 H 4.369672 10.880128 8.761942 7.110181 7.027750 39 H 6.720189 12.879705 10.420685 9.387536 9.294467 40 H 7.134681 11.674675 8.199943 9.014103 8.994652 41 H 4.954285 9.394952 5.925364 6.578603 6.595286 42 H 4.882742 6.213414 2.330154 3.293170 4.059347 43 H 3.902821 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520258 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093892 14 C 4.258255 3.349951 2.454880 3.766017 11.340365 15 C 4.259474 3.190226 2.854673 4.636940 12.034584 16 C 4.138499 3.715699 3.435966 5.579981 12.900110 17 C 4.757621 4.279879 4.388758 6.621089 13.697114 18 C 5.457352 4.463568 4.867597 6.861519 13.678181 19 C 5.528348 4.018037 4.466451 6.153803 12.905090 20 C 4.937300 3.327860 3.468025 5.039970 12.100747 21 C 5.697699 4.544682 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453265 7.934173 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992063 1.332971 6.837549 25 C 10.264086 9.270735 8.353268 2.431061 5.370234 26 C 11.271634 10.439888 9.438703 3.704820 4.818496 27 C 12.585964 11.655280 10.702902 4.843904 3.498978 28 C 12.976308 11.827159 10.997160 5.043951 2.586979 29 C 12.118428 10.814722 10.087311 4.204673 3.500453 30 C 10.750622 9.497904 8.738883 2.823652 4.818274 31 C 14.378691 13.174990 12.377793 6.440422 1.158970 32 H 2.146068 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602232 14.045373 34 H 3.986573 4.119276 3.586218 5.785942 13.125089 35 H 6.247532 5.344455 5.863536 7.794859 14.368378 36 H 6.181735 4.673870 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655900 3.329687 7.685669 38 H 11.130212 10.506559 9.414421 4.059816 5.615681 39 H 13.390368 12.561744 11.559304 5.803115 3.480518 40 H 12.604778 11.152701 10.534844 4.841861 3.482035 41 H 10.143308 8.746383 8.095669 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747721 11.937490 43 H 4.000113 3.234046 2.078033 4.612349 11.872684 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197970 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081321 3.709435 3.552529 2.554301 1.394127 17 C 4.484914 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739901 5.333787 4.410251 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771310 5.503597 3.564744 2.556191 3.607866 23 C 8.788090 7.188154 5.609750 4.707550 5.824914 24 C 8.969159 7.608755 5.669430 4.773103 5.746763 25 C 10.325550 9.034229 6.989846 6.140868 7.021122 26 C 11.443647 10.009215 8.100942 7.267669 8.221878 27 C 12.702155 11.329631 9.336429 8.525508 9.416485 28 C 12.948792 11.758381 9.598524 8.809875 9.571114 29 C 11.978234 10.947596 8.687383 7.912680 8.567757 30 C 10.639307 9.577761 7.348191 6.542542 7.240136 31 C 14.318569 13.165929 10.970742 10.203242 10.923966 32 H 1.077326 3.125913 4.441313 5.199112 4.727687 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516595 5.651035 6.785042 38 H 11.429006 9.850297 8.137395 7.309226 8.353975 39 H 13.575308 12.117788 10.211545 9.408157 10.342663 40 H 12.356515 11.480375 9.142538 8.407971 8.942003 41 H 9.923332 9.026063 6.718915 5.936233 6.510568 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495403 5.665603 6.082659 5.489169 4.282132 23 C 6.431182 7.629163 8.223996 7.788545 6.641305 24 C 6.545374 7.634437 7.998965 7.393611 6.290134 25 C 7.850310 8.852063 9.098717 8.430218 7.405387 26 C 8.961226 10.000762 10.341818 9.743721 8.708910 27 C 10.185913 11.163522 11.414974 10.771150 9.793513 28 C 10.427610 11.304076 11.386126 10.646330 9.752009 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173993 9.041141 9.075098 8.282956 7.363496 31 C 11.786433 12.615672 12.637392 11.876741 11.035443 32 H 4.728560 4.847664 5.040753 5.009475 4.813618 33 H 4.036835 5.143750 6.065371 6.029634 5.070342 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287619 8.493307 9.166454 8.800778 7.666939 38 H 8.996810 10.104635 10.582952 10.075413 8.996788 39 H 11.060561 12.062864 12.374895 11.774187 10.784670 40 H 9.915981 10.629742 10.458085 9.580191 8.822491 41 H 7.515763 8.313480 8.233978 7.367710 6.489173 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632607 5.289575 6.667106 7.264843 8.713820 34 H 3.879138 4.600950 6.241746 6.585056 7.952697 35 H 6.010989 7.081355 9.173828 8.918120 9.959524 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856085 5.044668 4.638504 3.393213 40 H 6.936898 6.179004 5.902887 4.610728 3.394510 41 H 4.465783 3.771264 4.061734 2.659486 2.142594 42 H 2.684276 3.864665 6.049754 5.868269 7.063593 43 H 2.812448 3.524690 5.229446 5.430403 6.752133 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424552 13.664104 13.857842 12.841133 11.518706 33 H 9.575726 10.926278 11.472342 10.771199 9.400293 34 H 8.948264 10.227502 10.609011 9.791404 8.449725 35 H 11.198976 12.228349 12.148262 11.020631 9.873358 36 H 6.234686 7.305141 7.293881 6.206551 4.909633 37 H 2.874485 4.204785 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864546 3.385280 2.139483 1.079659 42 H 8.258717 9.408733 9.522622 8.511986 7.226626 43 H 7.750184 9.004262 9.370703 8.570123 7.244704 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891958 4.154575 0.000000 34 H 11.994216 5.009018 3.572620 0.000000 35 H 13.357589 5.625503 7.020641 4.248600 0.000000 36 H 8.610219 6.654041 5.401519 4.512159 5.828831 37 H 6.580215 10.665106 7.289202 6.989750 10.101462 38 H 4.566885 12.443501 9.311922 8.855102 11.466996 39 H 2.665426 14.557946 11.648796 11.033988 13.189449 40 H 2.667060 13.165949 11.391364 10.310402 11.146966 41 H 4.582931 10.755172 8.959057 7.905242 9.018605 42 H 10.845853 4.578993 3.826621 4.525708 6.122093 43 H 10.746815 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585516 2.201674 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531081 6.313432 4.946071 4.292225 0.000000 41 H 4.104132 4.788385 4.288635 4.944345 2.472205 42 H 2.671269 7.018263 8.424126 10.335894 8.854402 43 H 3.371640 6.048257 7.698136 9.818776 9.106275 41 42 43 41 H 0.000000 42 H 6.495019 0.000000 43 H 6.738168 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425365258 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073455016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000071 0.000039 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2002 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2897 1246. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001106 -0.000000320 -0.000000533 2 9 -0.000001790 0.000002791 0.000000676 3 9 0.000001021 0.000000065 0.000000417 4 8 -0.000001674 0.000000081 -0.000000593 5 1 -0.000001700 0.000000656 -0.000000370 6 7 -0.000002415 -0.000000421 -0.000001069 7 7 -0.000000989 -0.000000614 -0.000000663 8 7 -0.000001153 -0.000000666 -0.000000716 9 7 0.000000608 -0.000000322 0.000000166 10 7 0.000003653 -0.000000757 0.000001080 11 6 -0.000001626 -0.000000400 -0.000000816 12 6 -0.000002278 -0.000000618 -0.000001312 13 6 -0.000000608 -0.000000900 -0.000000776 14 6 -0.000000637 -0.000000018 -0.000000395 15 6 -0.000000551 0.000000693 0.000000150 16 6 -0.000001218 0.000001441 0.000000270 17 6 -0.000001101 0.000002037 0.000000556 18 6 -0.000000236 0.000002171 0.000000916 19 6 0.000000467 0.000001537 0.000000855 20 6 0.000000177 0.000000599 0.000000429 21 6 -0.000000021 -0.000000127 0.000000076 22 6 -0.000000126 -0.000000171 -0.000000153 23 6 -0.000000572 -0.000000334 -0.000000391 24 6 0.000000465 -0.000000352 -0.000000132 25 6 0.000001064 -0.000000506 0.000000218 26 6 0.000000855 -0.000000597 0.000000020 27 6 0.000001503 -0.000000735 0.000000261 28 6 0.000002402 -0.000000581 0.000000703 29 6 0.000002694 -0.000000460 0.000000769 30 6 0.000002004 -0.000000384 0.000000595 31 6 0.000003154 -0.000000707 0.000000858 32 1 -0.000001615 -0.000000236 -0.000000731 33 1 -0.000002580 -0.000000654 -0.000001341 34 1 -0.000001905 0.000001456 -0.000000035 35 1 -0.000000129 0.000002700 0.000001269 36 1 0.000000720 -0.000000225 0.000000169 37 1 -0.000000904 -0.000000409 -0.000000590 38 1 0.000000132 -0.000000628 -0.000000239 39 1 0.000001329 -0.000000776 0.000000137 40 1 0.000003377 -0.000000438 0.000001106 41 1 0.000002185 -0.000000307 0.000000710 42 1 0.000000033 -0.000001141 -0.000000532 43 1 -0.000000910 -0.000001421 -0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000032 Search for a local minimum. Step number 151 out of a maximum of 236 All quantities 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= 2.77D-11 DEPred=-1.20D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.60096327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45990 0.54010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 0.00000 3.16939 R3 2.54920 -0.00000 -0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 -0.00000 0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 -0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 -0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 -0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 -0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 -0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 0.00000 2.19014 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92200 0.00000 -0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 -0.00000 0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 -0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 -0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 -0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 0.00000 2.60166 R32 2.04222 -0.00000 -0.00000 0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 0.00000 2.65249 R34 2.03612 -0.00000 -0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 0.00000 2.77332 R36 2.64015 -0.00000 -0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 0.00000 2.64205 R38 2.61227 0.00000 -0.00000 0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 -0.00000 0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 -0.00000 0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 -0.00000 0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 -0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 -0.00000 0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 -0.00000 0.00000 -0.00000 -0.00036 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 0.000026 0.000004 NO Predicted change in Energy=-1.173208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233346 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988636 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708271 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726993 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084679 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934180 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217887 5.374848 12.012010 39 1 0 0.573432 6.221113 14.214736 40 1 0 0.611180 10.235627 12.696368 41 1 0 1.258289 9.376605 10.470356 42 1 0 4.713460 8.545385 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027736 39 H 6.720189 12.879666 10.420688 9.387535 9.294455 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394975 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279876 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390378 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746369 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199109 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495485 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117802 10.211565 9.408160 10.342651 40 H 12.356506 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666936 38 H 8.996785 10.104602 10.582921 10.075394 8.996779 39 H 11.060538 12.062833 12.374866 11.774168 10.784660 40 H 9.915989 10.629754 10.458096 9.580197 8.822492 41 H 7.515778 8.313500 8.233997 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198950 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750207 9.004282 9.370710 8.570117 7.244696 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443512 9.311941 8.855075 11.466960 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905256 9.018628 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494997 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427455363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075545085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000038 -0.000021 0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3339 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2318 1446. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000248 -0.000000577 2 9 -0.000001785 0.000002789 0.000000650 3 9 0.000000915 -0.000000034 0.000000339 4 8 -0.000001591 0.000000073 -0.000000586 5 1 -0.000001727 0.000000679 -0.000000348 6 7 -0.000002452 -0.000000385 -0.000001146 7 7 -0.000000900 -0.000000594 -0.000000642 8 7 -0.000001251 -0.000000741 -0.000000846 9 7 0.000000638 -0.000000282 0.000000106 10 7 0.000003673 -0.000000756 0.000001080 11 6 -0.000001648 -0.000000384 -0.000000831 12 6 -0.000002177 -0.000000604 -0.000001135 13 6 -0.000000662 -0.000000908 -0.000000693 14 6 -0.000000700 -0.000000076 -0.000000299 15 6 -0.000000542 0.000000771 0.000000136 16 6 -0.000001258 0.000001436 0.000000198 17 6 -0.000001090 0.000002107 0.000000597 18 6 -0.000000232 0.000002136 0.000000938 19 6 0.000000481 0.000001374 0.000000888 20 6 0.000000303 0.000000773 0.000000479 21 6 0.000000022 -0.000000159 -0.000000067 22 6 -0.000000085 -0.000000211 -0.000000143 23 6 -0.000000559 -0.000000367 -0.000000385 24 6 0.000000389 -0.000000377 -0.000000018 25 6 0.000001086 -0.000000461 0.000000199 26 6 0.000000856 -0.000000596 0.000000053 27 6 0.000001521 -0.000000654 0.000000273 28 6 0.000002425 -0.000000611 0.000000656 29 6 0.000002657 -0.000000496 0.000000824 30 6 0.000001989 -0.000000402 0.000000591 31 6 0.000003127 -0.000000713 0.000000837 32 1 -0.000001610 -0.000000239 -0.000000744 33 1 -0.000002600 -0.000000669 -0.000001339 34 1 -0.000001926 0.000001452 -0.000000048 35 1 -0.000000146 0.000002720 0.000001253 36 1 0.000000722 -0.000000194 0.000000187 37 1 -0.000000913 -0.000000430 -0.000000558 38 1 0.000000160 -0.000000651 -0.000000253 39 1 0.000001343 -0.000000781 0.000000142 40 1 0.000003366 -0.000000443 0.000001100 41 1 0.000002168 -0.000000299 0.000000699 42 1 0.000000031 -0.000001124 -0.000000532 43 1 -0.000000884 -0.000001423 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000008 Search for a local minimum. Step number 152 out of a maximum of 236 All quantities 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= 4.09D-12 DEPred=-1.17D-11 R=-3.49D-01 Trust test=-3.49D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.30611196D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 -0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02626 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08826 0.00000 0.00000 0.00003 0.00003 -3.08823 D80 0.05440 0.00000 0.00000 0.00003 0.00003 0.05442 D81 0.06367 0.00000 0.00000 0.00003 0.00003 0.06370 D82 -3.07686 0.00000 0.00000 0.00003 0.00003 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.586311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233336 5.344307 7.762073 2 9 0 -0.192796 7.364512 1.408818 3 9 0 2.988642 10.101255 4.849802 4 8 0 2.753300 5.899694 5.089459 5 1 0 1.810211 5.708274 5.017221 6 7 0 4.879505 6.223220 1.535624 7 7 0 4.822765 8.231659 2.565764 8 7 0 4.702744 7.230413 3.465415 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129057 9.168655 15.927189 11 6 0 4.929761 7.575332 1.428896 12 6 0 4.726989 6.045083 2.832380 13 6 0 4.435480 7.514589 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056953 2.292427 18 6 0 0.538593 9.448515 2.268183 19 6 0 1.343688 10.156667 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229476 7.105357 7.620682 23 6 0 1.796154 5.502946 9.373470 24 6 0 1.660163 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084708 6.438181 12.147085 27 6 0 0.722428 6.908536 13.395455 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744788 9.175769 12.537571 30 6 0 1.106496 8.695417 11.294132 31 6 0 0.175607 8.770773 14.882163 32 1 0 5.055384 8.089311 0.490454 33 1 0 4.634177 5.108349 3.353484 34 1 0 1.258244 6.267569 3.202137 35 1 0 -0.146270 9.934192 1.579234 36 1 0 2.592005 8.895554 6.618912 37 1 0 1.648497 4.628801 9.985846 38 1 0 1.217941 5.374853 12.012023 39 1 0 0.573488 6.221116 14.214751 40 1 0 0.611130 10.235622 12.696357 41 1 0 1.258235 9.376601 10.470344 42 1 0 4.713461 8.545378 5.033830 43 1 0 5.020851 6.851105 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801021 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669824 7 N 6.484101 5.219801 3.475086 4.011207 4.631695 8 N 5.302512 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630177 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576512 5.108187 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029031 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300968 26 C 4.663071 10.853593 8.384116 7.272155 7.203754 27 C 6.038596 12.030171 9.399860 8.609980 8.533387 28 C 6.743145 12.242466 9.258687 9.102423 9.042739 29 C 6.300893 11.314100 8.061835 8.380999 8.349509 30 C 4.997514 10.058772 6.859172 7.001856 6.986977 31 C 8.165206 13.551542 10.503885 10.525428 10.457911 32 H 8.268945 5.376999 5.227165 5.589711 6.057401 33 H 5.025473 5.672008 5.465882 2.679093 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059594 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623823 5.177872 5.087105 38 H 4.369673 10.880114 8.761945 7.110181 7.027746 39 H 6.720189 12.879692 10.420686 9.387536 9.294463 40 H 7.134681 11.674678 8.199942 9.014103 8.994654 41 H 4.954285 9.394958 5.925362 6.578603 6.595289 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715697 3.435967 5.579979 12.900106 17 C 4.757620 4.279878 4.388758 6.621087 13.697110 18 C 5.457351 4.463566 4.867596 6.861517 13.678177 19 C 5.528347 4.018035 4.466450 6.153802 12.905087 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439892 9.438707 3.704820 4.818496 27 C 12.585966 11.655283 10.702906 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119275 3.586219 5.785939 13.125085 35 H 6.247531 5.344452 5.863535 7.794857 14.368373 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685670 38 H 11.130217 10.506565 9.414428 4.059817 5.615680 39 H 13.390371 12.561748 11.559310 5.803115 3.480517 40 H 12.604776 11.152697 10.534841 4.841860 3.482035 41 H 10.143304 8.746379 8.095664 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484912 4.662939 4.679196 3.815961 2.384400 18 C 4.847223 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969159 7.608756 5.669431 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443649 10.009218 8.100947 7.267669 8.221875 27 C 12.702157 11.329634 9.336434 8.525508 9.416482 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978232 10.947595 8.687381 7.912679 8.567756 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281899 3.495484 3.790415 2.785412 2.174664 35 H 5.599368 6.359575 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516596 5.651035 6.785040 38 H 11.429011 9.850303 8.137404 7.309228 8.353971 39 H 13.575311 12.117793 10.211552 9.408158 10.342659 40 H 12.356512 11.480373 9.142535 8.407970 8.942003 41 H 9.923328 9.026059 6.718910 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082657 5.489168 4.282132 23 C 6.431179 7.629161 8.223994 7.788544 6.641304 24 C 6.545372 7.634434 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098714 8.430216 7.405386 26 C 8.961219 10.000754 10.341810 9.743717 8.708908 27 C 10.185907 11.163514 11.414967 10.771146 9.793511 28 C 10.427606 11.304071 11.386122 10.646327 9.752007 29 C 9.496605 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075099 8.282956 7.363496 31 C 11.786429 12.615667 12.637388 11.876738 11.035441 32 H 4.728558 4.847661 5.040749 5.009473 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287617 8.493304 9.166452 8.800777 7.666938 38 H 8.996802 10.104625 10.582942 10.075407 8.996785 39 H 11.060553 12.062853 12.374885 11.774181 10.784667 40 H 9.915982 10.629745 10.458088 9.580192 8.822491 41 H 7.515767 8.313486 8.233984 7.367714 6.489174 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272770 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600948 6.241743 6.585053 7.952694 35 H 6.010989 7.081354 9.173825 8.918117 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524692 5.229448 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575730 10.926282 11.472343 10.771198 9.400292 34 H 8.948258 10.227496 10.609007 9.791404 8.449725 35 H 11.198967 12.228340 12.148257 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258723 9.408739 9.522624 8.511984 7.226624 43 H 7.750192 9.004269 9.370706 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009016 3.572622 0.000000 35 H 13.357584 5.625499 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665106 7.289203 6.989747 10.101459 38 H 4.566884 12.443505 9.311928 8.855093 11.466985 39 H 2.665426 14.557948 11.648801 11.033980 13.189437 40 H 2.667060 13.165945 11.391362 10.310403 11.146970 41 H 4.582931 10.755169 8.959054 7.905245 9.018612 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779244 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201674 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313434 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424136 10.335902 8.854398 43 H 3.371640 6.048259 7.698148 9.818786 9.106271 41 42 43 41 H 0.000000 42 H 6.495013 0.000000 43 H 6.738161 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426402394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074492129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000026 0.000014 -0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001124 -0.000000274 -0.000000542 2 9 -0.000001787 0.000002788 0.000000660 3 9 0.000000986 0.000000030 0.000000396 4 8 -0.000001618 0.000000080 -0.000000585 5 1 -0.000001721 0.000000666 -0.000000357 6 7 -0.000002440 -0.000000394 -0.000001115 7 7 -0.000000935 -0.000000607 -0.000000647 8 7 -0.000001212 -0.000000710 -0.000000799 9 7 0.000000625 -0.000000296 0.000000126 10 7 0.000003667 -0.000000760 0.000001070 11 6 -0.000001640 -0.000000394 -0.000000826 12 6 -0.000002213 -0.000000604 -0.000001204 13 6 -0.000000644 -0.000000910 -0.000000730 14 6 -0.000000679 -0.000000028 -0.000000347 15 6 -0.000000542 0.000000690 0.000000152 16 6 -0.000001230 0.000001441 0.000000239 17 6 -0.000001093 0.000002094 0.000000579 18 6 -0.000000237 0.000002142 0.000000931 19 6 0.000000448 0.000001479 0.000000842 20 6 0.000000232 0.000000666 0.000000444 21 6 0.000000005 -0.000000147 -0.000000019 22 6 -0.000000103 -0.000000203 -0.000000137 23 6 -0.000000561 -0.000000359 -0.000000399 24 6 0.000000417 -0.000000369 -0.000000070 25 6 0.000001078 -0.000000478 0.000000209 26 6 0.000000854 -0.000000602 0.000000036 27 6 0.000001510 -0.000000697 0.000000265 28 6 0.000002415 -0.000000603 0.000000679 29 6 0.000002679 -0.000000473 0.000000794 30 6 0.000002002 -0.000000391 0.000000583 31 6 0.000003131 -0.000000700 0.000000873 32 1 -0.000001612 -0.000000237 -0.000000740 33 1 -0.000002590 -0.000000664 -0.000001339 34 1 -0.000001919 0.000001461 -0.000000044 35 1 -0.000000134 0.000002708 0.000001266 36 1 0.000000721 -0.000000208 0.000000182 37 1 -0.000000907 -0.000000419 -0.000000571 38 1 0.000000145 -0.000000642 -0.000000250 39 1 0.000001333 -0.000000781 0.000000140 40 1 0.000003374 -0.000000436 0.000001104 41 1 0.000002178 -0.000000304 0.000000707 42 1 0.000000032 -0.000001132 -0.000000531 43 1 -0.000000892 -0.000001423 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000015 Search for a local minimum. Step number 153 out of a maximum of 236 All quantities 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= 1.27D-11 DEPred=-1.59D-12 R=-8.03D+00 Trust test=-8.03D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.98560412D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 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1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 -0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00005 -0.00005 -3.08828 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05438 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000030 0.000004 NO Predicted change in Energy=-4.638406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233355 5.344308 7.762076 2 9 0 -0.192804 7.364490 1.408832 3 9 0 2.988632 10.101257 4.849799 4 8 0 2.753316 5.899695 5.089462 5 1 0 1.810228 5.708268 5.017226 6 7 0 4.879505 6.223230 1.535619 7 7 0 4.822754 8.231670 2.565757 8 7 0 4.702746 7.230424 3.465410 9 7 0 1.899197 7.717134 8.766762 10 7 0 -0.129072 9.168658 15.927183 11 6 0 4.929750 7.575342 1.428890 12 6 0 4.726996 6.045093 2.832376 13 6 0 4.435486 7.514599 4.850573 14 6 0 2.939407 7.292770 5.172215 15 6 0 2.056324 8.057330 4.144993 16 6 0 1.276532 7.346194 3.234060 17 6 0 0.555191 8.056937 2.292437 18 6 0 0.538577 9.448498 2.268191 19 6 0 1.343672 10.156657 3.144543 20 6 0 2.093872 9.443095 4.035544 21 6 0 2.584514 7.821475 6.499730 22 6 0 2.229487 7.105357 7.620684 23 6 0 1.796169 5.502946 9.373473 24 6 0 1.660170 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084658 6.438177 12.147072 27 6 0 0.722373 6.908533 13.395440 28 6 0 0.550622 8.280953 13.594275 29 6 0 0.744835 9.175774 12.537580 30 6 0 1.106546 8.695421 11.294143 31 6 0 0.175597 8.770775 14.882158 32 1 0 5.055364 8.089321 0.490446 33 1 0 4.634196 5.108359 3.353481 34 1 0 1.258250 6.267558 3.202146 35 1 0 -0.146292 9.934171 1.579244 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648518 4.628800 9.985848 38 1 0 1.217849 5.374845 12.012001 39 1 0 0.573392 6.221110 14.214726 40 1 0 0.611215 10.235631 12.696375 41 1 0 1.258326 9.376608 10.470364 42 1 0 4.713461 8.545390 5.033824 43 1 0 5.020862 6.851119 5.483615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094441 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440430 4.153933 4.669822 7 N 6.484102 5.219798 3.475083 4.011206 4.631692 8 N 5.302515 5.311676 3.618895 2.865076 3.618252 9 N 2.598337 7.657673 4.713121 4.189885 4.254700 10 N 9.320712 14.630160 11.545486 11.681201 11.608718 11 C 7.235835 5.126930 4.674484 4.576511 5.108183 12 C 5.568778 5.288830 4.852254 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524945 3.609041 2.354482 2.456260 2.517825 16 C 5.042419 2.343233 3.623847 2.777728 2.479378 17 C 6.331788 1.348976 4.079336 4.160384 3.809965 18 C 7.063953 2.369917 3.618503 5.045656 4.812858 19 C 6.728436 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417652 6.559730 4.407526 4.361106 24 C 2.557299 8.559283 6.029032 4.879373 4.869718 25 C 3.983313 9.786914 7.035961 6.335607 6.300966 26 C 4.663072 10.853560 8.384120 7.272155 7.203744 27 C 6.038597 12.030138 9.399862 8.609980 8.533378 28 C 6.743146 12.242451 9.258686 9.102422 9.042737 29 C 6.300894 11.314104 8.061831 8.380999 8.349514 30 C 4.997515 10.058781 6.859169 7.001857 6.986983 31 C 8.165207 13.551526 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227162 5.589708 6.057397 33 H 5.025477 5.672012 5.465883 2.679096 3.332076 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059589 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189106 7.623824 5.177871 5.087103 38 H 4.369674 10.880066 8.761951 7.110181 7.027729 39 H 6.720190 12.879647 10.420690 9.387535 9.294449 40 H 7.134682 11.674696 8.199935 9.014104 8.994664 41 H 4.954286 9.394986 5.925355 6.578603 6.595304 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902828 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670151 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636936 12.034575 16 C 4.138498 3.715695 3.435967 5.579973 12.900095 17 C 4.757620 4.279875 4.388759 6.621080 13.697096 18 C 5.457350 4.463562 4.867596 6.861511 13.678162 19 C 5.528346 4.018032 4.466450 6.153798 12.905076 20 C 4.937298 3.327855 3.468024 5.039966 12.100738 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453267 7.934176 6.807170 2.298117 7.752104 24 C 8.844085 7.969742 6.992068 1.332971 6.837549 25 C 10.264088 9.270738 8.353273 2.431061 5.370234 26 C 11.271646 10.439903 9.438721 3.704821 4.818496 27 C 12.585974 11.655293 10.702919 4.843905 3.498978 28 C 12.976311 11.827162 10.997165 5.043950 2.586979 29 C 12.118423 10.814713 10.087304 4.204671 3.500453 30 C 10.750616 9.497894 8.738874 2.823650 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986573 4.119273 3.586220 5.785934 13.125075 35 H 6.247530 5.344449 5.863535 7.794850 14.368356 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685674 38 H 11.130232 10.506584 9.414451 4.059819 5.615680 39 H 13.390384 12.561763 11.559328 5.803116 3.480517 40 H 12.604767 11.152683 10.534828 4.841858 3.482036 41 H 10.143294 8.746362 8.095648 2.463094 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000113 3.234047 2.078033 4.612356 11.872696 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426262 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788091 7.188158 5.609756 4.707550 5.824909 24 C 8.969161 7.608759 5.669436 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443658 10.009231 8.100964 7.267672 8.221865 27 C 12.702165 11.329645 9.336449 8.525510 9.416472 28 C 12.948793 11.758386 9.598531 8.809875 9.571107 29 C 11.978226 10.947591 8.687375 7.912677 8.567756 30 C 10.639299 9.577755 7.348182 6.542539 7.240137 31 C 14.318570 13.165934 10.970749 10.203241 10.923958 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495486 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915496 6.516600 5.651035 6.785036 38 H 11.429026 9.850323 8.137431 7.309232 8.353957 39 H 13.575323 12.117809 10.211574 9.408161 10.342646 40 H 12.356501 11.480363 9.142520 8.407966 8.942006 41 H 9.923315 9.026047 6.718889 5.936228 6.510577 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272007 2.990417 22 C 4.495397 5.665597 6.082653 5.489165 4.282130 23 C 6.431172 7.629152 8.223986 7.788539 6.641301 24 C 6.545364 7.634425 7.998955 7.393605 6.290130 25 C 7.850298 8.852049 9.098704 8.430209 7.405382 26 C 8.961199 10.000727 10.341785 9.743700 8.708899 27 C 10.185887 11.163488 11.414942 10.771129 9.793501 28 C 10.427597 11.304059 11.386110 10.646318 9.752001 29 C 9.496607 10.307799 10.275081 9.463080 8.612548 30 C 8.173998 9.041149 9.075105 8.282960 7.363497 31 C 11.786419 12.615654 12.637374 11.876728 11.035435 32 H 4.728554 4.847657 5.040744 5.009468 4.813612 33 H 4.036840 5.143754 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287609 8.493295 9.166444 8.800772 7.666935 38 H 8.996773 10.104586 10.582906 10.075384 8.996774 39 H 11.060526 12.062817 12.374851 11.774158 10.784655 40 H 9.915992 10.629759 10.458102 9.580200 8.822493 41 H 7.515784 8.313509 8.234006 7.367728 6.489181 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157355 3.788991 2.470722 1.398111 31 C 8.773207 7.727941 6.606858 5.678594 4.211264 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289579 6.667113 7.264850 8.713826 34 H 3.879135 4.600944 6.241735 6.585046 7.952686 35 H 6.010987 7.081350 9.173817 8.918108 9.959509 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183762 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465776 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049761 5.868277 7.063601 43 H 2.812450 3.524696 5.229456 5.430414 6.752145 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424561 13.664112 13.857841 12.841125 11.518697 33 H 9.575744 10.926295 11.472349 10.771196 9.400289 34 H 8.948236 10.227476 10.608998 9.791406 8.449730 35 H 11.198937 12.228310 12.148242 11.020635 9.873367 36 H 6.234690 7.305144 7.293880 6.206545 4.909627 37 H 2.874486 4.204788 5.250175 5.291781 4.306132 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258744 9.408757 9.522630 8.511975 7.226613 43 H 7.750218 9.004293 9.370714 8.570114 7.244692 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994203 5.009013 3.572626 0.000000 35 H 13.357568 5.625493 7.020644 4.248599 0.000000 36 H 8.610217 6.654039 5.401521 4.512158 5.828830 37 H 6.580220 10.665105 7.289207 6.989739 10.101450 38 H 4.566884 12.443518 9.311950 8.855062 11.466942 39 H 2.665426 14.557958 11.648819 11.033952 13.189396 40 H 2.667060 13.165934 11.391355 10.310414 11.146986 41 H 4.582931 10.755155 8.959044 7.905263 9.018639 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746827 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585524 2.201671 0.000000 39 H 8.302039 4.644863 2.446116 0.000000 40 H 6.531072 6.313438 4.946070 4.292225 0.000000 41 H 4.104120 4.788390 4.288635 4.944345 2.472205 42 H 2.671270 7.018269 8.424168 10.335928 8.854379 43 H 3.371640 6.048265 7.698190 9.818819 9.106252 41 42 43 41 H 0.000000 42 H 6.494986 0.000000 43 H 6.738133 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428577725 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076667426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000044 -0.000024 0.000013 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3031. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3437 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2897 1246. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001153 -0.000000207 -0.000000583 2 9 -0.000001780 0.000002786 0.000000635 3 9 0.000000896 -0.000000054 0.000000333 4 8 -0.000001538 0.000000069 -0.000000582 5 1 -0.000001750 0.000000688 -0.000000336 6 7 -0.000002476 -0.000000359 -0.000001186 7 7 -0.000000847 -0.000000583 -0.000000624 8 7 -0.000001315 -0.000000785 -0.000000928 9 7 0.000000649 -0.000000265 0.000000080 10 7 0.000003689 -0.000000764 0.000001053 11 6 -0.000001661 -0.000000381 -0.000000839 12 6 -0.000002111 -0.000000591 -0.000001033 13 6 -0.000000694 -0.000000913 -0.000000650 14 6 -0.000000744 -0.000000083 -0.000000247 15 6 -0.000000523 0.000000750 0.000000147 16 6 -0.000001271 0.000001435 0.000000165 17 6 -0.000001085 0.000002157 0.000000619 18 6 -0.000000238 0.000002100 0.000000946 19 6 0.000000458 0.000001350 0.000000870 20 6 0.000000352 0.000000819 0.000000487 21 6 0.000000047 -0.000000183 -0.000000163 22 6 -0.000000063 -0.000000239 -0.000000122 23 6 -0.000000540 -0.000000388 -0.000000396 24 6 0.000000349 -0.000000385 0.000000032 25 6 0.000001095 -0.000000433 0.000000189 26 6 0.000000852 -0.000000599 0.000000057 27 6 0.000001529 -0.000000650 0.000000266 28 6 0.000002447 -0.000000644 0.000000607 29 6 0.000002652 -0.000000489 0.000000822 30 6 0.000001994 -0.000000423 0.000000574 31 6 0.000003085 -0.000000680 0.000000920 32 1 -0.000001608 -0.000000240 -0.000000752 33 1 -0.000002611 -0.000000680 -0.000001337 34 1 -0.000001940 0.000001457 -0.000000056 35 1 -0.000000151 0.000002729 0.000001251 36 1 0.000000723 -0.000000175 0.000000200 37 1 -0.000000918 -0.000000432 -0.000000547 38 1 0.000000169 -0.000000657 -0.000000259 39 1 0.000001342 -0.000000785 0.000000152 40 1 0.000003364 -0.000000435 0.000001105 41 1 0.000002164 -0.000000296 0.000000700 42 1 0.000000030 -0.000001114 -0.000000531 43 1 -0.000000867 -0.000001426 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000018 Search for a local minimum. Step number 154 out of a maximum of 236 All quantities 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= -1.00D-11 DEPred=-4.64D-12 R= 2.16D+00 Trust test= 2.16D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.93215211D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00005 0.00005 -3.08823 D80 0.05438 0.00000 0.00000 0.00005 0.00005 0.05443 D81 0.06365 0.00000 0.00000 0.00005 0.00005 0.06370 D82 -3.07688 0.00000 0.00000 0.00005 0.00005 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000030 0.000004 NO Predicted change in Energy=-4.780253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233335 5.344307 7.762073 2 9 0 -0.192796 7.364512 1.408817 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753300 5.899694 5.089459 5 1 0 1.810211 5.708274 5.017221 6 7 0 4.879506 6.223220 1.535624 7 7 0 4.822765 8.231659 2.565764 8 7 0 4.702744 7.230413 3.465416 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129056 9.168655 15.927189 11 6 0 4.929762 7.575332 1.428897 12 6 0 4.726989 6.045083 2.832380 13 6 0 4.435480 7.514589 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056953 2.292427 18 6 0 0.538593 9.448515 2.268183 19 6 0 1.343688 10.156667 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584506 7.821474 6.499728 22 6 0 2.229476 7.105357 7.620682 23 6 0 1.796154 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084709 6.438181 12.147085 27 6 0 0.722429 6.908536 13.395455 28 6 0 0.550628 8.280952 13.594278 29 6 0 0.744788 9.175769 12.537571 30 6 0 1.106496 8.695417 11.294132 31 6 0 0.175608 8.770773 14.882163 32 1 0 5.055385 8.089312 0.490454 33 1 0 4.634177 5.108349 3.353484 34 1 0 1.258244 6.267569 3.202136 35 1 0 -0.146271 9.934193 1.579234 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648496 4.628801 9.985846 38 1 0 1.217942 5.374853 12.012023 39 1 0 0.573489 6.221116 14.214751 40 1 0 0.611130 10.235622 12.696357 41 1 0 1.258235 9.376601 10.470344 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020851 6.851105 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219801 3.475086 4.011208 4.631695 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657682 4.713120 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576513 5.108187 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417663 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029031 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300968 26 C 4.663071 10.853594 8.384116 7.272155 7.203754 27 C 6.038596 12.030172 9.399860 8.609980 8.533387 28 C 6.743145 12.242467 9.258687 9.102423 9.042739 29 C 6.300893 11.314100 8.061835 8.380999 8.349509 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551543 10.503885 10.525428 10.457911 32 H 8.268945 5.377000 5.227165 5.589711 6.057402 33 H 5.025473 5.672007 5.465882 2.679093 3.332075 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189118 7.623823 5.177872 5.087105 38 H 4.369672 10.880115 8.761944 7.110181 7.027746 39 H 6.720189 12.879692 10.420686 9.387536 9.294463 40 H 7.134681 11.674679 8.199942 9.014103 8.994655 41 H 4.954285 9.394959 5.925362 6.578603 6.595290 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715698 3.435967 5.579979 12.900106 17 C 4.757621 4.279878 4.388758 6.621087 13.697110 18 C 5.457352 4.463566 4.867596 6.861517 13.678177 19 C 5.528347 4.018036 4.466451 6.153802 12.905087 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439891 9.438707 3.704820 4.818496 27 C 12.585966 11.655283 10.702906 4.843904 3.498978 28 C 12.976309 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119276 3.586219 5.785940 13.125086 35 H 6.247531 5.344453 5.863536 7.794857 14.368373 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130217 10.506565 9.414428 4.059817 5.615680 39 H 13.390371 12.561748 11.559309 5.803115 3.480517 40 H 12.604776 11.152697 10.534841 4.841860 3.482035 41 H 10.143305 8.746379 8.095664 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234046 2.078033 4.612350 11.872687 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188155 5.609751 4.707550 5.824913 24 C 8.969160 7.608756 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989847 6.140868 7.021120 26 C 11.443649 10.009218 8.100947 7.267669 8.221875 27 C 12.702157 11.329634 9.336433 8.525508 9.416482 28 C 12.948792 11.758382 9.598526 8.809875 9.571113 29 C 11.978232 10.947595 8.687381 7.912679 8.567757 30 C 10.639306 9.577760 7.348189 6.542541 7.240136 31 C 14.318569 13.165930 10.970743 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516596 5.651035 6.785041 38 H 11.429011 9.850303 8.137403 7.309227 8.353971 39 H 13.575311 12.117793 10.211552 9.408158 10.342659 40 H 12.356512 11.480373 9.142535 8.407970 8.942003 41 H 9.923328 9.026059 6.718910 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082657 5.489168 4.282132 23 C 6.431180 7.629161 8.223994 7.788544 6.641304 24 C 6.545372 7.634434 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098714 8.430216 7.405386 26 C 8.961220 10.000754 10.341811 9.743717 8.708908 27 C 10.185907 11.163515 11.414967 10.771146 9.793511 28 C 10.427607 11.304072 11.386122 10.646327 9.752007 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786429 12.615668 12.637388 11.876738 11.035441 32 H 4.728559 4.847662 5.040750 5.009474 4.813616 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287617 8.493304 9.166452 8.800777 7.666938 38 H 8.996802 10.104625 10.582942 10.075407 8.996785 39 H 11.060554 12.062854 12.374886 11.774181 10.784667 40 H 9.915983 10.629746 10.458088 9.580192 8.822491 41 H 7.515768 8.313486 8.233984 7.367714 6.489175 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667108 7.264845 8.713821 34 H 3.879137 4.600949 6.241743 6.585054 7.952694 35 H 6.010988 7.081354 9.173825 8.918117 9.959521 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524692 5.229448 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575730 10.926282 11.472343 10.771198 9.400292 34 H 8.948258 10.227496 10.609008 9.791404 8.449726 35 H 11.198967 12.228340 12.148257 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258723 9.408738 9.522624 8.511984 7.226623 43 H 7.750192 9.004268 9.370705 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994213 5.009016 3.572622 0.000000 35 H 13.357584 5.625500 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828830 37 H 6.580216 10.665106 7.289203 6.989748 10.101459 38 H 4.566885 12.443505 9.311928 8.855093 11.466985 39 H 2.665426 14.557948 11.648801 11.033980 13.189438 40 H 2.667060 13.165946 11.391362 10.310404 11.146970 41 H 4.582931 10.755169 8.959055 7.905246 9.018612 42 H 10.845854 4.578993 3.826620 4.525709 6.122093 43 H 10.746818 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313434 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424135 10.335901 8.854398 43 H 3.371640 6.048259 7.698147 9.818785 9.106271 41 42 43 41 H 0.000000 42 H 6.495012 0.000000 43 H 6.738161 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426136913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074226656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000044 0.000024 -0.000013 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2855 2708. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001116 -0.000000293 -0.000000544 2 9 -0.000001788 0.000002789 0.000000666 3 9 0.000000995 0.000000039 0.000000399 4 8 -0.000001643 0.000000080 -0.000000589 5 1 -0.000001711 0.000000663 -0.000000362 6 7 -0.000002429 -0.000000406 -0.000001097 7 7 -0.000000956 -0.000000609 -0.000000654 8 7 -0.000001190 -0.000000693 -0.000000764 9 7 0.000000619 -0.000000307 0.000000142 10 7 0.000003660 -0.000000757 0.000001078 11 6 -0.000001634 -0.000000396 -0.000000823 12 6 -0.000002239 -0.000000611 -0.000001248 13 6 -0.000000627 -0.000000903 -0.000000747 14 6 -0.000000663 -0.000000032 -0.000000359 15 6 -0.000000546 0.000000707 0.000000149 16 6 -0.000001228 0.000001440 0.000000248 17 6 -0.000001097 0.000002066 0.000000570 18 6 -0.000000237 0.000002156 0.000000924 19 6 0.000000465 0.000001493 0.000000857 20 6 0.000000213 0.000000646 0.000000441 21 6 -0.000000005 -0.000000142 0.000000021 22 6 -0.000000111 -0.000000185 -0.000000146 23 6 -0.000000564 -0.000000350 -0.000000393 24 6 0.000000436 -0.000000361 -0.000000094 25 6 0.000001072 -0.000000489 0.000000212 26 6 0.000000853 -0.000000599 0.000000033 27 6 0.000001506 -0.000000704 0.000000265 28 6 0.000002410 -0.000000593 0.000000688 29 6 0.000002682 -0.000000473 0.000000792 30 6 0.000002001 -0.000000389 0.000000592 31 6 0.000003144 -0.000000709 0.000000850 32 1 -0.000001613 -0.000000237 -0.000000736 33 1 -0.000002587 -0.000000660 -0.000001340 34 1 -0.000001913 0.000001457 -0.000000041 35 1 -0.000000133 0.000002706 0.000001265 36 1 0.000000721 -0.000000215 0.000000176 37 1 -0.000000907 -0.000000415 -0.000000578 38 1 0.000000141 -0.000000636 -0.000000244 39 1 0.000001332 -0.000000778 0.000000138 40 1 0.000003375 -0.000000439 0.000001105 41 1 0.000002181 -0.000000304 0.000000707 42 1 0.000000032 -0.000001136 -0.000000531 43 1 -0.000000900 -0.000001422 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003660 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000021 Search for a local minimum. Step number 155 out of a maximum of 236 All quantities 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= 5.00D-12 DEPred=-4.78D-12 R=-1.05D+00 Trust test=-1.05D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.00485936D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00006 -0.00006 -3.08829 D80 0.05443 -0.00000 0.00000 -0.00006 -0.00006 0.05437 D81 0.06370 -0.00000 0.00000 -0.00006 -0.00006 0.06364 D82 -3.07683 -0.00000 0.00000 -0.00006 -0.00006 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.541500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233360 5.344308 7.762077 2 9 0 -0.192806 7.364484 1.408835 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753320 5.899695 5.089463 5 1 0 1.810232 5.708267 5.017227 6 7 0 4.879505 6.223232 1.535618 7 7 0 4.822751 8.231673 2.565755 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129076 9.168659 15.927181 11 6 0 4.929747 7.575344 1.428888 12 6 0 4.726999 6.045096 2.832375 13 6 0 4.435487 7.514602 4.850572 14 6 0 2.939409 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144994 16 6 0 1.276532 7.346191 3.234062 17 6 0 0.555189 8.056932 2.292439 18 6 0 0.538573 9.448494 2.268193 19 6 0 1.343667 10.156654 3.144544 20 6 0 2.093870 9.443094 4.035545 21 6 0 2.584516 7.821475 6.499730 22 6 0 2.229489 7.105357 7.620685 23 6 0 1.796173 5.502946 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084644 6.438176 12.147068 27 6 0 0.722359 6.908532 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744848 9.175776 12.537583 30 6 0 1.106560 8.695422 11.294146 31 6 0 0.175594 8.770776 14.882156 32 1 0 5.055359 8.089324 0.490444 33 1 0 4.634201 5.108361 3.353481 34 1 0 1.258251 6.267555 3.202149 35 1 0 -0.146298 9.934165 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648524 4.628800 9.985849 38 1 0 1.217825 5.374843 12.011996 39 1 0 0.573366 6.221109 14.214719 40 1 0 0.611237 10.235633 12.696380 41 1 0 1.258351 9.376610 10.470370 42 1 0 4.713461 8.545393 5.033823 43 1 0 5.020865 6.851122 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631691 8 N 5.302515 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630156 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246929 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417649 6.559730 4.407526 4.361105 24 C 2.557299 8.559280 6.029032 4.879372 4.869717 25 C 3.983313 9.786911 7.035961 6.335607 6.300965 26 C 4.663072 10.853551 8.384120 7.272154 7.203741 27 C 6.038597 12.030130 9.399863 8.609980 8.533376 28 C 6.743146 12.242447 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061830 8.380999 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551522 10.503884 10.525427 10.457908 32 H 8.268944 5.376994 5.227161 5.589708 6.057396 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189104 7.623824 5.177871 5.087102 38 H 4.369674 10.880053 8.761953 7.110181 7.027724 39 H 6.720190 12.879635 10.420691 9.387535 9.294445 40 H 7.134682 11.674701 8.199933 9.014104 8.994666 41 H 4.954286 9.394994 5.925353 6.578604 6.595307 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715694 3.435967 5.579972 12.900093 17 C 4.757620 4.279874 4.388759 6.621079 13.697092 18 C 5.457350 4.463561 4.867596 6.861510 13.678159 19 C 5.528345 4.018031 4.466450 6.153796 12.905073 20 C 4.937298 3.327854 3.468024 5.039966 12.100736 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738872 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119273 3.586220 5.785932 13.125072 35 H 6.247530 5.344448 5.863535 7.794849 14.368351 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685675 38 H 11.130237 10.506590 9.414458 4.059820 5.615679 39 H 13.390387 12.561767 11.559333 5.803117 3.480517 40 H 12.604765 11.152680 10.534825 4.841857 3.482036 41 H 10.143291 8.746357 8.095643 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937499 43 H 4.000112 3.234048 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009234 8.100969 7.267672 8.221862 27 C 12.702167 11.329648 9.336453 8.525510 9.416469 28 C 12.948794 11.758387 9.598532 8.809875 9.571105 29 C 11.978224 10.947590 8.687373 7.912676 8.567756 30 C 10.639297 9.577754 7.348179 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429031 9.850329 8.137439 7.309233 8.353953 39 H 13.575327 12.117813 10.211580 9.408161 10.342642 40 H 12.356498 11.480361 9.142516 8.407966 8.942007 41 H 9.923311 9.026044 6.718884 5.936227 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495396 5.665596 6.082652 5.489165 4.282130 23 C 6.431170 7.629150 8.223984 7.788538 6.641301 24 C 6.545362 7.634423 7.998953 7.393603 6.290129 25 C 7.850296 8.852047 9.098701 8.430207 7.405381 26 C 8.961194 10.000720 10.341779 9.743696 8.708897 27 C 10.185882 11.163481 11.414935 10.771124 9.793499 28 C 10.427595 11.304056 11.386106 10.646316 9.752000 29 C 9.496608 10.307800 10.275081 9.463080 8.612547 30 C 8.173999 9.041150 9.075107 8.282960 7.363497 31 C 11.786416 12.615651 12.637371 11.876725 11.035433 32 H 4.728554 4.847656 5.040743 5.009466 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493293 9.166442 8.800771 7.666934 38 H 8.996765 10.104576 10.582897 10.075378 8.996771 39 H 11.060519 12.062808 12.374842 11.774152 10.784652 40 H 9.915995 10.629763 10.458105 9.580202 8.822493 41 H 7.515789 8.313515 8.234012 7.367732 6.489182 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413278 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241733 6.585044 7.952684 35 H 6.010987 7.081348 9.173814 8.918105 9.959506 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049762 5.868278 7.063603 43 H 2.812450 3.524697 5.229458 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518695 33 H 9.575747 10.926298 11.472350 10.771196 9.400288 34 H 8.948231 10.227470 10.608996 9.791407 8.449732 35 H 11.198929 12.228302 12.148238 11.020636 9.873369 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408762 9.522631 8.511973 7.226610 43 H 7.750225 9.004299 9.370717 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994200 5.009012 3.572627 0.000000 35 H 13.357563 5.625492 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512157 5.828830 37 H 6.580221 10.665105 7.289208 6.989737 10.101448 38 H 4.566884 12.443521 9.311956 8.855053 11.466931 39 H 2.665426 14.557961 11.648823 11.033945 13.189385 40 H 2.667060 13.165931 11.391353 10.310417 11.146991 41 H 4.582931 10.755152 8.959041 7.905268 9.018646 42 H 10.845861 4.578994 3.826620 4.525709 6.122094 43 H 10.746829 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424177 10.335935 8.854374 43 H 3.371640 6.048267 7.698201 9.818828 9.106247 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738126 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429124076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077213770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000056 -0.000031 0.000017 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3192 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001158 -0.000000195 -0.000000586 2 9 -0.000001779 0.000002786 0.000000631 3 9 0.000000879 -0.000000070 0.000000320 4 8 -0.000001523 0.000000070 -0.000000579 5 1 -0.000001755 0.000000691 -0.000000332 6 7 -0.000002482 -0.000000351 -0.000001199 7 7 -0.000000832 -0.000000581 -0.000000621 8 7 -0.000001332 -0.000000798 -0.000000950 9 7 0.000000654 -0.000000262 0.000000071 10 7 0.000003694 -0.000000765 0.000001050 11 6 -0.000001665 -0.000000379 -0.000000842 12 6 -0.000002093 -0.000000588 -0.000001004 13 6 -0.000000704 -0.000000915 -0.000000636 14 6 -0.000000756 -0.000000094 -0.000000232 15 6 -0.000000523 0.000000760 0.000000144 16 6 -0.000001276 0.000001434 0.000000155 17 6 -0.000001083 0.000002171 0.000000624 18 6 -0.000000240 0.000002090 0.000000949 19 6 0.000000458 0.000001332 0.000000872 20 6 0.000000375 0.000000843 0.000000497 21 6 0.000000055 -0.000000190 -0.000000185 22 6 -0.000000056 -0.000000243 -0.000000120 23 6 -0.000000540 -0.000000393 -0.000000397 24 6 0.000000334 -0.000000388 0.000000048 25 6 0.000001100 -0.000000427 0.000000187 26 6 0.000000854 -0.000000597 0.000000057 27 6 0.000001533 -0.000000647 0.000000267 28 6 0.000002451 -0.000000651 0.000000596 29 6 0.000002646 -0.000000488 0.000000823 30 6 0.000001992 -0.000000428 0.000000570 31 6 0.000003076 -0.000000674 0.000000933 32 1 -0.000001606 -0.000000240 -0.000000754 33 1 -0.000002614 -0.000000683 -0.000001336 34 1 -0.000001944 0.000001457 -0.000000059 35 1 -0.000000153 0.000002733 0.000001249 36 1 0.000000723 -0.000000170 0.000000202 37 1 -0.000000919 -0.000000435 -0.000000541 38 1 0.000000173 -0.000000661 -0.000000262 39 1 0.000001344 -0.000000785 0.000000155 40 1 0.000003362 -0.000000434 0.000001105 41 1 0.000002161 -0.000000295 0.000000699 42 1 0.000000030 -0.000001112 -0.000000531 43 1 -0.000000862 -0.000001426 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000025 Search for a local minimum. Step number 156 out of a maximum of 236 All quantities 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= -1.23D-11 DEPred=-7.54D-12 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-9.46065508D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 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1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10583 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D79 -3.08829 0.00000 0.00000 0.00007 0.00007 -3.08822 D80 0.05437 0.00000 0.00000 0.00007 0.00007 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06371 D82 -3.07689 0.00000 0.00000 0.00007 0.00007 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13496 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.732340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233331 5.344307 7.762072 2 9 0 -0.192794 7.364516 1.408815 3 9 0 2.988643 10.101255 4.849803 4 8 0 2.753297 5.899694 5.089459 5 1 0 1.810208 5.708274 5.017220 6 7 0 4.879506 6.223219 1.535625 7 7 0 4.822768 8.231658 2.565766 8 7 0 4.702744 7.230411 3.465417 9 7 0 1.899190 7.717134 8.766761 10 7 0 -0.129054 9.168655 15.927190 11 6 0 4.929764 7.575330 1.428898 12 6 0 4.726988 6.045082 2.832381 13 6 0 4.435479 7.514587 4.850578 14 6 0 2.939397 7.292767 5.172214 15 6 0 2.056325 8.057336 4.144988 16 6 0 1.276532 7.346207 3.234050 17 6 0 0.555200 8.056956 2.292425 18 6 0 0.538596 9.448517 2.268182 19 6 0 1.343691 10.156669 3.144539 20 6 0 2.093883 9.443101 4.035543 21 6 0 2.584505 7.821474 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796151 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323971 11.084327 26 6 0 1.084717 6.438182 12.147087 27 6 0 0.722438 6.908536 13.395458 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744780 9.175768 12.537569 30 6 0 1.106487 8.695416 11.294130 31 6 0 0.175610 8.770772 14.882164 32 1 0 5.055389 8.089310 0.490456 33 1 0 4.634174 5.108347 3.353484 34 1 0 1.258243 6.267571 3.202134 35 1 0 -0.146267 9.934196 1.579233 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648492 4.628801 9.985845 38 1 0 1.217957 5.374854 12.012027 39 1 0 0.573506 6.221117 14.214755 40 1 0 0.611116 10.235621 12.696354 41 1 0 1.258220 9.376600 10.470340 42 1 0 4.713460 8.545376 5.033832 43 1 0 5.020849 6.851102 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094449 0.000000 3 F 5.628530 5.426940 0.000000 4 O 2.778791 4.936831 4.214965 0.000000 5 H 2.801021 4.446993 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657683 4.713120 4.189885 4.254702 10 N 9.320711 14.630182 11.545488 11.681202 11.608721 11 C 7.235835 5.126934 4.674488 4.576513 5.108188 12 C 5.568775 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524948 3.609042 2.354482 2.456260 2.517827 16 C 5.042425 2.343233 3.623847 2.777728 2.479381 17 C 6.331795 1.348976 4.079336 4.160385 3.809968 18 C 7.063958 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843058 2.389684 2.694991 22 C 1.766720 6.672469 4.150845 2.852210 2.984231 23 C 1.677169 8.417665 6.559729 4.407526 4.361108 24 C 2.557299 8.559296 6.029031 4.879373 4.869720 25 C 3.983313 9.786930 7.035960 6.335607 6.300969 26 C 4.663071 10.853599 8.384116 7.272155 7.203756 27 C 6.038596 12.030178 9.399859 8.609981 8.533389 28 C 6.743145 12.242470 9.258687 9.102423 9.042740 29 C 6.300893 11.314100 8.061836 8.380999 8.349509 30 C 4.997514 10.058772 6.859173 7.001856 6.986976 31 C 8.165206 13.551547 10.503885 10.525428 10.457911 32 H 8.268945 5.377001 5.227166 5.589712 6.057403 33 H 5.025472 5.672007 5.465882 2.679093 3.332074 34 H 4.753551 2.554367 4.517325 2.435675 1.977881 35 H 8.059595 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189120 7.623823 5.177872 5.087106 38 H 4.369672 10.880123 8.761943 7.110181 7.027749 39 H 6.720189 12.879700 10.420685 9.387536 9.294465 40 H 7.134681 11.674676 8.199943 9.014103 8.994653 41 H 4.954285 9.394954 5.925363 6.578603 6.595287 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520259 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093892 14 C 4.258255 3.349951 2.454880 3.766018 11.340365 15 C 4.259474 3.190225 2.854673 4.636940 12.034583 16 C 4.138499 3.715698 3.435966 5.579980 12.900108 17 C 4.757621 4.279879 4.388758 6.621088 13.697113 18 C 5.457352 4.463567 4.867597 6.861518 13.678179 19 C 5.528347 4.018037 4.466451 6.153802 12.905089 20 C 4.937300 3.327860 3.468025 5.039969 12.100746 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453265 7.934173 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353268 2.431061 5.370234 26 C 11.271635 10.439889 9.438705 3.704820 4.818496 27 C 12.585965 11.655281 10.702904 4.843904 3.498978 28 C 12.976308 11.827159 10.997161 5.043951 2.586979 29 C 12.118428 10.814721 10.087311 4.204673 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378692 13.174990 12.377793 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986573 4.119276 3.586219 5.785941 13.125088 35 H 6.247532 5.344454 5.863536 7.794859 14.368376 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838222 7.655901 3.329687 7.685670 38 H 11.130214 10.506561 9.414424 4.059816 5.615680 39 H 13.390369 12.561745 11.559306 5.803115 3.480518 40 H 12.604777 11.152699 10.534843 4.841861 3.482035 41 H 10.143306 8.746381 8.095667 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937490 43 H 4.000113 3.234046 2.078033 4.612349 11.872685 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484914 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771310 5.503597 3.564744 2.556191 3.607865 23 C 8.788090 7.188154 5.609750 4.707550 5.824914 24 C 8.969159 7.608755 5.669430 4.773103 5.746762 25 C 10.325550 9.034229 6.989846 6.140868 7.021121 26 C 11.443648 10.009216 8.100944 7.267669 8.221877 27 C 12.702156 11.329632 9.336430 8.525508 9.416484 28 C 12.948792 11.758381 9.598525 8.809875 9.571114 29 C 11.978233 10.947596 8.687382 7.912680 8.567757 30 C 10.639307 9.577761 7.348191 6.542541 7.240136 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516596 5.651035 6.785041 38 H 11.429008 9.850299 8.137398 7.309227 8.353973 39 H 13.575309 12.117790 10.211548 9.408158 10.342662 40 H 12.356514 11.480374 9.142537 8.407971 8.942003 41 H 9.923330 9.026061 6.718913 5.936233 6.510569 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495403 5.665603 6.082658 5.489168 4.282132 23 C 6.431181 7.629162 8.223995 7.788545 6.641305 24 C 6.545373 7.634436 7.998964 7.393611 6.290134 25 C 7.850309 8.852062 9.098716 8.430217 7.405387 26 C 8.961224 10.000759 10.341815 9.743720 8.708909 27 C 10.185911 11.163519 11.414971 10.771149 9.793512 28 C 10.427609 11.304074 11.386125 10.646329 9.752008 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075098 8.282956 7.363496 31 C 11.786431 12.615670 12.637390 11.876740 11.035442 32 H 4.728559 4.847663 5.040752 5.009475 4.813617 33 H 4.036836 5.143750 6.065371 6.029634 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287619 8.493306 9.166453 8.800778 7.666939 38 H 8.996807 10.104631 10.582948 10.075410 8.996787 39 H 11.060558 12.062860 12.374892 11.774185 10.784669 40 H 9.915982 10.629744 10.458086 9.580191 8.822491 41 H 7.515765 8.313482 8.233980 7.367711 6.489174 42 H 4.060751 5.004497 5.088613 4.185813 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632607 5.289576 6.667107 7.264844 8.713820 34 H 3.879137 4.600949 6.241745 6.585055 7.952696 35 H 6.010989 7.081355 9.173827 8.918119 9.959523 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856085 5.044668 4.638504 3.393213 40 H 6.936898 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864665 6.049755 5.868270 7.063594 43 H 2.812448 3.524691 5.229447 5.430404 6.752134 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857842 12.841132 11.518705 33 H 9.575727 10.926280 11.472342 10.771199 9.400293 34 H 8.948262 10.227500 10.609010 9.791404 8.449725 35 H 11.198972 12.228346 12.148260 11.020631 9.873358 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864546 3.385280 2.139483 1.079659 42 H 8.258719 9.408735 9.522623 8.511985 7.226625 43 H 7.750187 9.004264 9.370704 8.570123 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994215 5.009017 3.572621 0.000000 35 H 13.357587 5.625502 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989749 10.101461 38 H 4.566885 12.443503 9.311924 8.855099 11.466992 39 H 2.665426 14.557947 11.648798 11.033985 13.189445 40 H 2.667060 13.165947 11.391363 10.310403 11.146967 41 H 4.582931 10.755171 8.959056 7.905243 9.018608 42 H 10.845853 4.578993 3.826620 4.525708 6.122093 43 H 10.746816 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201674 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104131 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424130 10.335896 8.854401 43 H 3.371640 6.048258 7.698140 9.818779 9.106273 41 42 43 41 H 0.000000 42 H 6.495017 0.000000 43 H 6.738165 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425612554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073702307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000064 0.000035 -0.000019 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2424 1997. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001108 -0.000000312 -0.000000537 2 9 -0.000001789 0.000002790 0.000000673 3 9 0.000001011 0.000000055 0.000000409 4 8 -0.000001667 0.000000081 -0.000000591 5 1 -0.000001703 0.000000659 -0.000000368 6 7 -0.000002419 -0.000000417 -0.000001077 7 7 -0.000000980 -0.000000612 -0.000000661 8 7 -0.000001163 -0.000000673 -0.000000728 9 7 0.000000611 -0.000000317 0.000000158 10 7 0.000003654 -0.000000756 0.000001082 11 6 -0.000001628 -0.000000399 -0.000000818 12 6 -0.000002267 -0.000000617 -0.000001295 13 6 -0.000000612 -0.000000900 -0.000000768 14 6 -0.000000644 -0.000000024 -0.000000383 15 6 -0.000000550 0.000000703 0.000000148 16 6 -0.000001220 0.000001440 0.000000265 17 6 -0.000001101 0.000002043 0.000000559 18 6 -0.000000236 0.000002168 0.000000917 19 6 0.000000469 0.000001523 0.000000858 20 6 0.000000189 0.000000613 0.000000435 21 6 -0.000000016 -0.000000132 0.000000061 22 6 -0.000000121 -0.000000174 -0.000000153 23 6 -0.000000569 -0.000000339 -0.000000391 24 6 0.000000457 -0.000000355 -0.000000120 25 6 0.000001066 -0.000000501 0.000000216 26 6 0.000000854 -0.000000597 0.000000025 27 6 0.000001503 -0.000000721 0.000000263 28 6 0.000002403 -0.000000583 0.000000700 29 6 0.000002690 -0.000000468 0.000000780 30 6 0.000002002 -0.000000385 0.000000596 31 6 0.000003154 -0.000000712 0.000000845 32 1 -0.000001614 -0.000000237 -0.000000732 33 1 -0.000002582 -0.000000655 -0.000001341 34 1 -0.000001908 0.000001456 -0.000000037 35 1 -0.000000131 0.000002702 0.000001267 36 1 0.000000720 -0.000000223 0.000000171 37 1 -0.000000905 -0.000000411 -0.000000586 38 1 0.000000134 -0.000000631 -0.000000240 39 1 0.000001330 -0.000000776 0.000000137 40 1 0.000003377 -0.000000440 0.000001105 41 1 0.000002184 -0.000000306 0.000000709 42 1 0.000000033 -0.000001140 -0.000000532 43 1 -0.000000907 -0.000001422 -0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001156 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 0.000000029 Search for a local minimum. Step number 157 out of a maximum of 236 All quantities 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= 4.23D-11 DEPred=-9.73D-12 R=-4.35D+00 Trust test=-4.35D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.30203103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45799 0.54201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 0.00000 3.16939 R3 2.54920 -0.00000 -0.00000 0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 -0.00000 0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 -0.00000 -0.00000 0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 -0.00000 -0.00000 0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 -0.00000 0.00000 2.53979 R12 2.71941 -0.00000 -0.00000 0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 -0.00000 0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 -0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 0.00000 2.19014 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92200 0.00000 -0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 0.00000 2.78231 R23 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 0.00000 -0.00000 0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 -0.00000 0.00000 -0.00000 2.61312 R26 2.03951 0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 -0.00000 0.00000 -0.00000 2.05240 R30 2.58130 0.00000 -0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 0.00000 2.60166 R32 2.04222 -0.00000 -0.00000 0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 -0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 0.00000 2.77332 R36 2.64015 -0.00000 -0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 0.00000 2.64205 R38 2.61227 0.00000 -0.00000 0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 -0.00000 0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 -0.00000 0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 -0.00000 0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 -0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 -0.00000 0.00000 1.90694 A3 1.78885 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 -0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 -0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.610390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192801 7.364498 1.408826 3 9 0 2.988636 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230420 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129066 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045090 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939404 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346198 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538583 9.448505 2.268188 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722395 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744817 9.175772 12.537577 30 6 0 1.106527 8.695419 11.294139 31 6 0 0.175601 8.770774 14.882160 32 1 0 5.055373 8.089318 0.490450 33 1 0 4.634189 5.108355 3.353482 34 1 0 1.258248 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217885 5.374848 12.012010 39 1 0 0.573430 6.221113 14.214736 40 1 0 0.611182 10.235628 12.696368 41 1 0 1.258291 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801019 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475084 4.011206 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331790 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672464 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786919 7.035961 6.335607 6.300967 26 C 4.663072 10.853573 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551533 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753546 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880085 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420688 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279876 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678168 19 C 5.528346 4.018034 4.466450 6.153799 12.905080 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438716 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125079 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181734 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506577 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604770 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872693 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564747 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824910 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989851 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702162 11.329641 9.336443 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199109 4.727683 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516599 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575319 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223989 7.788541 6.641303 24 C 6.545367 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961207 10.000738 10.341795 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771135 9.793505 28 C 10.427601 11.304064 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786423 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666936 38 H 8.996784 10.104602 10.582920 10.075393 8.996778 39 H 11.060537 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667111 7.264848 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952689 35 H 6.010988 7.081351 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063599 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948245 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228322 12.148248 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511978 7.226617 43 H 7.750208 9.004283 9.370711 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357574 5.625497 7.020644 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289206 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855074 11.466959 39 H 2.665426 14.557954 11.648812 11.033963 13.189412 40 H 2.667060 13.165938 11.391358 10.310411 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845858 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313437 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698173 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427495294 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075585016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000035 -0.000019 0.000010 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2814 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3132 484. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000247 -0.000000574 2 9 -0.000001785 0.000002788 0.000000650 3 9 0.000000912 -0.000000036 0.000000336 4 8 -0.000001592 0.000000073 -0.000000585 5 1 -0.000001726 0.000000680 -0.000000348 6 7 -0.000002452 -0.000000385 -0.000001146 7 7 -0.000000900 -0.000000593 -0.000000643 8 7 -0.000001252 -0.000000741 -0.000000846 9 7 0.000000637 -0.000000282 0.000000109 10 7 0.000003673 -0.000000756 0.000001079 11 6 -0.000001648 -0.000000384 -0.000000830 12 6 -0.000002176 -0.000000605 -0.000001136 13 6 -0.000000662 -0.000000907 -0.000000692 14 6 -0.000000702 -0.000000078 -0.000000297 15 6 -0.000000542 0.000000775 0.000000136 16 6 -0.000001257 0.000001435 0.000000199 17 6 -0.000001092 0.000002104 0.000000595 18 6 -0.000000234 0.000002134 0.000000936 19 6 0.000000484 0.000001382 0.000000890 20 6 0.000000307 0.000000770 0.000000483 21 6 0.000000022 -0.000000159 -0.000000067 22 6 -0.000000084 -0.000000212 -0.000000147 23 6 -0.000000558 -0.000000365 -0.000000387 24 6 0.000000388 -0.000000379 -0.000000016 25 6 0.000001086 -0.000000462 0.000000198 26 6 0.000000856 -0.000000595 0.000000050 27 6 0.000001521 -0.000000659 0.000000271 28 6 0.000002426 -0.000000611 0.000000655 29 6 0.000002658 -0.000000493 0.000000821 30 6 0.000001989 -0.000000404 0.000000591 31 6 0.000003126 -0.000000711 0.000000843 32 1 -0.000001610 -0.000000239 -0.000000744 33 1 -0.000002600 -0.000000669 -0.000001339 34 1 -0.000001926 0.000001452 -0.000000049 35 1 -0.000000147 0.000002721 0.000001252 36 1 0.000000722 -0.000000194 0.000000187 37 1 -0.000000913 -0.000000428 -0.000000559 38 1 0.000000160 -0.000000650 -0.000000252 39 1 0.000001343 -0.000000781 0.000000143 40 1 0.000003366 -0.000000442 0.000001101 41 1 0.000002168 -0.000000299 0.000000699 42 1 0.000000030 -0.000001124 -0.000000532 43 1 -0.000000884 -0.000001423 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000008 Search for a local minimum. Step number 158 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -4.14D-11 DEPred=-9.61D-12 R= 4.31D+00 Trust test= 4.31D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.14256197D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 -0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08826 0.00000 0.00000 0.00003 0.00003 -3.08823 D80 0.05440 0.00000 0.00000 0.00002 0.00002 0.05442 D81 0.06367 0.00000 0.00000 0.00003 0.00003 0.06369 D82 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-0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.374857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233337 5.344307 7.762073 2 9 0 -0.192796 7.364511 1.408819 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753301 5.899694 5.089460 5 1 0 1.810212 5.708273 5.017221 6 7 0 4.879505 6.223221 1.535623 7 7 0 4.822764 8.231660 2.565764 8 7 0 4.702744 7.230414 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929760 7.575332 1.428896 12 6 0 4.726989 6.045084 2.832380 13 6 0 4.435480 7.514589 4.850577 14 6 0 2.939400 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144989 16 6 0 1.276532 7.346204 3.234053 17 6 0 0.555199 8.056952 2.292428 18 6 0 0.538592 9.448514 2.268184 19 6 0 1.343687 10.156666 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229477 7.105357 7.620682 23 6 0 1.796155 5.502946 9.373470 24 6 0 1.660163 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084705 6.438181 12.147084 27 6 0 0.722425 6.908535 13.395454 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744791 9.175769 12.537571 30 6 0 1.106499 8.695417 11.294133 31 6 0 0.175607 8.770773 14.882162 32 1 0 5.055383 8.089312 0.490453 33 1 0 4.634179 5.108349 3.353483 34 1 0 1.258244 6.267569 3.202137 35 1 0 -0.146272 9.934191 1.579235 36 1 0 2.592005 8.895555 6.618912 37 1 0 1.648498 4.628801 9.985846 38 1 0 1.217936 5.374852 12.012022 39 1 0 0.573483 6.221116 14.214749 40 1 0 0.611135 10.235623 12.696358 41 1 0 1.258241 9.376601 10.470345 42 1 0 4.713461 8.545379 5.033830 43 1 0 5.020852 6.851106 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669824 7 N 6.484101 5.219801 3.475086 4.011207 4.631695 8 N 5.302512 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630176 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576512 5.108187 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559293 6.029031 4.879373 4.869720 25 C 3.983313 9.786926 7.035961 6.335607 6.300968 26 C 4.663071 10.853591 8.384117 7.272155 7.203753 27 C 6.038596 12.030169 9.399860 8.609980 8.533387 28 C 6.743145 12.242465 9.258687 9.102423 9.042739 29 C 6.300893 11.314100 8.061835 8.380999 8.349510 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551542 10.503885 10.525428 10.457911 32 H 8.268945 5.376999 5.227165 5.589711 6.057401 33 H 5.025473 5.672008 5.465882 2.679093 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059594 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623823 5.177872 5.087105 38 H 4.369673 10.880111 8.761945 7.110181 7.027745 39 H 6.720189 12.879689 10.420686 9.387536 9.294462 40 H 7.134681 11.674679 8.199941 9.014103 8.994655 41 H 4.954285 9.394960 5.925362 6.578603 6.595290 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190224 2.854673 4.636939 12.034581 16 C 4.138499 3.715697 3.435967 5.579978 12.900105 17 C 4.757620 4.279878 4.388758 6.621086 13.697109 18 C 5.457351 4.463565 4.867596 6.861517 13.678176 19 C 5.528347 4.018035 4.466450 6.153801 12.905086 20 C 4.937299 3.327858 3.468024 5.039969 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439892 9.438708 3.704820 4.818496 27 C 12.585967 11.655284 10.702907 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118427 10.814719 10.087310 4.204672 3.500453 30 C 10.750620 9.497901 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119275 3.586219 5.785939 13.125084 35 H 6.247531 5.344452 5.863535 7.794857 14.368372 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685671 38 H 11.130218 10.506566 9.414430 4.059817 5.615680 39 H 13.390372 12.561749 11.559311 5.803115 3.480517 40 H 12.604775 11.152696 10.534840 4.841860 3.482035 41 H 10.143304 8.746378 8.095663 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709435 3.552529 2.554301 1.394127 17 C 4.484912 4.662939 4.679196 3.815961 2.384400 18 C 4.847223 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188155 5.609752 4.707550 5.824912 24 C 8.969160 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443650 10.009219 8.100948 7.267670 8.221875 27 C 12.702157 11.329635 9.336434 8.525508 9.416482 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978232 10.947595 8.687381 7.912679 8.567756 30 C 10.639305 9.577760 7.348189 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199110 4.727685 33 H 3.142835 1.075934 2.840908 3.309342 3.996039 34 H 4.281899 3.495484 3.790415 2.785412 2.174664 35 H 5.599368 6.359575 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516597 5.651035 6.785040 38 H 11.429012 9.850304 8.137405 7.309228 8.353970 39 H 13.575312 12.117794 10.211553 9.408158 10.342658 40 H 12.356512 11.480372 9.142534 8.407970 8.942003 41 H 9.923327 9.026058 6.718908 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998962 7.393610 6.290133 25 C 7.850306 8.852059 9.098713 8.430216 7.405386 26 C 8.961218 10.000752 10.341809 9.743716 8.708907 27 C 10.185905 11.163513 11.414965 10.771145 9.793510 28 C 10.427606 11.304071 11.386121 10.646327 9.752007 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282957 7.363496 31 C 11.786428 12.615667 12.637387 11.876737 11.035440 32 H 4.728558 4.847661 5.040749 5.009472 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287616 8.493303 9.166451 8.800776 7.666938 38 H 8.996800 10.104622 10.582940 10.075405 8.996785 39 H 11.060552 12.062851 12.374883 11.774179 10.784666 40 H 9.915983 10.629746 10.458089 9.580193 8.822491 41 H 7.515768 8.313487 8.233985 7.367714 6.489175 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272770 33 H 4.632608 5.289576 6.667108 7.264845 8.713822 34 H 3.879137 4.600948 6.241742 6.585053 7.952693 35 H 6.010988 7.081354 9.173825 8.918117 9.959520 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868272 7.063596 43 H 2.812449 3.524692 5.229449 5.430406 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575731 10.926283 11.472344 10.771198 9.400292 34 H 8.948256 10.227495 10.609007 9.791404 8.449726 35 H 11.198965 12.228338 12.148256 11.020632 9.873360 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258725 9.408740 9.522624 8.511984 7.226623 43 H 7.750194 9.004270 9.370706 8.570121 7.244701 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009016 3.572622 0.000000 35 H 13.357583 5.625499 7.020642 4.248600 0.000000 36 H 8.610218 6.654041 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289203 6.989747 10.101459 38 H 4.566884 12.443506 9.311929 8.855091 11.466982 39 H 2.665426 14.557949 11.648802 11.033978 13.189435 40 H 2.667060 13.165945 11.391362 10.310404 11.146971 41 H 4.582931 10.755168 8.959054 7.905246 9.018614 42 H 10.845855 4.578993 3.826620 4.525709 6.122093 43 H 10.746819 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104128 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424138 10.335903 8.854397 43 H 3.371640 6.048259 7.698150 9.818787 9.106270 41 42 43 41 H 0.000000 42 H 6.495011 0.000000 43 H 6.738159 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426506631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074596365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000024 0.000013 -0.000007 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2054 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3437 1157. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001125 -0.000000273 -0.000000543 2 9 -0.000001786 0.000002789 0.000000660 3 9 0.000000983 0.000000027 0.000000394 4 8 -0.000001616 0.000000080 -0.000000584 5 1 -0.000001722 0.000000666 -0.000000357 6 7 -0.000002441 -0.000000393 -0.000001117 7 7 -0.000000932 -0.000000607 -0.000000646 8 7 -0.000001216 -0.000000712 -0.000000802 9 7 0.000000626 -0.000000294 0.000000124 10 7 0.000003667 -0.000000760 0.000001070 11 6 -0.000001640 -0.000000393 -0.000000826 12 6 -0.000002210 -0.000000603 -0.000001200 13 6 -0.000000645 -0.000000910 -0.000000728 14 6 -0.000000680 -0.000000030 -0.000000343 15 6 -0.000000543 0.000000692 0.000000150 16 6 -0.000001231 0.000001442 0.000000237 17 6 -0.000001092 0.000002096 0.000000580 18 6 -0.000000237 0.000002139 0.000000932 19 6 0.000000448 0.000001477 0.000000842 20 6 0.000000237 0.000000670 0.000000448 21 6 0.000000006 -0.000000149 -0.000000021 22 6 -0.000000102 -0.000000203 -0.000000138 23 6 -0.000000561 -0.000000360 -0.000000400 24 6 0.000000415 -0.000000369 -0.000000067 25 6 0.000001079 -0.000000477 0.000000209 26 6 0.000000854 -0.000000602 0.000000037 27 6 0.000001510 -0.000000693 0.000000266 28 6 0.000002416 -0.000000604 0.000000678 29 6 0.000002677 -0.000000475 0.000000797 30 6 0.000002002 -0.000000391 0.000000584 31 6 0.000003131 -0.000000701 0.000000869 32 1 -0.000001612 -0.000000237 -0.000000740 33 1 -0.000002591 -0.000000665 -0.000001339 34 1 -0.000001920 0.000001461 -0.000000045 35 1 -0.000000134 0.000002709 0.000001266 36 1 0.000000721 -0.000000207 0.000000182 37 1 -0.000000908 -0.000000419 -0.000000570 38 1 0.000000146 -0.000000642 -0.000000250 39 1 0.000001334 -0.000000780 0.000000140 40 1 0.000003373 -0.000000437 0.000001104 41 1 0.000002178 -0.000000304 0.000000706 42 1 0.000000032 -0.000001132 -0.000000531 43 1 -0.000000891 -0.000001423 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000014 Search for a local minimum. Step number 159 out of a maximum of 236 All quantities 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= -6.82D-12 DEPred=-1.37D-12 R= 4.96D+00 Trust test= 4.96D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.41327520D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 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1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00004 -0.00004 -3.08827 D80 0.05442 -0.00000 0.00000 -0.00004 -0.00004 0.05438 D81 0.06369 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.939415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233354 5.344308 7.762076 2 9 0 -0.192804 7.364490 1.408832 3 9 0 2.988632 10.101257 4.849799 4 8 0 2.753315 5.899695 5.089462 5 1 0 1.810227 5.708269 5.017226 6 7 0 4.879505 6.223229 1.535619 7 7 0 4.822754 8.231670 2.565757 8 7 0 4.702746 7.230423 3.465411 9 7 0 1.899197 7.717134 8.766762 10 7 0 -0.129072 9.168658 15.927183 11 6 0 4.929750 7.575341 1.428890 12 6 0 4.726996 6.045093 2.832376 13 6 0 4.435485 7.514599 4.850573 14 6 0 2.939407 7.292769 5.172215 15 6 0 2.056324 8.057330 4.144993 16 6 0 1.276532 7.346194 3.234060 17 6 0 0.555191 8.056937 2.292437 18 6 0 0.538578 9.448498 2.268191 19 6 0 1.343672 10.156657 3.144543 20 6 0 2.093872 9.443095 4.035544 21 6 0 2.584514 7.821475 6.499730 22 6 0 2.229486 7.105357 7.620684 23 6 0 1.796169 5.502946 9.373473 24 6 0 1.660170 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084659 6.438177 12.147072 27 6 0 0.722374 6.908533 13.395441 28 6 0 0.550622 8.280953 13.594275 29 6 0 0.744834 9.175774 12.537580 30 6 0 1.106545 8.695421 11.294143 31 6 0 0.175597 8.770775 14.882158 32 1 0 5.055364 8.089321 0.490446 33 1 0 4.634196 5.108358 3.353481 34 1 0 1.258250 6.267559 3.202146 35 1 0 -0.146292 9.934171 1.579244 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648517 4.628800 9.985848 38 1 0 1.217851 5.374845 12.012002 39 1 0 0.573394 6.221111 14.214726 40 1 0 0.611213 10.235631 12.696375 41 1 0 1.258325 9.376608 10.470364 42 1 0 4.713461 8.545390 5.033824 43 1 0 5.020862 6.851118 5.483615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094441 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440430 4.153933 4.669822 7 N 6.484102 5.219799 3.475083 4.011206 4.631692 8 N 5.302515 5.311676 3.618895 2.865076 3.618252 9 N 2.598337 7.657673 4.713121 4.189885 4.254701 10 N 9.320712 14.630161 11.545486 11.681201 11.608718 11 C 7.235835 5.126930 4.674484 4.576511 5.108183 12 C 5.568778 5.288830 4.852254 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524945 3.609041 2.354482 2.456260 2.517826 16 C 5.042419 2.343233 3.623847 2.777728 2.479378 17 C 6.331788 1.348976 4.079336 4.160384 3.809965 18 C 7.063953 2.369917 3.618503 5.045656 4.812859 19 C 6.728436 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417652 6.559730 4.407526 4.361106 24 C 2.557299 8.559283 6.029032 4.879373 4.869718 25 C 3.983313 9.786914 7.035961 6.335607 6.300966 26 C 4.663072 10.853560 8.384120 7.272155 7.203744 27 C 6.038597 12.030139 9.399862 8.609980 8.533378 28 C 6.743146 12.242452 9.258686 9.102422 9.042737 29 C 6.300894 11.314104 8.061832 8.380999 8.349514 30 C 4.997515 10.058780 6.859169 7.001857 6.986983 31 C 8.165207 13.551527 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227162 5.589709 6.057397 33 H 5.025477 5.672012 5.465883 2.679096 3.332076 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059589 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189107 7.623824 5.177871 5.087103 38 H 4.369674 10.880067 8.761951 7.110181 7.027729 39 H 6.720190 12.879647 10.420690 9.387535 9.294449 40 H 7.134682 11.674696 8.199935 9.014104 8.994664 41 H 4.954286 9.394986 5.925355 6.578603 6.595303 42 H 4.882746 6.213415 2.330154 3.293170 4.059347 43 H 3.902828 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670151 12.093898 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636936 12.034575 16 C 4.138499 3.715695 3.435967 5.579973 12.900096 17 C 4.757620 4.279875 4.388759 6.621080 13.697096 18 C 5.457350 4.463562 4.867596 6.861511 13.678163 19 C 5.528346 4.018032 4.466450 6.153798 12.905076 20 C 4.937298 3.327855 3.468024 5.039966 12.100738 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837246 1.340468 8.877946 23 C 8.453267 7.934176 6.807170 2.298117 7.752104 24 C 8.844085 7.969742 6.992068 1.332971 6.837549 25 C 10.264088 9.270738 8.353273 2.431061 5.370234 26 C 11.271646 10.439902 9.438721 3.704821 4.818496 27 C 12.585974 11.655293 10.702919 4.843905 3.498978 28 C 12.976311 11.827162 10.997165 5.043950 2.586979 29 C 12.118423 10.814713 10.087305 4.204671 3.500453 30 C 10.750616 9.497894 8.738874 2.823650 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986573 4.119273 3.586220 5.785934 13.125075 35 H 6.247530 5.344449 5.863535 7.794851 14.368356 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685674 38 H 11.130232 10.506584 9.414451 4.059819 5.615680 39 H 13.390383 12.561763 11.559328 5.803116 3.480517 40 H 12.604767 11.152684 10.534829 4.841858 3.482036 41 H 10.143294 8.746362 8.095648 2.463094 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000113 3.234047 2.078033 4.612356 11.872696 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847220 5.426262 5.059106 4.341026 2.785909 19 C 4.739896 5.333787 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788091 7.188158 5.609756 4.707550 5.824909 24 C 8.969161 7.608759 5.669436 4.773104 5.746758 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443658 10.009230 8.100964 7.267671 8.221865 27 C 12.702164 11.329645 9.336449 8.525509 9.416472 28 C 12.948793 11.758386 9.598531 8.809875 9.571107 29 C 11.978226 10.947591 8.687375 7.912677 8.567756 30 C 10.639299 9.577755 7.348182 6.542539 7.240137 31 C 14.318570 13.165934 10.970748 10.203241 10.923958 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495486 3.790415 2.785412 2.174664 35 H 5.599365 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915496 6.516600 5.651035 6.785036 38 H 11.429026 9.850323 8.137431 7.309232 8.353957 39 H 13.575323 12.117809 10.211574 9.408161 10.342646 40 H 12.356501 11.480364 9.142521 8.407967 8.942006 41 H 9.923315 9.026047 6.718890 5.936228 6.510577 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272007 2.990417 22 C 4.495398 5.665597 6.082653 5.489165 4.282130 23 C 6.431172 7.629152 8.223987 7.788539 6.641301 24 C 6.545364 7.634426 7.998955 7.393605 6.290130 25 C 7.850299 8.852050 9.098704 8.430209 7.405382 26 C 8.961200 10.000728 10.341786 9.743701 8.708899 27 C 10.185887 11.163489 11.414942 10.771129 9.793502 28 C 10.427597 11.304059 11.386110 10.646318 9.752001 29 C 9.496607 10.307799 10.275080 9.463080 8.612548 30 C 8.173998 9.041149 9.075105 8.282959 7.363497 31 C 11.786419 12.615654 12.637374 11.876728 11.035435 32 H 4.728555 4.847657 5.040744 5.009468 4.813612 33 H 4.036840 5.143754 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287610 8.493295 9.166444 8.800772 7.666935 38 H 8.996773 10.104587 10.582907 10.075385 8.996774 39 H 11.060527 12.062818 12.374852 11.774159 10.784655 40 H 9.915992 10.629759 10.458101 9.580200 8.822493 41 H 7.515784 8.313508 8.234006 7.367728 6.489181 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455555 5.537751 4.960499 3.745548 2.413854 30 C 5.092600 4.157355 3.788991 2.470722 1.398111 31 C 8.773207 7.727941 6.606858 5.678594 4.211264 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289579 6.667113 7.264850 8.713826 34 H 3.879135 4.600944 6.241735 6.585046 7.952686 35 H 6.010987 7.081350 9.173817 8.918108 9.959509 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183762 4.827188 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465776 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049761 5.868277 7.063601 43 H 2.812450 3.524696 5.229456 5.430414 6.752144 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424560 13.664112 13.857841 12.841125 11.518697 33 H 9.575744 10.926295 11.472349 10.771196 9.400289 34 H 8.948237 10.227476 10.608998 9.791406 8.449730 35 H 11.198938 12.228310 12.148243 11.020635 9.873367 36 H 6.234690 7.305144 7.293880 6.206545 4.909627 37 H 2.874486 4.204788 5.250175 5.291781 4.306132 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258743 9.408756 9.522629 8.511976 7.226613 43 H 7.750218 9.004292 9.370714 8.570114 7.244692 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994203 5.009013 3.572626 0.000000 35 H 13.357568 5.625494 7.020644 4.248599 0.000000 36 H 8.610217 6.654039 5.401521 4.512158 5.828830 37 H 6.580220 10.665105 7.289207 6.989739 10.101450 38 H 4.566884 12.443518 9.311949 8.855062 11.466943 39 H 2.665426 14.557958 11.648818 11.033953 13.189397 40 H 2.667060 13.165934 11.391355 10.310414 11.146986 41 H 4.582931 10.755156 8.959044 7.905263 9.018639 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746827 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585524 2.201671 0.000000 39 H 8.302039 4.644863 2.446116 0.000000 40 H 6.531072 6.313438 4.946070 4.292225 0.000000 41 H 4.104120 4.788390 4.288635 4.944345 2.472205 42 H 2.671270 7.018269 8.424168 10.335927 8.854379 43 H 3.371640 6.048265 7.698189 9.818818 9.106252 41 42 43 41 H 0.000000 42 H 6.494987 0.000000 43 H 6.738134 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428511894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076601597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000041 -0.000022 0.000012 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2877 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1986 721. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001151 -0.000000210 -0.000000582 2 9 -0.000001780 0.000002786 0.000000636 3 9 0.000000898 -0.000000053 0.000000334 4 8 -0.000001543 0.000000069 -0.000000582 5 1 -0.000001748 0.000000687 -0.000000337 6 7 -0.000002474 -0.000000361 -0.000001182 7 7 -0.000000852 -0.000000584 -0.000000625 8 7 -0.000001310 -0.000000781 -0.000000922 9 7 0.000000648 -0.000000267 0.000000083 10 7 0.000003688 -0.000000764 0.000001055 11 6 -0.000001660 -0.000000381 -0.000000838 12 6 -0.000002116 -0.000000592 -0.000001041 13 6 -0.000000692 -0.000000912 -0.000000654 14 6 -0.000000741 -0.000000083 -0.000000251 15 6 -0.000000525 0.000000751 0.000000146 16 6 -0.000001269 0.000001434 0.000000168 17 6 -0.000001086 0.000002153 0.000000617 18 6 -0.000000238 0.000002102 0.000000945 19 6 0.000000460 0.000001355 0.000000871 20 6 0.000000349 0.000000814 0.000000487 21 6 0.000000045 -0.000000181 -0.000000155 22 6 -0.000000065 -0.000000237 -0.000000124 23 6 -0.000000541 -0.000000386 -0.000000396 24 6 0.000000352 -0.000000384 0.000000027 25 6 0.000001094 -0.000000436 0.000000190 26 6 0.000000853 -0.000000598 0.000000055 27 6 0.000001529 -0.000000653 0.000000266 28 6 0.000002445 -0.000000642 0.000000611 29 6 0.000002653 -0.000000488 0.000000820 30 6 0.000001994 -0.000000422 0.000000575 31 6 0.000003087 -0.000000681 0.000000918 32 1 -0.000001608 -0.000000240 -0.000000751 33 1 -0.000002610 -0.000000679 -0.000001337 34 1 -0.000001939 0.000001456 -0.000000055 35 1 -0.000000151 0.000002729 0.000001252 36 1 0.000000723 -0.000000176 0.000000199 37 1 -0.000000918 -0.000000432 -0.000000548 38 1 0.000000168 -0.000000657 -0.000000259 39 1 0.000001342 -0.000000784 0.000000152 40 1 0.000003364 -0.000000435 0.000001105 41 1 0.000002164 -0.000000296 0.000000700 42 1 0.000000030 -0.000001115 -0.000000531 43 1 -0.000000868 -0.000001426 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000017 Search for a local minimum. Step number 160 out of a maximum of 236 All quantities 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= -9.09D-13 DEPred=-3.94D-12 R= 2.31D-01 Trust test= 2.31D-01 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.25890675D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08827 0.00000 0.00000 0.00004 0.00004 -3.08823 D80 0.05438 0.00000 0.00000 0.00004 0.00004 0.05442 D81 0.06365 0.00000 0.00000 0.00005 0.00005 0.06370 D82 -3.07688 0.00000 0.00000 0.00004 0.00004 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.140632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233336 5.344307 7.762073 2 9 0 -0.192796 7.364511 1.408818 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753300 5.899694 5.089459 5 1 0 1.810211 5.708273 5.017221 6 7 0 4.879506 6.223221 1.535624 7 7 0 4.822765 8.231660 2.565764 8 7 0 4.702744 7.230414 3.465415 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129057 9.168655 15.927189 11 6 0 4.929761 7.575332 1.428896 12 6 0 4.726989 6.045084 2.832380 13 6 0 4.435480 7.514589 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056952 2.292427 18 6 0 0.538592 9.448514 2.268184 19 6 0 1.343687 10.156666 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229476 7.105357 7.620682 23 6 0 1.796155 5.502946 9.373470 24 6 0 1.660163 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084706 6.438181 12.147084 27 6 0 0.722426 6.908536 13.395454 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744790 9.175769 12.537571 30 6 0 1.106498 8.695417 11.294133 31 6 0 0.175607 8.770773 14.882162 32 1 0 5.055384 8.089312 0.490454 33 1 0 4.634178 5.108349 3.353484 34 1 0 1.258244 6.267569 3.202137 35 1 0 -0.146272 9.934191 1.579235 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648497 4.628801 9.985846 38 1 0 1.217937 5.374852 12.012022 39 1 0 0.573484 6.221116 14.214750 40 1 0 0.611134 10.235623 12.696358 41 1 0 1.258239 9.376601 10.470345 42 1 0 4.713460 8.545379 5.033830 43 1 0 5.020852 6.851105 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219801 3.475086 4.011208 4.631695 8 N 5.302512 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630177 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576513 5.108187 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029031 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300968 26 C 4.663071 10.853592 8.384116 7.272155 7.203754 27 C 6.038596 12.030170 9.399860 8.609980 8.533387 28 C 6.743145 12.242466 9.258687 9.102423 9.042739 29 C 6.300893 11.314101 8.061835 8.380999 8.349510 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551542 10.503885 10.525428 10.457911 32 H 8.268945 5.377000 5.227165 5.589711 6.057402 33 H 5.025473 5.672008 5.465882 2.679093 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623823 5.177872 5.087105 38 H 4.369673 10.880112 8.761945 7.110181 7.027745 39 H 6.720189 12.879690 10.420686 9.387536 9.294462 40 H 7.134681 11.674680 8.199941 9.014103 8.994655 41 H 4.954285 9.394960 5.925362 6.578603 6.595290 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715698 3.435967 5.579979 12.900106 17 C 4.757621 4.279878 4.388758 6.621087 13.697110 18 C 5.457352 4.463566 4.867596 6.861517 13.678176 19 C 5.528347 4.018036 4.466450 6.153801 12.905086 20 C 4.937299 3.327859 3.468024 5.039969 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439892 9.438708 3.704820 4.818496 27 C 12.585967 11.655283 10.702907 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043951 2.586979 29 C 12.118427 10.814719 10.087310 4.204672 3.500453 30 C 10.750620 9.497901 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119276 3.586219 5.785940 13.125085 35 H 6.247531 5.344453 5.863536 7.794857 14.368372 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685671 38 H 11.130217 10.506566 9.414429 4.059817 5.615680 39 H 13.390372 12.561749 11.559310 5.803115 3.480517 40 H 12.604775 11.152696 10.534840 4.841860 3.482035 41 H 10.143304 8.746378 8.095663 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234046 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188155 5.609751 4.707550 5.824913 24 C 8.969160 7.608756 5.669431 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443649 10.009219 8.100948 7.267669 8.221875 27 C 12.702157 11.329634 9.336434 8.525508 9.416482 28 C 12.948792 11.758382 9.598526 8.809875 9.571112 29 C 11.978232 10.947595 8.687381 7.912679 8.567757 30 C 10.639305 9.577760 7.348189 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516597 5.651035 6.785040 38 H 11.429012 9.850304 8.137404 7.309228 8.353970 39 H 13.575312 12.117794 10.211553 9.408158 10.342659 40 H 12.356512 11.480372 9.142534 8.407970 8.942003 41 H 9.923327 9.026059 6.718909 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082657 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545372 7.634434 7.998962 7.393610 6.290133 25 C 7.850307 8.852059 9.098714 8.430216 7.405386 26 C 8.961219 10.000753 10.341809 9.743716 8.708908 27 C 10.185906 11.163513 11.414966 10.771145 9.793510 28 C 10.427606 11.304071 11.386122 10.646327 9.752007 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786429 12.615667 12.637387 11.876737 11.035441 32 H 4.728558 4.847662 5.040750 5.009473 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842633 3.901276 2.687327 37 H 7.287617 8.493304 9.166451 8.800776 7.666938 38 H 8.996801 10.104623 10.582940 10.075406 8.996785 39 H 11.060552 12.062852 12.374884 11.774180 10.784666 40 H 9.915983 10.629746 10.458089 9.580193 8.822491 41 H 7.515768 8.313487 8.233985 7.367714 6.489175 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667108 7.264845 8.713821 34 H 3.879137 4.600948 6.241743 6.585053 7.952694 35 H 6.010988 7.081354 9.173825 8.918117 9.959520 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575731 10.926283 11.472344 10.771198 9.400292 34 H 8.948257 10.227495 10.609007 9.791404 8.449726 35 H 11.198966 12.228339 12.148256 11.020632 9.873360 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258724 9.408739 9.522624 8.511983 7.226623 43 H 7.750193 9.004270 9.370706 8.570121 7.244701 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994213 5.009016 3.572622 0.000000 35 H 13.357583 5.625500 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289204 6.989747 10.101459 38 H 4.566884 12.443505 9.311929 8.855092 11.466983 39 H 2.665426 14.557949 11.648802 11.033979 13.189435 40 H 2.667060 13.165945 11.391362 10.310405 11.146971 41 H 4.582931 10.755168 8.959054 7.905247 9.018613 42 H 10.845855 4.578993 3.826620 4.525709 6.122093 43 H 10.746818 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313434 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018265 8.424137 10.335902 8.854397 43 H 3.371640 6.048259 7.698150 9.818787 9.106270 41 42 43 41 H 0.000000 42 H 6.495011 0.000000 43 H 6.738159 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426245393 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074335135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000041 0.000023 -0.000012 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2897 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 904 560. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001118 -0.000000290 -0.000000545 2 9 -0.000001788 0.000002789 0.000000665 3 9 0.000000990 0.000000034 0.000000395 4 8 -0.000001639 0.000000079 -0.000000589 5 1 -0.000001712 0.000000664 -0.000000361 6 7 -0.000002431 -0.000000404 -0.000001100 7 7 -0.000000952 -0.000000608 -0.000000654 8 7 -0.000001194 -0.000000696 -0.000000769 9 7 0.000000620 -0.000000305 0.000000140 10 7 0.000003661 -0.000000758 0.000001077 11 6 -0.000001635 -0.000000395 -0.000000824 12 6 -0.000002235 -0.000000610 -0.000001241 13 6 -0.000000630 -0.000000903 -0.000000743 14 6 -0.000000665 -0.000000034 -0.000000355 15 6 -0.000000545 0.000000710 0.000000148 16 6 -0.000001229 0.000001440 0.000000246 17 6 -0.000001097 0.000002068 0.000000571 18 6 -0.000000237 0.000002154 0.000000924 19 6 0.000000465 0.000001489 0.000000858 20 6 0.000000219 0.000000652 0.000000445 21 6 -0.000000003 -0.000000143 0.000000015 22 6 -0.000000110 -0.000000187 -0.000000146 23 6 -0.000000564 -0.000000351 -0.000000393 24 6 0.000000433 -0.000000362 -0.000000089 25 6 0.000001073 -0.000000487 0.000000211 26 6 0.000000853 -0.000000599 0.000000034 27 6 0.000001507 -0.000000702 0.000000265 28 6 0.000002411 -0.000000594 0.000000685 29 6 0.000002681 -0.000000474 0.000000793 30 6 0.000002000 -0.000000390 0.000000592 31 6 0.000003143 -0.000000708 0.000000851 32 1 -0.000001613 -0.000000237 -0.000000736 33 1 -0.000002588 -0.000000660 -0.000001340 34 1 -0.000001914 0.000001457 -0.000000042 35 1 -0.000000134 0.000002707 0.000001264 36 1 0.000000721 -0.000000214 0.000000177 37 1 -0.000000908 -0.000000416 -0.000000577 38 1 0.000000142 -0.000000637 -0.000000245 39 1 0.000001333 -0.000000778 0.000000139 40 1 0.000003375 -0.000000439 0.000001105 41 1 0.000002180 -0.000000304 0.000000707 42 1 0.000000032 -0.000001135 -0.000000531 43 1 -0.000000898 -0.000001422 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000019 Search for a local minimum. Step number 161 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 4.55D-12 DEPred=-4.14D-12 R=-1.10D+00 Trust test=-1.10D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.99974492D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000035 0.000004 NO Predicted change in Energy=-6.442420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344308 7.762077 2 9 0 -0.192806 7.364485 1.408835 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753319 5.899695 5.089463 5 1 0 1.810231 5.708267 5.017227 6 7 0 4.879505 6.223232 1.535618 7 7 0 4.822752 8.231672 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129075 9.168659 15.927181 11 6 0 4.929747 7.575344 1.428888 12 6 0 4.726998 6.045096 2.832375 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939409 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234062 17 6 0 0.555189 8.056933 2.292439 18 6 0 0.538574 9.448495 2.268192 19 6 0 1.343668 10.156654 3.144544 20 6 0 2.093870 9.443094 4.035544 21 6 0 2.584516 7.821475 6.499730 22 6 0 2.229489 7.105357 7.620685 23 6 0 1.796172 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084647 6.438177 12.147069 27 6 0 0.722361 6.908532 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744846 9.175775 12.537582 30 6 0 1.106557 8.695422 11.294145 31 6 0 0.175595 8.770776 14.882157 32 1 0 5.055360 8.089323 0.490444 33 1 0 4.634200 5.108361 3.353481 34 1 0 1.258251 6.267556 3.202148 35 1 0 -0.146297 9.934166 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648523 4.628800 9.985849 38 1 0 1.217829 5.374843 12.011997 39 1 0 0.573371 6.221109 14.214720 40 1 0 0.611234 10.235633 12.696379 41 1 0 1.258346 9.376609 10.470369 42 1 0 4.713461 8.545393 5.033823 43 1 0 5.020865 6.851122 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631691 8 N 5.302515 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320713 14.630157 11.545486 11.681201 11.608718 11 C 7.235835 5.126930 4.674483 4.576510 5.108183 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559281 6.029032 4.879373 4.869717 25 C 3.983313 9.786911 7.035961 6.335607 6.300965 26 C 4.663072 10.853553 8.384120 7.272154 7.203741 27 C 6.038597 12.030131 9.399863 8.609980 8.533376 28 C 6.743146 12.242448 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061831 8.380999 8.349515 30 C 4.997515 10.058782 6.859168 7.001857 6.986985 31 C 8.165207 13.551523 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227161 5.589708 6.057396 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189104 7.623824 5.177871 5.087102 38 H 4.369674 10.880055 8.761952 7.110181 7.027725 39 H 6.720190 12.879637 10.420691 9.387535 9.294446 40 H 7.134682 11.674700 8.199934 9.014104 8.994666 41 H 4.954286 9.394993 5.925353 6.578604 6.595307 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715694 3.435967 5.579972 12.900093 17 C 4.757620 4.279874 4.388759 6.621079 13.697093 18 C 5.457350 4.463561 4.867596 6.861510 13.678159 19 C 5.528345 4.018031 4.466450 6.153797 12.905074 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438724 3.704821 4.818496 27 C 12.585976 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119273 3.586220 5.785933 13.125073 35 H 6.247530 5.344449 5.863535 7.794849 14.368352 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655905 3.329687 7.685675 38 H 11.130236 10.506589 9.414456 4.059820 5.615680 39 H 13.390386 12.561767 11.559332 5.803116 3.480517 40 H 12.604765 11.152680 10.534826 4.841857 3.482036 41 H 10.143291 8.746358 8.095644 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937498 43 H 4.000112 3.234048 2.078033 4.612357 11.872698 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009233 8.100968 7.267672 8.221862 27 C 12.702166 11.329648 9.336452 8.525510 9.416470 28 C 12.948794 11.758387 9.598532 8.809875 9.571106 29 C 11.978225 10.947590 8.687374 7.912677 8.567756 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429030 9.850328 8.137437 7.309233 8.353954 39 H 13.575326 12.117813 10.211579 9.408161 10.342643 40 H 12.356498 11.480361 9.142517 8.407966 8.942007 41 H 9.923312 9.026044 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082652 5.489165 4.282130 23 C 6.431171 7.629150 8.223985 7.788538 6.641301 24 C 6.545363 7.634424 7.998953 7.393603 6.290129 25 C 7.850297 8.852047 9.098702 8.430208 7.405381 26 C 8.961195 10.000722 10.341780 9.743697 8.708897 27 C 10.185883 11.163483 11.414936 10.771125 9.793499 28 C 10.427595 11.304057 11.386107 10.646316 9.752000 29 C 9.496608 10.307800 10.275081 9.463080 8.612547 30 C 8.173999 9.041150 9.075106 8.282960 7.363497 31 C 11.786417 12.615651 12.637371 11.876726 11.035433 32 H 4.728554 4.847656 5.040743 5.009467 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493293 9.166442 8.800771 7.666935 38 H 8.996766 10.104578 10.582899 10.075379 8.996772 39 H 11.060521 12.062810 12.374844 11.774153 10.784652 40 H 9.915995 10.629763 10.458105 9.580201 8.822493 41 H 7.515788 8.313514 8.234011 7.367731 6.489182 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241734 6.585044 7.952684 35 H 6.010987 7.081349 9.173815 8.918106 9.959506 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229458 5.430415 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575747 10.926298 11.472350 10.771196 9.400288 34 H 8.948232 10.227471 10.608996 9.791407 8.449732 35 H 11.198930 12.228303 12.148239 11.020636 9.873368 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522631 8.511973 7.226610 43 H 7.750224 9.004298 9.370716 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994201 5.009013 3.572627 0.000000 35 H 13.357564 5.625493 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512157 5.828830 37 H 6.580221 10.665105 7.289208 6.989737 10.101448 38 H 4.566884 12.443521 9.311955 8.855055 11.466933 39 H 2.665426 14.557960 11.648823 11.033946 13.189387 40 H 2.667060 13.165931 11.391353 10.310417 11.146990 41 H 4.582931 10.755153 8.959042 7.905267 9.018645 42 H 10.845861 4.578994 3.826620 4.525709 6.122094 43 H 10.746829 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104118 4.788391 4.288635 4.944345 2.472205 42 H 2.671270 7.018269 8.424175 10.335933 8.854374 43 H 3.371640 6.048267 7.698199 9.818826 9.106248 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429006919 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077096615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000052 -0.000029 0.000016 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2992 2900. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001156 -0.000000199 -0.000000584 2 9 -0.000001779 0.000002786 0.000000633 3 9 0.000000883 -0.000000066 0.000000323 4 8 -0.000001528 0.000000070 -0.000000580 5 1 -0.000001753 0.000000690 -0.000000334 6 7 -0.000002480 -0.000000354 -0.000001195 7 7 -0.000000837 -0.000000582 -0.000000622 8 7 -0.000001326 -0.000000793 -0.000000942 9 7 0.000000653 -0.000000263 0.000000074 10 7 0.000003692 -0.000000765 0.000001051 11 6 -0.000001663 -0.000000380 -0.000000841 12 6 -0.000002099 -0.000000589 -0.000001014 13 6 -0.000000701 -0.000000915 -0.000000640 14 6 -0.000000752 -0.000000092 -0.000000237 15 6 -0.000000524 0.000000759 0.000000144 16 6 -0.000001274 0.000001435 0.000000159 17 6 -0.000001084 0.000002166 0.000000622 18 6 -0.000000240 0.000002092 0.000000948 19 6 0.000000459 0.000001339 0.000000871 20 6 0.000000369 0.000000835 0.000000496 21 6 0.000000052 -0.000000188 -0.000000176 22 6 -0.000000059 -0.000000241 -0.000000121 23 6 -0.000000541 -0.000000391 -0.000000397 24 6 0.000000338 -0.000000388 0.000000043 25 6 0.000001099 -0.000000430 0.000000188 26 6 0.000000854 -0.000000597 0.000000056 27 6 0.000001532 -0.000000649 0.000000267 28 6 0.000002450 -0.000000648 0.000000600 29 6 0.000002648 -0.000000487 0.000000822 30 6 0.000001993 -0.000000427 0.000000571 31 6 0.000003079 -0.000000676 0.000000929 32 1 -0.000001607 -0.000000240 -0.000000753 33 1 -0.000002613 -0.000000682 -0.000001337 34 1 -0.000001942 0.000001457 -0.000000058 35 1 -0.000000152 0.000002731 0.000001250 36 1 0.000000723 -0.000000172 0.000000201 37 1 -0.000000918 -0.000000434 -0.000000542 38 1 0.000000172 -0.000000660 -0.000000261 39 1 0.000001343 -0.000000785 0.000000154 40 1 0.000003362 -0.000000435 0.000001105 41 1 0.000002161 -0.000000295 0.000000699 42 1 0.000000030 -0.000001113 -0.000000531 43 1 -0.000000864 -0.000001426 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000023 Search for a local minimum. Step number 162 out of a maximum of 236 All quantities 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= 1.82D-11 DEPred=-6.44D-12 R=-2.82D+00 Trust test=-2.82D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-8.11975223D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10583 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.367274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344307 7.762072 2 9 0 -0.192795 7.364514 1.408816 3 9 0 2.988642 10.101255 4.849802 4 8 0 2.753298 5.899694 5.089459 5 1 0 1.810209 5.708274 5.017221 6 7 0 4.879506 6.223219 1.535624 7 7 0 4.822767 8.231658 2.565765 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899190 7.717134 8.766761 10 7 0 -0.129054 9.168655 15.927190 11 6 0 4.929763 7.575331 1.428898 12 6 0 4.726988 6.045082 2.832381 13 6 0 4.435479 7.514587 4.850578 14 6 0 2.939398 7.292767 5.172214 15 6 0 2.056324 8.057335 4.144988 16 6 0 1.276532 7.346206 3.234051 17 6 0 0.555200 8.056955 2.292426 18 6 0 0.538595 9.448516 2.268182 19 6 0 1.343690 10.156668 3.144540 20 6 0 2.093882 9.443100 4.035543 21 6 0 2.584505 7.821474 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084714 6.438181 12.147086 27 6 0 0.722435 6.908536 13.395457 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744783 9.175769 12.537570 30 6 0 1.106490 8.695416 11.294131 31 6 0 0.175609 8.770773 14.882163 32 1 0 5.055388 8.089311 0.490455 33 1 0 4.634175 5.108348 3.353484 34 1 0 1.258243 6.267571 3.202135 35 1 0 -0.146269 9.934195 1.579233 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648493 4.628801 9.985845 38 1 0 1.217952 5.374854 12.012026 39 1 0 0.573500 6.221117 14.214754 40 1 0 0.611120 10.235621 12.696355 41 1 0 1.258225 9.376600 10.470341 42 1 0 4.713460 8.545377 5.033831 43 1 0 5.020850 6.851103 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094449 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801021 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657683 4.713120 4.189885 4.254702 10 N 9.320711 14.630181 11.545488 11.681202 11.608721 11 C 7.235835 5.126934 4.674487 4.576513 5.108188 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042425 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063958 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672469 4.150845 2.852210 2.984231 23 C 1.677169 8.417664 6.559729 4.407526 4.361108 24 C 2.557299 8.559296 6.029031 4.879373 4.869720 25 C 3.983313 9.786929 7.035960 6.335607 6.300969 26 C 4.663071 10.853597 8.384116 7.272155 7.203755 27 C 6.038596 12.030176 9.399859 8.609981 8.533389 28 C 6.743145 12.242469 9.258687 9.102423 9.042739 29 C 6.300893 11.314100 8.061836 8.380999 8.349509 30 C 4.997514 10.058772 6.859173 7.001856 6.986977 31 C 8.165206 13.551546 10.503885 10.525428 10.457911 32 H 8.268945 5.377001 5.227166 5.589711 6.057403 33 H 5.025472 5.672007 5.465882 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059595 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623823 5.177872 5.087106 38 H 4.369672 10.880121 8.761943 7.110181 7.027748 39 H 6.720189 12.879698 10.420686 9.387536 9.294464 40 H 7.134681 11.674677 8.199942 9.014103 8.994654 41 H 4.954285 9.394956 5.925363 6.578603 6.595288 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520259 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259474 3.190225 2.854673 4.636940 12.034583 16 C 4.138499 3.715698 3.435967 5.579980 12.900108 17 C 4.757621 4.279879 4.388758 6.621088 13.697112 18 C 5.457352 4.463567 4.867597 6.861518 13.678179 19 C 5.528347 4.018037 4.466451 6.153802 12.905088 20 C 4.937299 3.327860 3.468025 5.039969 12.100746 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453265 7.934174 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353268 2.431061 5.370234 26 C 11.271636 10.439890 9.438705 3.704820 4.818496 27 C 12.585965 11.655282 10.702905 4.843904 3.498978 28 C 12.976309 11.827159 10.997161 5.043951 2.586979 29 C 12.118427 10.814720 10.087311 4.204672 3.500453 30 C 10.750621 9.497902 8.738882 2.823652 4.818274 31 C 14.378692 13.174991 12.377793 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986573 4.119276 3.586219 5.785941 13.125087 35 H 6.247532 5.344454 5.863536 7.794858 14.368375 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130215 10.506563 9.414425 4.059816 5.615680 39 H 13.390370 12.561746 11.559307 5.803115 3.480517 40 H 12.604777 11.152698 10.534842 4.841861 3.482035 41 H 10.143306 8.746380 8.095666 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937491 43 H 4.000113 3.234046 2.078033 4.612349 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669430 4.773103 5.746762 25 C 10.325551 9.034229 6.989847 6.140868 7.021121 26 C 11.443648 10.009217 8.100945 7.267669 8.221877 27 C 12.702156 11.329632 9.336431 8.525508 9.416484 28 C 12.948792 11.758382 9.598525 8.809875 9.571113 29 C 11.978233 10.947595 8.687382 7.912679 8.567757 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516596 5.651035 6.785041 38 H 11.429009 9.850301 8.137400 7.309227 8.353972 39 H 13.575310 12.117791 10.211549 9.408158 10.342661 40 H 12.356513 11.480374 9.142536 8.407971 8.942003 41 H 9.923330 9.026061 6.718912 5.936233 6.510569 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431181 7.629162 8.223995 7.788544 6.641305 24 C 6.545373 7.634436 7.998964 7.393610 6.290134 25 C 7.850308 8.852061 9.098715 8.430217 7.405387 26 C 8.961222 10.000757 10.341813 9.743719 8.708909 27 C 10.185910 11.163518 11.414970 10.771148 9.793512 28 C 10.427608 11.304074 11.386124 10.646328 9.752008 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075099 8.282956 7.363496 31 C 11.786431 12.615670 12.637390 11.876739 11.035442 32 H 4.728559 4.847663 5.040752 5.009474 4.813617 33 H 4.036836 5.143750 6.065371 6.029634 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287618 8.493305 9.166453 8.800777 7.666939 38 H 8.996806 10.104629 10.582946 10.075409 8.996787 39 H 11.060557 12.062858 12.374890 11.774183 10.784668 40 H 9.915982 10.629744 10.458087 9.580192 8.822491 41 H 7.515766 8.313484 8.233982 7.367712 6.489174 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667107 7.264844 8.713821 34 H 3.879137 4.600949 6.241744 6.585055 7.952696 35 H 6.010989 7.081355 9.173826 8.918118 9.959522 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049755 5.868270 7.063594 43 H 2.812448 3.524691 5.229447 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857841 12.841132 11.518705 33 H 9.575728 10.926281 11.472343 10.771199 9.400292 34 H 8.948261 10.227499 10.609009 9.791404 8.449726 35 H 11.198971 12.228344 12.148259 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258720 9.408736 9.522623 8.511985 7.226624 43 H 7.750189 9.004266 9.370704 8.570122 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994215 5.009017 3.572621 0.000000 35 H 13.357586 5.625502 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989749 10.101460 38 H 4.566885 12.443503 9.311925 8.855097 11.466990 39 H 2.665426 14.557947 11.648799 11.033984 13.189442 40 H 2.667060 13.165947 11.391363 10.310403 11.146968 41 H 4.582931 10.755170 8.959056 7.905244 9.018609 42 H 10.845853 4.578993 3.826620 4.525708 6.122093 43 H 10.746817 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201674 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424132 10.335898 8.854399 43 H 3.371640 6.048258 7.698143 9.818781 9.106272 41 42 43 41 H 0.000000 42 H 6.495015 0.000000 43 H 6.738164 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425755099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073844851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000059 0.000033 -0.000018 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3339 2674. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2795 1286. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001110 -0.000000308 -0.000000539 2 9 -0.000001789 0.000002790 0.000000671 3 9 0.000001005 0.000000050 0.000000405 4 8 -0.000001661 0.000000080 -0.000000591 5 1 -0.000001705 0.000000660 -0.000000367 6 7 -0.000002421 -0.000000414 -0.000001081 7 7 -0.000000974 -0.000000611 -0.000000660 8 7 -0.000001170 -0.000000678 -0.000000737 9 7 0.000000613 -0.000000315 0.000000155 10 7 0.000003656 -0.000000757 0.000001081 11 6 -0.000001630 -0.000000398 -0.000000819 12 6 -0.000002261 -0.000000616 -0.000001284 13 6 -0.000000616 -0.000000901 -0.000000763 14 6 -0.000000648 -0.000000027 -0.000000377 15 6 -0.000000549 0.000000706 0.000000148 16 6 -0.000001223 0.000001440 0.000000261 17 6 -0.000001101 0.000002048 0.000000562 18 6 -0.000000236 0.000002165 0.000000919 19 6 0.000000468 0.000001516 0.000000859 20 6 0.000000197 0.000000622 0.000000438 21 6 -0.000000014 -0.000000134 0.000000052 22 6 -0.000000119 -0.000000177 -0.000000152 23 6 -0.000000568 -0.000000341 -0.000000391 24 6 0.000000452 -0.000000357 -0.000000113 25 6 0.000001068 -0.000000498 0.000000215 26 6 0.000000854 -0.000000597 0.000000026 27 6 0.000001504 -0.000000718 0.000000263 28 6 0.000002405 -0.000000586 0.000000697 29 6 0.000002688 -0.000000469 0.000000782 30 6 0.000002002 -0.000000386 0.000000595 31 6 0.000003151 -0.000000710 0.000000848 32 1 -0.000001614 -0.000000237 -0.000000733 33 1 -0.000002583 -0.000000656 -0.000001340 34 1 -0.000001909 0.000001456 -0.000000038 35 1 -0.000000131 0.000002703 0.000001266 36 1 0.000000720 -0.000000221 0.000000172 37 1 -0.000000906 -0.000000412 -0.000000585 38 1 0.000000136 -0.000000632 -0.000000241 39 1 0.000001331 -0.000000777 0.000000137 40 1 0.000003376 -0.000000439 0.000001105 41 1 0.000002183 -0.000000306 0.000000708 42 1 0.000000032 -0.000001139 -0.000000532 43 1 -0.000000905 -0.000001422 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003656 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000027 Search for a local minimum. Step number 163 out of a maximum of 236 All quantities 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= 1.00D-11 DEPred=-8.37D-12 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.11663645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00001 -0.00001 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10583 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00008 -0.00008 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00207 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.166193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233363 5.344308 7.762078 2 9 0 -0.192807 7.364480 1.408838 3 9 0 2.988628 10.101257 4.849797 4 8 0 2.753323 5.899695 5.089464 5 1 0 1.810235 5.708266 5.017228 6 7 0 4.879505 6.223234 1.535617 7 7 0 4.822749 8.231675 2.565754 8 7 0 4.702747 7.230429 3.465408 9 7 0 1.899200 7.717134 8.766762 10 7 0 -0.129079 9.168659 15.927180 11 6 0 4.929745 7.575346 1.428887 12 6 0 4.727000 6.045098 2.832374 13 6 0 4.435488 7.514604 4.850571 14 6 0 2.939411 7.292770 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276532 7.346189 3.234063 17 6 0 0.555187 8.056929 2.292441 18 6 0 0.538570 9.448491 2.268194 19 6 0 1.343664 10.156652 3.144544 20 6 0 2.093868 9.443093 4.035545 21 6 0 2.584518 7.821476 6.499730 22 6 0 2.229492 7.105357 7.620685 23 6 0 1.796176 5.502946 9.373474 24 6 0 1.660173 6.848507 9.749191 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084635 6.438176 12.147066 27 6 0 0.722348 6.908532 13.395434 28 6 0 0.550619 8.280954 13.594274 29 6 0 0.744857 9.175777 12.537585 30 6 0 1.106570 8.695423 11.294148 31 6 0 0.175592 8.770776 14.882155 32 1 0 5.055355 8.089326 0.490443 33 1 0 4.634204 5.108363 3.353480 34 1 0 1.258253 6.267553 3.202151 35 1 0 -0.146302 9.934161 1.579248 36 1 0 2.592009 8.895556 6.618912 37 1 0 1.648528 4.628800 9.985850 38 1 0 1.217806 5.374842 12.011991 39 1 0 0.573347 6.221108 14.214714 40 1 0 0.611254 10.235635 12.696384 41 1 0 1.258368 9.376611 10.470374 42 1 0 4.713461 8.545396 5.033822 43 1 0 5.020868 6.851125 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631690 8 N 5.302516 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657670 4.713122 4.189885 4.254700 10 N 9.320713 14.630153 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568780 5.288831 4.852253 3.001832 3.659857 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777727 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809964 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417647 6.559730 4.407526 4.361104 24 C 2.557299 8.559278 6.029033 4.879372 4.869717 25 C 3.983314 9.786908 7.035961 6.335607 6.300965 26 C 4.663072 10.853544 8.384121 7.272154 7.203739 27 C 6.038598 12.030123 9.399863 8.609979 8.533374 28 C 6.743147 12.242444 9.258686 9.102422 9.042736 29 C 6.300894 11.314107 8.061830 8.380999 8.349516 30 C 4.997515 10.058784 6.859167 7.001857 6.986986 31 C 8.165208 13.551519 10.503883 10.525427 10.457907 32 H 8.268944 5.376994 5.227160 5.589708 6.057395 33 H 5.025479 5.672014 5.465883 2.679097 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977876 35 H 8.059587 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189101 7.623824 5.177870 5.087101 38 H 4.369674 10.880043 8.761954 7.110181 7.027721 39 H 6.720190 12.879626 10.420692 9.387534 9.294442 40 H 7.134682 11.674705 8.199932 9.014104 8.994668 41 H 4.954286 9.394999 5.925352 6.578604 6.595310 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183983 1.351396 0.000000 9 N 7.962626 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437968 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670153 12.093901 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190220 2.854673 4.636934 12.034573 16 C 4.138499 3.715694 3.435968 5.579971 12.900091 17 C 4.757620 4.279874 4.388759 6.621077 13.697090 18 C 5.457350 4.463561 4.867596 6.861508 13.678156 19 C 5.528345 4.018030 4.466450 6.153796 12.905071 20 C 4.937298 3.327854 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752105 24 C 8.844086 7.969743 6.992070 1.332971 6.837549 25 C 10.264089 9.270739 8.353275 2.431061 5.370234 26 C 11.271650 10.439908 9.438728 3.704821 4.818496 27 C 12.585978 11.655297 10.702925 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497890 8.738871 2.823649 4.818274 31 C 14.378695 13.174993 12.377800 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986574 4.119273 3.586220 5.785931 13.125070 35 H 6.247529 5.344448 5.863535 7.794847 14.368348 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685676 38 H 11.130239 10.506593 9.414462 4.059820 5.615679 39 H 13.390389 12.561770 11.559336 5.803117 3.480517 40 H 12.604763 11.152677 10.534823 4.841857 3.482036 41 H 10.143289 8.746354 8.095640 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747729 11.937500 43 H 4.000112 3.234048 2.078033 4.612359 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081316 3.709437 3.552529 2.554301 1.394127 17 C 4.484908 4.662940 4.679196 3.815961 2.384400 18 C 4.847218 5.426263 5.059106 4.341026 2.785909 19 C 4.739894 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564749 2.556191 3.607861 23 C 8.788092 7.188160 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989855 6.140868 7.021113 26 C 11.443662 10.009236 8.100972 7.267672 8.221860 27 C 12.702168 11.329650 9.336456 8.525510 9.416467 28 C 12.948794 11.758388 9.598533 8.809875 9.571104 29 C 11.978223 10.947590 8.687372 7.912676 8.567756 30 C 10.639296 9.577753 7.348178 6.542538 7.240138 31 C 14.318570 13.165936 10.970751 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599363 6.359576 6.127692 5.422913 3.867443 36 H 5.843314 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516602 5.651035 6.785035 38 H 11.429034 9.850332 8.137444 7.309234 8.353950 39 H 13.575329 12.117817 10.211584 9.408162 10.342639 40 H 12.356496 11.480359 9.142514 8.407965 8.942008 41 H 9.923308 9.026041 6.718880 5.936226 6.510581 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431169 7.629148 8.223983 7.788537 6.641300 24 C 6.545361 7.634421 7.998951 7.393602 6.290128 25 C 7.850295 8.852045 9.098700 8.430206 7.405380 26 C 8.961190 10.000715 10.341774 9.743693 8.708895 27 C 10.185878 11.163476 11.414930 10.771121 9.793497 28 C 10.427593 11.304054 11.386104 10.646314 9.751999 29 C 9.496608 10.307801 10.275082 9.463080 8.612547 30 C 8.174000 9.041152 9.075108 8.282961 7.363497 31 C 11.786414 12.615648 12.637368 11.876723 11.035432 32 H 4.728553 4.847655 5.040742 5.009465 4.813610 33 H 4.036842 5.143756 6.065375 6.029638 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287606 8.493291 9.166441 8.800770 7.666934 38 H 8.996759 10.104569 10.582890 10.075374 8.996769 39 H 11.060514 12.062801 12.374836 11.774148 10.784650 40 H 9.915997 10.629766 10.458108 9.580203 8.822494 41 H 7.515792 8.313520 8.234017 7.367735 6.489184 42 H 4.060752 5.004498 5.088614 4.185815 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632611 5.289581 6.667115 7.264852 8.713829 34 H 3.879135 4.600942 6.241732 6.585042 7.952682 35 H 6.010986 7.081348 9.173813 8.918104 9.959504 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638504 3.393213 40 H 6.936890 6.179000 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659485 2.142594 42 H 2.684278 3.864670 6.049763 5.868279 7.063604 43 H 2.812450 3.524698 5.229460 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664114 13.857841 12.841121 11.518694 33 H 9.575750 10.926301 11.472351 10.771195 9.400288 34 H 8.948227 10.227466 10.608994 9.791408 8.449733 35 H 11.198923 12.228296 12.148235 11.020637 9.873370 36 H 6.234692 7.305145 7.293880 6.206543 4.909625 37 H 2.874486 4.204789 5.250177 5.291783 4.306134 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258753 9.408765 9.522632 8.511971 7.226608 43 H 7.750230 9.004304 9.370718 8.570111 7.244687 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994198 5.009012 3.572628 0.000000 35 H 13.357560 5.625491 7.020646 4.248599 0.000000 36 H 8.610217 6.654038 5.401522 4.512157 5.828830 37 H 6.580222 10.665105 7.289209 6.989735 10.101446 38 H 4.566884 12.443524 9.311960 8.855047 11.466922 39 H 2.665426 14.557962 11.648827 11.033939 13.189377 40 H 2.667060 13.165929 11.391351 10.310419 11.146994 41 H 4.582931 10.755149 8.959039 7.905271 9.018651 42 H 10.845862 4.578994 3.826620 4.525710 6.122094 43 H 10.746831 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644863 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944344 2.472205 42 H 2.671270 7.018270 8.424183 10.335940 8.854370 43 H 3.371640 6.048268 7.698209 9.818834 9.106243 41 42 43 41 H 0.000000 42 H 6.494974 0.000000 43 H 6.738121 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429559934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077649621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000070 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3232 372. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001164 -0.000000182 -0.000000591 2 9 -0.000001778 0.000002786 0.000000626 3 9 0.000000860 -0.000000088 0.000000306 4 8 -0.000001506 0.000000069 -0.000000577 5 1 -0.000001760 0.000000696 -0.000000328 6 7 -0.000002489 -0.000000344 -0.000001214 7 7 -0.000000815 -0.000000578 -0.000000617 8 7 -0.000001350 -0.000000812 -0.000000973 9 7 0.000000660 -0.000000254 0.000000061 10 7 0.000003698 -0.000000766 0.000001047 11 6 -0.000001669 -0.000000377 -0.000000845 12 6 -0.000002074 -0.000000586 -0.000000971 13 6 -0.000000715 -0.000000917 -0.000000620 14 6 -0.000000768 -0.000000103 -0.000000216 15 6 -0.000000522 0.000000771 0.000000143 16 6 -0.000001282 0.000001434 0.000000142 17 6 -0.000001081 0.000002185 0.000000631 18 6 -0.000000240 0.000002080 0.000000953 19 6 0.000000459 0.000001309 0.000000875 20 6 0.000000399 0.000000872 0.000000509 21 6 0.000000063 -0.000000196 -0.000000212 22 6 -0.000000049 -0.000000252 -0.000000118 23 6 -0.000000538 -0.000000398 -0.000000398 24 6 0.000000318 -0.000000394 0.000000070 25 6 0.000001104 -0.000000419 0.000000183 26 6 0.000000855 -0.000000596 0.000000060 27 6 0.000001537 -0.000000637 0.000000268 28 6 0.000002457 -0.000000658 0.000000585 29 6 0.000002641 -0.000000491 0.000000830 30 6 0.000001991 -0.000000434 0.000000568 31 6 0.000003068 -0.000000672 0.000000939 32 1 -0.000001605 -0.000000241 -0.000000756 33 1 -0.000002618 -0.000000686 -0.000001336 34 1 -0.000001948 0.000001457 -0.000000062 35 1 -0.000000155 0.000002736 0.000001247 36 1 0.000000724 -0.000000165 0.000000206 37 1 -0.000000920 -0.000000438 -0.000000535 38 1 0.000000178 -0.000000665 -0.000000264 39 1 0.000001346 -0.000000786 0.000000156 40 1 0.000003360 -0.000000434 0.000001105 41 1 0.000002158 -0.000000293 0.000000698 42 1 0.000000029 -0.000001109 -0.000000531 43 1 -0.000000857 -0.000001427 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001155 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 0.000000031 Search for a local minimum. Step number 164 out of a maximum of 236 All quantities 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= -5.91D-12 DEPred=-1.17D-11 R= 5.07D-01 Trust test= 5.07D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.53784379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46048 0.53952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 -0.00000 0.00000 -0.00000 3.33862 R2 3.16939 0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 -0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 -0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 -0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 0.00000 2.51895 R15 2.19014 -0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 -0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 -0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 0.00000 2.03612 R35 2.77332 -0.00000 -0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 0.00000 2.64015 R37 2.64205 -0.00000 -0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R40 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 -0.00000 0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 0.00000 1.55283 A2 1.90694 -0.00000 -0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 -0.00000 0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 -0.00000 0.00000 -0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 -0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 -0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 -0.00000 0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 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0.00000 0.07831 D59 3.13601 -0.00000 -0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 -0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 -0.00000 0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 0.00000 0.08692 D66 -3.01159 0.00000 -0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 -0.00000 0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 -0.00000 0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 -0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 -0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 -0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 -0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 -0.00000 0.00000 0.00189 D76 3.13371 -0.00000 -0.00000 0.00000 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-0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.135395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192801 7.364498 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230420 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129066 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045090 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939404 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346198 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538583 9.448504 2.268188 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084677 6.438179 12.147077 27 6 0 0.722395 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744817 9.175772 12.537577 30 6 0 1.106527 8.695419 11.294139 31 6 0 0.175601 8.770774 14.882160 32 1 0 5.055373 8.089318 0.490450 33 1 0 4.634189 5.108355 3.353482 34 1 0 1.258248 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217885 5.374848 12.012010 39 1 0 0.573430 6.221113 14.214736 40 1 0 0.611182 10.235628 12.696368 41 1 0 1.258291 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801019 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011206 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331790 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672464 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786919 7.035961 6.335607 6.300967 26 C 4.663072 10.853573 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551533 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753546 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880085 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420689 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279876 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678168 19 C 5.528346 4.018034 4.466450 6.153799 12.905080 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438716 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087306 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181734 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506577 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559321 5.803116 3.480517 40 H 12.604770 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872693 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564747 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824910 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989851 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702162 11.329641 9.336443 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348184 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199109 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516599 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575319 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936229 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223989 7.788541 6.641303 24 C 6.545367 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961207 10.000738 10.341795 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771135 9.793505 28 C 10.427601 11.304064 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786423 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666936 38 H 8.996784 10.104601 10.582920 10.075393 8.996778 39 H 11.060537 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667111 7.264848 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952689 35 H 6.010988 7.081351 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063599 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948245 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228322 12.148248 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511978 7.226617 43 H 7.750208 9.004283 9.370711 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357574 5.625497 7.020644 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289206 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855074 11.466959 39 H 2.665426 14.557954 11.648812 11.033963 13.189412 40 H 2.667060 13.165938 11.391358 10.310411 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845858 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313437 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698173 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427487530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075577252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000038 0.000021 -0.000011 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2501. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3192 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3315 2648. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000247 -0.000000556 2 9 -0.000001784 0.000002787 0.000000650 3 9 0.000000959 0.000000004 0.000000378 4 8 -0.000001591 0.000000077 -0.000000584 5 1 -0.000001732 0.000000673 -0.000000350 6 7 -0.000002453 -0.000000381 -0.000001140 7 7 -0.000000903 -0.000000601 -0.000000637 8 7 -0.000001252 -0.000000737 -0.000000847 9 7 0.000000634 -0.000000278 0.000000101 10 7 0.000003672 -0.000000759 0.000001070 11 6 -0.000001647 -0.000000390 -0.000000830 12 6 -0.000002173 -0.000000598 -0.000001143 13 6 -0.000000662 -0.000000909 -0.000000702 14 6 -0.000000706 -0.000000043 -0.000000305 15 6 -0.000000535 0.000000707 0.000000149 16 6 -0.000001239 0.000001440 0.000000219 17 6 -0.000001091 0.000002116 0.000000592 18 6 -0.000000238 0.000002128 0.000000936 19 6 0.000000448 0.000001441 0.000000847 20 6 0.000000273 0.000000708 0.000000459 21 6 0.000000021 -0.000000163 -0.000000075 22 6 -0.000000087 -0.000000216 -0.000000134 23 6 -0.000000550 -0.000000377 -0.000000403 24 6 0.000000392 -0.000000378 -0.000000031 25 6 0.000001083 -0.000000459 0.000000203 26 6 0.000000848 -0.000000604 0.000000054 27 6 0.000001510 -0.000000656 0.000000271 28 6 0.000002423 -0.000000614 0.000000666 29 6 0.000002667 -0.000000492 0.000000826 30 6 0.000002000 -0.000000395 0.000000585 31 6 0.000003127 -0.000000710 0.000000845 32 1 -0.000001610 -0.000000238 -0.000000744 33 1 -0.000002598 -0.000000671 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000139 0.000002716 0.000001262 36 1 0.000000722 -0.000000198 0.000000189 37 1 -0.000000913 -0.000000424 -0.000000560 38 1 0.000000152 -0.000000649 -0.000000255 39 1 0.000001335 -0.000000781 0.000000139 40 1 0.000003374 -0.000000439 0.000001102 41 1 0.000002176 -0.000000300 0.000000702 42 1 0.000000031 -0.000001127 -0.000000531 43 1 -0.000000882 -0.000001425 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003672 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000007 Search for a local minimum. Step number 165 out of a maximum of 236 All quantities 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= -9.09D-13 DEPred=-1.14D-11 R= 8.01D-02 Trust test= 8.01D-02 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.17812467D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 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0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08828 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.510056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233357 5.344308 7.762077 2 9 0 -0.192805 7.364486 1.408833 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753318 5.899695 5.089463 5 1 0 1.810230 5.708267 5.017227 6 7 0 4.879506 6.223232 1.535618 7 7 0 4.822753 8.231672 2.565756 8 7 0 4.702746 7.230426 3.465410 9 7 0 1.899198 7.717134 8.766762 10 7 0 -0.129074 9.168659 15.927182 11 6 0 4.929749 7.575344 1.428889 12 6 0 4.726998 6.045095 2.832376 13 6 0 4.435486 7.514601 4.850572 14 6 0 2.939408 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234061 17 6 0 0.555190 8.056933 2.292438 18 6 0 0.538574 9.448495 2.268192 19 6 0 1.343668 10.156655 3.144544 20 6 0 2.093870 9.443094 4.035544 21 6 0 2.584515 7.821475 6.499730 22 6 0 2.229488 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084649 6.438177 12.147069 27 6 0 0.722364 6.908532 13.395438 28 6 0 0.550621 8.280954 13.594275 29 6 0 0.744844 9.175775 12.537582 30 6 0 1.106556 8.695422 11.294145 31 6 0 0.175596 8.770776 14.882157 32 1 0 5.055362 8.089324 0.490445 33 1 0 4.634199 5.108361 3.353481 34 1 0 1.258251 6.267556 3.202147 35 1 0 -0.146297 9.934167 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217832 5.374844 12.011997 39 1 0 0.573374 6.221109 14.214721 40 1 0 0.611231 10.235633 12.696379 41 1 0 1.258343 9.376609 10.470368 42 1 0 4.713460 8.545392 5.033824 43 1 0 5.020864 6.851121 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219799 3.475083 4.011206 4.631692 8 N 5.302515 5.311676 3.618894 2.865077 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320712 14.630159 11.545486 11.681201 11.608718 11 C 7.235836 5.126931 4.674484 4.576511 5.108183 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042419 2.343233 3.623847 2.777728 2.479378 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887897 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559282 6.029032 4.879373 4.869717 25 C 3.983313 9.786913 7.035961 6.335607 6.300966 26 C 4.663072 10.853554 8.384120 7.272155 7.203742 27 C 6.038597 12.030133 9.399862 8.609980 8.533376 28 C 6.743146 12.242450 9.258686 9.102422 9.042737 29 C 6.300894 11.314106 8.061831 8.381000 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551525 10.503884 10.525427 10.457908 32 H 8.268945 5.376996 5.227161 5.589709 6.057397 33 H 5.025478 5.672012 5.465883 2.679096 3.332077 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189105 7.623824 5.177871 5.087102 38 H 4.369674 10.880058 8.761952 7.110181 7.027725 39 H 6.720190 12.879639 10.420691 9.387535 9.294446 40 H 7.134682 11.674701 8.199934 9.014104 8.994666 41 H 4.954286 9.394993 5.925354 6.578604 6.595306 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636935 12.034575 16 C 4.138499 3.715695 3.435968 5.579973 12.900094 17 C 4.757621 4.279875 4.388759 6.621079 13.697094 18 C 5.457351 4.463563 4.867597 6.861510 13.678160 19 C 5.528346 4.018032 4.466450 6.153797 12.905074 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353273 2.431061 5.370234 26 C 11.271648 10.439904 9.438723 3.704821 4.818496 27 C 12.585976 11.655294 10.702921 4.843905 3.498978 28 C 12.976311 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986574 4.119274 3.586220 5.785933 13.125074 35 H 6.247531 5.344450 5.863536 7.794849 14.368353 36 H 6.181734 4.673867 4.143965 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685675 38 H 11.130235 10.506588 9.414455 4.059820 5.615680 39 H 13.390386 12.561766 11.559331 5.803116 3.480517 40 H 12.604765 11.152681 10.534826 4.841858 3.482036 41 H 10.143292 8.746358 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000112 3.234047 2.078033 4.612357 11.872697 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709437 3.552529 2.554301 1.394127 17 C 4.484910 4.662940 4.679196 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443659 10.009233 8.100967 7.267672 8.221863 27 C 12.702166 11.329647 9.336451 8.525510 9.416470 28 C 12.948794 11.758387 9.598531 8.809875 9.571106 29 C 11.978225 10.947591 8.687373 7.912677 8.567757 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165934 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599366 6.359577 6.127692 5.422913 3.867443 36 H 5.843315 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429029 9.850327 8.137436 7.309233 8.353954 39 H 13.575325 12.117812 10.211577 9.408161 10.342643 40 H 12.356499 11.480362 9.142517 8.407966 8.942008 41 H 9.923312 9.026045 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082653 5.489165 4.282130 23 C 6.431171 7.629151 8.223985 7.788538 6.641301 24 C 6.545364 7.634424 7.998953 7.393603 6.290129 25 C 7.850298 8.852048 9.098702 8.430208 7.405381 26 C 8.961196 10.000723 10.341781 9.743697 8.708897 27 C 10.185884 11.163484 11.414937 10.771126 9.793500 28 C 10.427596 11.304058 11.386108 10.646317 9.752001 29 C 9.496609 10.307801 10.275082 9.463080 8.612548 30 C 8.174000 9.041151 9.075106 8.282960 7.363497 31 C 11.786418 12.615653 12.637372 11.876726 11.035434 32 H 4.728555 4.847657 5.040745 5.009468 4.813612 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287609 8.493294 9.166443 8.800771 7.666935 38 H 8.996768 10.104580 10.582900 10.075380 8.996772 39 H 11.060522 12.062812 12.374845 11.774154 10.784653 40 H 9.915995 10.629763 10.458105 9.580201 8.822494 41 H 7.515788 8.313514 8.234011 7.367731 6.489182 42 H 4.060752 5.004498 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264850 8.713827 34 H 3.879135 4.600944 6.241735 6.585045 7.952685 35 H 6.010987 7.081349 9.173815 8.918106 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868277 7.063601 43 H 2.812450 3.524696 5.229457 5.430415 6.752145 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575746 10.926297 11.472350 10.771196 9.400288 34 H 8.948233 10.227473 10.608997 9.791408 8.449732 35 H 11.198932 12.228304 12.148240 11.020636 9.873368 36 H 6.234691 7.305145 7.293880 6.206545 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258747 9.408759 9.522630 8.511973 7.226610 43 H 7.750222 9.004296 9.370715 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994202 5.009014 3.572627 0.000000 35 H 13.357565 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665106 7.289208 6.989738 10.101449 38 H 4.566884 12.443520 9.311954 8.855057 11.466934 39 H 2.665426 14.557960 11.648822 11.033948 13.189388 40 H 2.667060 13.165932 11.391353 10.310417 11.146990 41 H 4.582931 10.755153 8.959042 7.905267 9.018644 42 H 10.845860 4.578994 3.826620 4.525710 6.122095 43 H 10.746828 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424174 10.335932 8.854374 43 H 3.371640 6.048266 7.698197 9.818824 9.106248 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428576337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076666046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000025 -0.000014 0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3100 2945. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2359 1506. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001145 -0.000000224 -0.000000583 2 9 -0.000001782 0.000002788 0.000000642 3 9 0.000000895 -0.000000053 0.000000327 4 8 -0.000001563 0.000000071 -0.000000585 5 1 -0.000001738 0.000000686 -0.000000341 6 7 -0.000002465 -0.000000371 -0.000001169 7 7 -0.000000868 -0.000000586 -0.000000633 8 7 -0.000001292 -0.000000768 -0.000000893 9 7 0.000000644 -0.000000275 0.000000096 10 7 0.000003682 -0.000000760 0.000001066 11 6 -0.000001655 -0.000000381 -0.000000835 12 6 -0.000002137 -0.000000600 -0.000001076 13 6 -0.000000679 -0.000000908 -0.000000665 14 6 -0.000000727 -0.000000092 -0.000000261 15 6 -0.000000532 0.000000777 0.000000139 16 6 -0.000001269 0.000001433 0.000000175 17 6 -0.000001088 0.000002128 0.000000609 18 6 -0.000000238 0.000002114 0.000000940 19 6 0.000000478 0.000001359 0.000000888 20 6 0.000000342 0.000000807 0.000000491 21 6 0.000000037 -0.000000176 -0.000000120 22 6 -0.000000071 -0.000000225 -0.000000136 23 6 -0.000000548 -0.000000377 -0.000000390 24 6 0.000000365 -0.000000380 0.000000013 25 6 0.000001091 -0.000000446 0.000000190 26 6 0.000000855 -0.000000598 0.000000053 27 6 0.000001528 -0.000000660 0.000000266 28 6 0.000002438 -0.000000628 0.000000627 29 6 0.000002654 -0.000000488 0.000000816 30 6 0.000001991 -0.000000416 0.000000580 31 6 0.000003100 -0.000000691 0.000000892 32 1 -0.000001608 -0.000000240 -0.000000748 33 1 -0.000002608 -0.000000675 -0.000001338 34 1 -0.000001934 0.000001452 -0.000000053 35 1 -0.000000151 0.000002728 0.000001249 36 1 0.000000723 -0.000000183 0.000000193 37 1 -0.000000917 -0.000000429 -0.000000553 38 1 0.000000166 -0.000000652 -0.000000256 39 1 0.000001343 -0.000000784 0.000000150 40 1 0.000003365 -0.000000438 0.000001103 41 1 0.000002165 -0.000000297 0.000000699 42 1 0.000000030 -0.000001118 -0.000000532 43 1 -0.000000875 -0.000001425 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000014 Search for a local minimum. Step number 166 out of a maximum of 236 All quantities 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= -1.00D-11 DEPred=-1.51D-12 R= 6.63D+00 Trust test= 6.63D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.80598127D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23471 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00004 0.00004 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.458989D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233339 5.344307 7.762073 2 9 0 -0.192797 7.364507 1.408820 3 9 0 2.988639 10.101255 4.849801 4 8 0 2.753303 5.899694 5.089460 5 1 0 1.810214 5.708272 5.017222 6 7 0 4.879506 6.223222 1.535623 7 7 0 4.822764 8.231662 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129059 9.168656 15.927188 11 6 0 4.929760 7.575334 1.428896 12 6 0 4.726991 6.045086 2.832380 13 6 0 4.435481 7.514591 4.850577 14 6 0 2.939400 7.292768 5.172214 15 6 0 2.056324 8.057334 4.144989 16 6 0 1.276532 7.346203 3.234053 17 6 0 0.555197 8.056950 2.292429 18 6 0 0.538589 9.448511 2.268185 19 6 0 1.343684 10.156665 3.144541 20 6 0 2.093879 9.443099 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229478 7.105357 7.620683 23 6 0 1.796157 5.502946 9.373471 24 6 0 1.660164 6.848508 9.749189 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084698 6.438180 12.147082 27 6 0 0.722417 6.908535 13.395452 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744798 9.175770 12.537573 30 6 0 1.106506 8.695418 11.294134 31 6 0 0.175606 8.770773 14.882162 32 1 0 5.055382 8.089314 0.490453 33 1 0 4.634181 5.108351 3.353483 34 1 0 1.258245 6.267567 3.202138 35 1 0 -0.146276 9.934188 1.579236 36 1 0 2.592005 8.895555 6.618911 37 1 0 1.648500 4.628801 9.985846 38 1 0 1.217923 5.374851 12.012019 39 1 0 0.573469 6.221115 14.214746 40 1 0 0.611148 10.235624 12.696361 41 1 0 1.258254 9.376602 10.470348 42 1 0 4.713460 8.545381 5.033830 43 1 0 5.020853 6.851108 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669824 7 N 6.484102 5.219801 3.475086 4.011207 4.631695 8 N 5.302513 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657680 4.713120 4.189885 4.254702 10 N 9.320711 14.630175 11.545487 11.681202 11.608720 11 C 7.235835 5.126933 4.674487 4.576513 5.108187 12 C 5.568776 5.288829 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963812 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063956 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417661 6.559729 4.407526 4.361107 24 C 2.557299 8.559292 6.029031 4.879373 4.869719 25 C 3.983313 9.786925 7.035961 6.335607 6.300968 26 C 4.663071 10.853587 8.384117 7.272155 7.203752 27 C 6.038597 12.030165 9.399860 8.609980 8.533386 28 C 6.743145 12.242464 9.258686 9.102423 9.042739 29 C 6.300893 11.314102 8.061834 8.380999 8.349511 30 C 4.997514 10.058775 6.859171 7.001857 6.986979 31 C 8.165206 13.551540 10.503885 10.525428 10.457910 32 H 8.268945 5.377000 5.227165 5.589711 6.057402 33 H 5.025474 5.672008 5.465882 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059593 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189116 7.623823 5.177872 5.087105 38 H 4.369673 10.880105 8.761946 7.110181 7.027742 39 H 6.720189 12.879683 10.420687 9.387536 9.294460 40 H 7.134681 11.674683 8.199940 9.014104 8.994657 41 H 4.954285 9.394965 5.925361 6.578603 6.595293 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902824 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190224 2.854673 4.636939 12.034581 16 C 4.138499 3.715698 3.435967 5.579978 12.900105 17 C 4.757621 4.279878 4.388759 6.621086 13.697108 18 C 5.457352 4.463566 4.867597 6.861516 13.678174 19 C 5.528347 4.018036 4.466451 6.153801 12.905085 20 C 4.937299 3.327859 3.468024 5.039968 12.100743 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453266 7.934174 6.807167 2.298117 7.752103 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264087 9.270736 8.353270 2.431061 5.370234 26 C 11.271639 10.439894 9.438710 3.704820 4.818496 27 C 12.585968 11.655285 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814718 10.087309 4.204672 3.500453 30 C 10.750620 9.497900 8.738879 2.823651 4.818274 31 C 14.378692 13.174991 12.377795 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986574 4.119276 3.586219 5.785939 13.125084 35 H 6.247532 5.344453 5.863536 7.794856 14.368370 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685671 38 H 11.130220 10.506569 9.414433 4.059817 5.615680 39 H 13.390374 12.561751 11.559313 5.803116 3.480517 40 H 12.604774 11.152694 10.534838 4.841860 3.482035 41 H 10.143302 8.746375 8.095661 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000112 3.234047 2.078033 4.612351 11.872689 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709436 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426263 5.059107 4.341026 2.785909 19 C 4.739899 5.333787 4.410252 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607864 23 C 8.788091 7.188155 5.609752 4.707550 5.824912 24 C 8.969160 7.608756 5.669432 4.773104 5.746761 25 C 10.325551 9.034231 6.989848 6.140868 7.021119 26 C 11.443651 10.009221 8.100950 7.267670 8.221873 27 C 12.702158 11.329636 9.336436 8.525508 9.416480 28 C 12.948793 11.758383 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639304 9.577759 7.348188 6.542540 7.240137 31 C 14.318569 13.165931 10.970744 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309342 3.996039 34 H 4.281900 3.495485 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915494 6.516597 5.651035 6.785040 38 H 11.429014 9.850307 8.137409 7.309228 8.353968 39 H 13.575314 12.117796 10.211556 9.408159 10.342657 40 H 12.356510 11.480370 9.142531 8.407969 8.942004 41 H 9.923325 9.026057 6.718905 5.936231 6.510572 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489167 4.282132 23 C 6.431178 7.629159 8.223992 7.788543 6.641304 24 C 6.545371 7.634433 7.998961 7.393609 6.290133 25 C 7.850306 8.852058 9.098712 8.430215 7.405385 26 C 8.961216 10.000749 10.341806 9.743714 8.708906 27 C 10.185903 11.163510 11.414962 10.771142 9.793509 28 C 10.427605 11.304070 11.386120 10.646326 9.752006 29 C 9.496607 10.307797 10.275079 9.463080 8.612549 30 C 8.173996 9.041144 9.075101 8.282957 7.363497 31 C 11.786428 12.615665 12.637385 11.876736 11.035440 32 H 4.728558 4.847662 5.040750 5.009473 4.813616 33 H 4.036837 5.143752 6.065372 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842633 3.901276 2.687327 37 H 7.287616 8.493302 9.166450 8.800776 7.666938 38 H 8.996796 10.104617 10.582935 10.075402 8.996783 39 H 11.060548 12.062846 12.374879 11.774176 10.784665 40 H 9.915985 10.629749 10.458092 9.580194 8.822492 41 H 7.515772 8.313491 8.233989 7.367717 6.489176 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960498 3.745548 2.413854 30 C 5.092602 4.157356 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289577 6.667109 7.264846 8.713822 34 H 3.879137 4.600948 6.241742 6.585052 7.952693 35 H 6.010988 7.081353 9.173824 8.918115 9.959518 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049757 5.868272 7.063596 43 H 2.812449 3.524692 5.229450 5.430407 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664107 13.857841 12.841130 11.518703 33 H 9.575733 10.926285 11.472344 10.771198 9.400291 34 H 8.948254 10.227493 10.609006 9.791405 8.449727 35 H 11.198961 12.228334 12.148254 11.020633 9.873361 36 H 6.234688 7.305142 7.293881 6.206549 4.909630 37 H 2.874485 4.204786 5.250172 5.291778 4.306129 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258727 9.408741 9.522624 8.511982 7.226621 43 H 7.750197 9.004273 9.370707 8.570120 7.244699 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994211 5.009016 3.572622 0.000000 35 H 13.357581 5.625500 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289204 6.989746 10.101457 38 H 4.566884 12.443507 9.311932 8.855087 11.466976 39 H 2.665426 14.557950 11.648804 11.033975 13.189429 40 H 2.667060 13.165943 11.391360 10.310407 11.146974 41 H 4.582931 10.755166 8.959052 7.905250 9.018618 42 H 10.845855 4.578993 3.826620 4.525709 6.122094 43 H 10.746819 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302037 4.644862 2.446117 0.000000 40 H 6.531078 6.313435 4.946071 4.292225 0.000000 41 H 4.104127 4.788387 4.288635 4.944345 2.472205 42 H 2.671269 7.018265 8.424142 10.335906 8.854393 43 H 3.371640 6.048260 7.698156 9.818792 9.106266 41 42 43 41 H 0.000000 42 H 6.495007 0.000000 43 H 6.738155 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426436324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074526066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000043 0.000024 -0.000013 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2135 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2877 225. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001117 -0.000000292 -0.000000542 2 9 -0.000001788 0.000002790 0.000000665 3 9 0.000000982 0.000000029 0.000000388 4 8 -0.000001640 0.000000081 -0.000000587 5 1 -0.000001711 0.000000664 -0.000000362 6 7 -0.000002429 -0.000000405 -0.000001099 7 7 -0.000000954 -0.000000609 -0.000000656 8 7 -0.000001191 -0.000000695 -0.000000765 9 7 0.000000620 -0.000000310 0.000000145 10 7 0.000003662 -0.000000759 0.000001075 11 6 -0.000001634 -0.000000395 -0.000000823 12 6 -0.000002238 -0.000000612 -0.000001245 13 6 -0.000000629 -0.000000905 -0.000000744 14 6 -0.000000662 -0.000000039 -0.000000360 15 6 -0.000000548 0.000000718 0.000000145 16 6 -0.000001230 0.000001439 0.000000246 17 6 -0.000001098 0.000002066 0.000000570 18 6 -0.000000237 0.000002152 0.000000923 19 6 0.000000469 0.000001491 0.000000861 20 6 0.000000226 0.000000657 0.000000453 21 6 -0.000000004 -0.000000141 0.000000022 22 6 -0.000000110 -0.000000186 -0.000000149 23 6 -0.000000568 -0.000000345 -0.000000392 24 6 0.000000432 -0.000000362 -0.000000089 25 6 0.000001075 -0.000000490 0.000000211 26 6 0.000000857 -0.000000594 0.000000026 27 6 0.000001510 -0.000000714 0.000000263 28 6 0.000002412 -0.000000595 0.000000681 29 6 0.000002681 -0.000000468 0.000000782 30 6 0.000002000 -0.000000394 0.000000590 31 6 0.000003137 -0.000000701 0.000000870 32 1 -0.000001612 -0.000000238 -0.000000736 33 1 -0.000002588 -0.000000660 -0.000001340 34 1 -0.000001914 0.000001456 -0.000000042 35 1 -0.000000134 0.000002708 0.000001264 36 1 0.000000721 -0.000000214 0.000000175 37 1 -0.000000906 -0.000000415 -0.000000578 38 1 0.000000142 -0.000000637 -0.000000244 39 1 0.000001333 -0.000000778 0.000000141 40 1 0.000003373 -0.000000438 0.000001105 41 1 0.000002178 -0.000000305 0.000000708 42 1 0.000000032 -0.000001135 -0.000000532 43 1 -0.000000899 -0.000001422 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 Search for a local minimum. Step number 167 out of a maximum of 236 All quantities 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= -9.55D-12 DEPred=-4.46D-12 R= 2.14D+00 Trust test= 2.14D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.78487514D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08828 D80 0.05442 -0.00000 0.00000 -0.00004 -0.00004 0.05437 D81 0.06369 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.580570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192805 7.364486 1.408834 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753318 5.899695 5.089463 5 1 0 1.810231 5.708267 5.017227 6 7 0 4.879506 6.223231 1.535618 7 7 0 4.822752 8.231672 2.565756 8 7 0 4.702746 7.230426 3.465410 9 7 0 1.899198 7.717134 8.766762 10 7 0 -0.129074 9.168659 15.927182 11 6 0 4.929748 7.575344 1.428889 12 6 0 4.726998 6.045095 2.832376 13 6 0 4.435486 7.514601 4.850572 14 6 0 2.939408 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234061 17 6 0 0.555190 8.056933 2.292438 18 6 0 0.538574 9.448495 2.268192 19 6 0 1.343668 10.156655 3.144544 20 6 0 2.093870 9.443094 4.035544 21 6 0 2.584515 7.821475 6.499730 22 6 0 2.229488 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084648 6.438177 12.147069 27 6 0 0.722363 6.908532 13.395438 28 6 0 0.550621 8.280954 13.594275 29 6 0 0.744844 9.175775 12.537582 30 6 0 1.106556 8.695422 11.294145 31 6 0 0.175595 8.770776 14.882157 32 1 0 5.055361 8.089323 0.490445 33 1 0 4.634199 5.108360 3.353481 34 1 0 1.258251 6.267556 3.202148 35 1 0 -0.146296 9.934167 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217832 5.374844 12.011997 39 1 0 0.573374 6.221109 14.214721 40 1 0 0.611231 10.235633 12.696379 41 1 0 1.258344 9.376609 10.470368 42 1 0 4.713460 8.545393 5.033823 43 1 0 5.020864 6.851121 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219798 3.475083 4.011205 4.631691 8 N 5.302515 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320712 14.630158 11.545486 11.681201 11.608718 11 C 7.235835 5.126931 4.674484 4.576511 5.108183 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559282 6.029032 4.879373 4.869717 25 C 3.983313 9.786912 7.035961 6.335607 6.300966 26 C 4.663072 10.853554 8.384120 7.272154 7.203742 27 C 6.038597 12.030133 9.399862 8.609980 8.533376 28 C 6.743146 12.242449 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061831 8.380999 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551524 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227161 5.589708 6.057396 33 H 5.025478 5.672012 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189105 7.623824 5.177871 5.087102 38 H 4.369674 10.880057 8.761952 7.110181 7.027725 39 H 6.720190 12.879639 10.420691 9.387535 9.294446 40 H 7.134682 11.674700 8.199934 9.014104 8.994666 41 H 4.954286 9.394992 5.925354 6.578604 6.595306 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715695 3.435967 5.579972 12.900094 17 C 4.757620 4.279875 4.388759 6.621079 13.697094 18 C 5.457351 4.463562 4.867596 6.861510 13.678160 19 C 5.528346 4.018032 4.466450 6.153797 12.905074 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453267 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438724 3.704821 4.818496 27 C 12.585976 11.655295 10.702921 4.843905 3.498978 28 C 12.976311 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174993 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986574 4.119273 3.586220 5.785933 13.125074 35 H 6.247530 5.344449 5.863535 7.794849 14.368353 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685675 38 H 11.130235 10.506588 9.414456 4.059820 5.615680 39 H 13.390386 12.561766 11.559331 5.803116 3.480517 40 H 12.604765 11.152681 10.534826 4.841858 3.482036 41 H 10.143292 8.746358 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612357 11.872698 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034234 6.989854 6.140868 7.021115 26 C 11.443659 10.009233 8.100967 7.267672 8.221863 27 C 12.702166 11.329647 9.336452 8.525510 9.416470 28 C 12.948794 11.758387 9.598532 8.809875 9.571106 29 C 11.978225 10.947591 8.687374 7.912677 8.567756 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165934 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599365 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429029 9.850327 8.137436 7.309233 8.353954 39 H 13.575326 12.117812 10.211578 9.408161 10.342643 40 H 12.356499 11.480361 9.142517 8.407966 8.942007 41 H 9.923312 9.026045 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082653 5.489165 4.282130 23 C 6.431171 7.629151 8.223985 7.788538 6.641301 24 C 6.545363 7.634424 7.998953 7.393604 6.290129 25 C 7.850297 8.852048 9.098702 8.430208 7.405381 26 C 8.961196 10.000723 10.341781 9.743697 8.708897 27 C 10.185884 11.163484 11.414937 10.771126 9.793500 28 C 10.427596 11.304057 11.386108 10.646317 9.752000 29 C 9.496608 10.307800 10.275081 9.463080 8.612548 30 C 8.173999 9.041150 9.075106 8.282960 7.363497 31 C 11.786417 12.615652 12.637372 11.876726 11.035434 32 H 4.728554 4.847656 5.040744 5.009467 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493294 9.166443 8.800771 7.666935 38 H 8.996767 10.104579 10.582900 10.075380 8.996772 39 H 11.060522 12.062811 12.374845 11.774154 10.784653 40 H 9.915995 10.629763 10.458104 9.580201 8.822493 41 H 7.515788 8.313514 8.234011 7.367731 6.489182 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667113 7.264850 8.713827 34 H 3.879135 4.600943 6.241734 6.585045 7.952685 35 H 6.010987 7.081349 9.173815 8.918106 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524696 5.229457 5.430415 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575746 10.926297 11.472350 10.771196 9.400288 34 H 8.948233 10.227472 10.608997 9.791407 8.449732 35 H 11.198932 12.228304 12.148240 11.020636 9.873368 36 H 6.234691 7.305145 7.293880 6.206545 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258747 9.408760 9.522630 8.511973 7.226610 43 H 7.750223 9.004297 9.370716 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994201 5.009013 3.572627 0.000000 35 H 13.357565 5.625493 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665105 7.289208 6.989738 10.101449 38 H 4.566884 12.443520 9.311954 8.855056 11.466934 39 H 2.665426 14.557960 11.648822 11.033947 13.189388 40 H 2.667060 13.165932 11.391353 10.310417 11.146990 41 H 4.582931 10.755153 8.959042 7.905267 9.018644 42 H 10.845861 4.578994 3.826620 4.525709 6.122094 43 H 10.746828 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424174 10.335932 8.854375 43 H 3.371640 6.048266 7.698197 9.818825 9.106248 41 42 43 41 H 0.000000 42 H 6.494981 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428803230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076892931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000043 -0.000024 0.000013 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3437 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3047 2902. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001152 -0.000000206 -0.000000583 2 9 -0.000001780 0.000002787 0.000000635 3 9 0.000000884 -0.000000064 0.000000322 4 8 -0.000001538 0.000000070 -0.000000580 5 1 -0.000001749 0.000000689 -0.000000336 6 7 -0.000002475 -0.000000360 -0.000001187 7 7 -0.000000848 -0.000000584 -0.000000626 8 7 -0.000001312 -0.000000785 -0.000000926 9 7 0.000000651 -0.000000262 0.000000077 10 7 0.000003688 -0.000000762 0.000001059 11 6 -0.000001661 -0.000000380 -0.000000838 12 6 -0.000002113 -0.000000592 -0.000001034 13 6 -0.000000695 -0.000000915 -0.000000649 14 6 -0.000000742 -0.000000088 -0.000000249 15 6 -0.000000529 0.000000762 0.000000141 16 6 -0.000001270 0.000001435 0.000000167 17 6 -0.000001085 0.000002157 0.000000618 18 6 -0.000000237 0.000002100 0.000000947 19 6 0.000000462 0.000001341 0.000000874 20 6 0.000000362 0.000000828 0.000000496 21 6 0.000000047 -0.000000181 -0.000000158 22 6 -0.000000062 -0.000000239 -0.000000127 23 6 -0.000000545 -0.000000387 -0.000000395 24 6 0.000000346 -0.000000389 0.000000036 25 6 0.000001097 -0.000000435 0.000000189 26 6 0.000000854 -0.000000596 0.000000058 27 6 0.000001529 -0.000000641 0.000000270 28 6 0.000002444 -0.000000641 0.000000613 29 6 0.000002648 -0.000000493 0.000000829 30 6 0.000001991 -0.000000421 0.000000577 31 6 0.000003091 -0.000000688 0.000000899 32 1 -0.000001607 -0.000000240 -0.000000752 33 1 -0.000002611 -0.000000680 -0.000001337 34 1 -0.000001940 0.000001456 -0.000000056 35 1 -0.000000151 0.000002730 0.000001250 36 1 0.000000723 -0.000000176 0.000000199 37 1 -0.000000918 -0.000000435 -0.000000544 38 1 0.000000170 -0.000000660 -0.000000260 39 1 0.000001344 -0.000000784 0.000000150 40 1 0.000003363 -0.000000437 0.000001103 41 1 0.000002162 -0.000000295 0.000000698 42 1 0.000000030 -0.000001114 -0.000000531 43 1 -0.000000867 -0.000001426 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001155 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 0.000000020 Search for a local minimum. Step number 168 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 5.00D-12 DEPred=-4.58D-12 R=-1.09D+00 Trust test=-1.09D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-6.71811599D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00006 0.00006 -3.08823 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.217055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233334 5.344307 7.762072 2 9 0 -0.192795 7.364513 1.408816 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753299 5.899694 5.089459 5 1 0 1.810210 5.708274 5.017221 6 7 0 4.879506 6.223220 1.535624 7 7 0 4.822766 8.231659 2.565765 8 7 0 4.702744 7.230413 3.465416 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129055 9.168655 15.927190 11 6 0 4.929763 7.575331 1.428897 12 6 0 4.726989 6.045083 2.832381 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346206 3.234051 17 6 0 0.555199 8.056954 2.292426 18 6 0 0.538594 9.448515 2.268183 19 6 0 1.343689 10.156667 3.144540 20 6 0 2.093882 9.443100 4.035543 21 6 0 2.584506 7.821474 6.499728 22 6 0 2.229475 7.105357 7.620682 23 6 0 1.796153 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084711 6.438181 12.147085 27 6 0 0.722432 6.908536 13.395456 28 6 0 0.550628 8.280952 13.594279 29 6 0 0.744786 9.175769 12.537570 30 6 0 1.106493 8.695416 11.294132 31 6 0 0.175609 8.770773 14.882163 32 1 0 5.055387 8.089311 0.490455 33 1 0 4.634176 5.108348 3.353484 34 1 0 1.258244 6.267570 3.202136 35 1 0 -0.146270 9.934194 1.579234 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648495 4.628801 9.985846 38 1 0 1.217946 5.374853 12.012024 39 1 0 0.573494 6.221117 14.214752 40 1 0 0.611126 10.235622 12.696356 41 1 0 1.258230 9.376601 10.470343 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020850 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200661 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657682 4.713120 4.189885 4.254702 10 N 9.320711 14.630180 11.545488 11.681202 11.608721 11 C 7.235835 5.126934 4.674487 4.576513 5.108188 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417663 6.559729 4.407526 4.361108 24 C 2.557299 8.559295 6.029031 4.879373 4.869720 25 C 3.983313 9.786928 7.035960 6.335607 6.300969 26 C 4.663071 10.853596 8.384116 7.272155 7.203755 27 C 6.038596 12.030174 9.399859 8.609981 8.533388 28 C 6.743145 12.242468 9.258687 9.102423 9.042739 29 C 6.300893 11.314101 8.061835 8.380999 8.349509 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551545 10.503885 10.525428 10.457911 32 H 8.268945 5.377001 5.227166 5.589711 6.057403 33 H 5.025473 5.672007 5.465882 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189118 7.623823 5.177872 5.087106 38 H 4.369672 10.880118 8.761944 7.110181 7.027747 39 H 6.720189 12.879695 10.420686 9.387536 9.294464 40 H 7.134681 11.674678 8.199942 9.014103 8.994654 41 H 4.954285 9.394958 5.925362 6.578603 6.595289 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520259 14.280272 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034583 16 C 4.138499 3.715698 3.435967 5.579979 12.900107 17 C 4.757621 4.279879 4.388758 6.621088 13.697111 18 C 5.457352 4.463567 4.867596 6.861518 13.678178 19 C 5.528347 4.018037 4.466451 6.153802 12.905087 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271636 10.439891 9.438706 3.704820 4.818496 27 C 12.585966 11.655282 10.702905 4.843904 3.498978 28 C 12.976309 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823652 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986573 4.119276 3.586219 5.785940 13.125087 35 H 6.247532 5.344454 5.863536 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130216 10.506564 9.414427 4.059816 5.615680 39 H 13.390371 12.561747 11.559308 5.803115 3.480517 40 H 12.604776 11.152698 10.534841 4.841860 3.482035 41 H 10.143305 8.746379 8.095665 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937491 43 H 4.000112 3.234046 2.078033 4.612350 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969160 7.608755 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989847 6.140868 7.021121 26 C 11.443649 10.009218 8.100946 7.267669 8.221876 27 C 12.702156 11.329633 9.336432 8.525508 9.416483 28 C 12.948792 11.758382 9.598525 8.809875 9.571113 29 C 11.978232 10.947595 8.687381 7.912679 8.567757 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970743 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516596 5.651035 6.785041 38 H 11.429010 9.850302 8.137401 7.309227 8.353971 39 H 13.575311 12.117792 10.211550 9.408158 10.342660 40 H 12.356513 11.480373 9.142535 8.407970 8.942003 41 H 9.923329 9.026060 6.718910 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431180 7.629161 8.223994 7.788544 6.641305 24 C 6.545372 7.634435 7.998963 7.393610 6.290133 25 C 7.850308 8.852061 9.098715 8.430216 7.405386 26 C 8.961221 10.000756 10.341812 9.743718 8.708908 27 C 10.185908 11.163516 11.414968 10.771147 9.793511 28 C 10.427608 11.304073 11.386123 10.646328 9.752008 29 C 9.496606 10.307797 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786430 12.615669 12.637389 11.876739 11.035441 32 H 4.728559 4.847663 5.040751 5.009474 4.813617 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287618 8.493305 9.166452 8.800777 7.666938 38 H 8.996804 10.104627 10.582944 10.075408 8.996786 39 H 11.060555 12.062856 12.374888 11.774182 10.784668 40 H 9.915983 10.629745 10.458088 9.580192 8.822491 41 H 7.515767 8.313485 8.233983 7.367713 6.489174 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250608 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667107 7.264844 8.713821 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010989 7.081354 9.173826 8.918118 9.959521 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049755 5.868271 7.063595 43 H 2.812448 3.524691 5.229448 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841132 11.518705 33 H 9.575729 10.926281 11.472343 10.771198 9.400292 34 H 8.948260 10.227498 10.609009 9.791405 8.449726 35 H 11.198969 12.228342 12.148258 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258722 9.408737 9.522623 8.511984 7.226623 43 H 7.750190 9.004267 9.370705 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994214 5.009017 3.572621 0.000000 35 H 13.357585 5.625501 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989748 10.101460 38 H 4.566885 12.443504 9.311927 8.855095 11.466987 39 H 2.665426 14.557948 11.648800 11.033982 13.189440 40 H 2.667060 13.165946 11.391362 10.310404 11.146969 41 H 4.582931 10.755169 8.959055 7.905245 9.018611 42 H 10.845854 4.578993 3.826620 4.525709 6.122093 43 H 10.746817 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424133 10.335899 8.854398 43 H 3.371640 6.048259 7.698145 9.818783 9.106271 41 42 43 41 H 0.000000 42 H 6.495014 0.000000 43 H 6.738162 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425890944 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073980693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000055 0.000030 -0.000017 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2330 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1721 544. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001112 -0.000000304 -0.000000538 2 9 -0.000001789 0.000002790 0.000000670 3 9 0.000001000 0.000000045 0.000000401 4 8 -0.000001655 0.000000079 -0.000000590 5 1 -0.000001707 0.000000661 -0.000000365 6 7 -0.000002424 -0.000000412 -0.000001086 7 7 -0.000000969 -0.000000610 -0.000000659 8 7 -0.000001174 -0.000000683 -0.000000744 9 7 0.000000614 -0.000000314 0.000000155 10 7 0.000003658 -0.000000758 0.000001077 11 6 -0.000001631 -0.000000397 -0.000000820 12 6 -0.000002255 -0.000000615 -0.000001274 13 6 -0.000000620 -0.000000903 -0.000000758 14 6 -0.000000651 -0.000000028 -0.000000376 15 6 -0.000000548 0.000000705 0.000000148 16 6 -0.000001225 0.000001440 0.000000256 17 6 -0.000001099 0.000002053 0.000000564 18 6 -0.000000236 0.000002160 0.000000921 19 6 0.000000467 0.000001511 0.000000858 20 6 0.000000205 0.000000632 0.000000442 21 6 -0.000000012 -0.000000134 0.000000044 22 6 -0.000000117 -0.000000181 -0.000000150 23 6 -0.000000569 -0.000000340 -0.000000391 24 6 0.000000447 -0.000000358 -0.000000107 25 6 0.000001069 -0.000000497 0.000000214 26 6 0.000000856 -0.000000596 0.000000023 27 6 0.000001507 -0.000000726 0.000000261 28 6 0.000002408 -0.000000589 0.000000690 29 6 0.000002688 -0.000000463 0.000000775 30 6 0.000002002 -0.000000390 0.000000591 31 6 0.000003143 -0.000000702 0.000000869 32 1 -0.000001614 -0.000000237 -0.000000734 33 1 -0.000002584 -0.000000657 -0.000001340 34 1 -0.000001910 0.000001456 -0.000000039 35 1 -0.000000132 0.000002704 0.000001266 36 1 0.000000720 -0.000000218 0.000000173 37 1 -0.000000906 -0.000000412 -0.000000584 38 1 0.000000137 -0.000000632 -0.000000242 39 1 0.000001331 -0.000000777 0.000000140 40 1 0.000003375 -0.000000438 0.000001106 41 1 0.000002182 -0.000000306 0.000000709 42 1 0.000000033 -0.000001138 -0.000000532 43 1 -0.000000904 -0.000001422 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003658 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000025 Search for a local minimum. Step number 169 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 1.82D-11 DEPred=-7.22D-12 R=-2.52D+00 Trust test=-2.52D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-9.19279664D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00001 -0.00001 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00007 -0.00007 -3.08829 D80 0.05443 -0.00000 0.00000 -0.00006 -0.00006 0.05436 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000042 0.000004 NO Predicted change in Energy=-9.368910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233361 5.344308 7.762077 2 9 0 -0.192807 7.364482 1.408837 3 9 0 2.988629 10.101257 4.849797 4 8 0 2.753321 5.899695 5.089463 5 1 0 1.810234 5.708267 5.017227 6 7 0 4.879505 6.223233 1.535617 7 7 0 4.822750 8.231674 2.565755 8 7 0 4.702747 7.230427 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129077 9.168659 15.927180 11 6 0 4.929746 7.575345 1.428887 12 6 0 4.726999 6.045097 2.832375 13 6 0 4.435487 7.514603 4.850571 14 6 0 2.939410 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144994 16 6 0 1.276532 7.346190 3.234063 17 6 0 0.555188 8.056931 2.292440 18 6 0 0.538572 9.448492 2.268193 19 6 0 1.343666 10.156653 3.144544 20 6 0 2.093869 9.443093 4.035545 21 6 0 2.584517 7.821476 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796174 5.502946 9.373473 24 6 0 1.660172 6.848507 9.749191 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084640 6.438176 12.147067 27 6 0 0.722354 6.908532 13.395435 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744852 9.175776 12.537584 30 6 0 1.106564 8.695422 11.294147 31 6 0 0.175593 8.770776 14.882156 32 1 0 5.055357 8.089325 0.490443 33 1 0 4.634202 5.108362 3.353481 34 1 0 1.258252 6.267554 3.202149 35 1 0 -0.146300 9.934163 1.579247 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648526 4.628800 9.985849 38 1 0 1.217816 5.374842 12.011993 39 1 0 0.573357 6.221108 14.214717 40 1 0 0.611245 10.235634 12.696382 41 1 0 1.258359 9.376610 10.470372 42 1 0 4.713461 8.545395 5.033822 43 1 0 5.020866 6.851124 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631690 8 N 5.302516 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630155 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246929 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777727 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809964 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559279 6.029033 4.879372 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853548 8.384121 7.272154 7.203740 27 C 6.038598 12.030127 9.399863 8.609980 8.533375 28 C 6.743147 12.242446 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061830 8.380999 8.349516 30 C 4.997515 10.058784 6.859167 7.001857 6.986986 31 C 8.165207 13.551521 10.503883 10.525427 10.457908 32 H 8.268944 5.376994 5.227160 5.589708 6.057395 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977876 35 H 8.059587 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189103 7.623824 5.177870 5.087101 38 H 4.369674 10.880049 8.761953 7.110181 7.027722 39 H 6.720190 12.879631 10.420691 9.387534 9.294444 40 H 7.134682 11.674703 8.199933 9.014104 8.994667 41 H 4.954286 9.394997 5.925352 6.578604 6.595309 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437968 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670153 12.093900 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034573 16 C 4.138499 3.715694 3.435968 5.579971 12.900092 17 C 4.757620 4.279874 4.388759 6.621078 13.697091 18 C 5.457350 4.463561 4.867596 6.861509 13.678158 19 C 5.528345 4.018031 4.466450 6.153796 12.905073 20 C 4.937298 3.327854 3.468024 5.039965 12.100736 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752104 24 C 8.844086 7.969743 6.992069 1.332971 6.837549 25 C 10.264089 9.270739 8.353274 2.431061 5.370234 26 C 11.271649 10.439906 9.438726 3.704821 4.818496 27 C 12.585977 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118421 10.814710 10.087302 4.204670 3.500453 30 C 10.750614 9.497891 8.738872 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119273 3.586220 5.785932 13.125072 35 H 6.247530 5.344448 5.863535 7.794848 14.368350 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685676 38 H 11.130238 10.506591 9.414460 4.059820 5.615679 39 H 13.390388 12.561769 11.559334 5.803117 3.480517 40 H 12.604764 11.152678 10.534824 4.841857 3.482036 41 H 10.143290 8.746355 8.095642 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937499 43 H 4.000112 3.234048 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484908 4.662940 4.679196 3.815961 2.384400 18 C 4.847218 5.426263 5.059106 4.341026 2.785909 19 C 4.739894 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564749 2.556191 3.607861 23 C 8.788092 7.188159 5.609758 4.707550 5.824908 24 C 8.969161 7.608760 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989855 6.140868 7.021114 26 C 11.443661 10.009235 8.100970 7.267672 8.221861 27 C 12.702167 11.329649 9.336454 8.525510 9.416468 28 C 12.948794 11.758387 9.598532 8.809875 9.571105 29 C 11.978224 10.947590 8.687373 7.912676 8.567756 30 C 10.639297 9.577753 7.348179 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429032 9.850330 8.137441 7.309234 8.353952 39 H 13.575328 12.117815 10.211582 9.408161 10.342641 40 H 12.356497 11.480360 9.142515 8.407965 8.942008 41 H 9.923310 9.026043 6.718882 5.936226 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082652 5.489165 4.282130 23 C 6.431170 7.629149 8.223984 7.788538 6.641300 24 C 6.545362 7.634422 7.998952 7.393603 6.290129 25 C 7.850296 8.852046 9.098701 8.430207 7.405380 26 C 8.961192 10.000718 10.341777 9.743695 8.708896 27 C 10.185880 11.163479 11.414933 10.771123 9.793498 28 C 10.427594 11.304055 11.386105 10.646315 9.751999 29 C 9.496608 10.307801 10.275082 9.463080 8.612547 30 C 8.174000 9.041151 9.075107 8.282961 7.363497 31 C 11.786415 12.615650 12.637370 11.876724 11.035432 32 H 4.728553 4.847655 5.040742 5.009466 4.813610 33 H 4.036842 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166441 8.800770 7.666934 38 H 8.996762 10.104573 10.582894 10.075376 8.996770 39 H 11.060517 12.062805 12.374839 11.774150 10.784651 40 H 9.915996 10.629765 10.458107 9.580203 8.822494 41 H 7.515790 8.313517 8.234014 7.367733 6.489183 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960499 3.745548 2.413854 30 C 5.092598 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632611 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010987 7.081348 9.173814 8.918105 9.959505 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049763 5.868279 7.063603 43 H 2.812450 3.524697 5.229459 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424563 13.664114 13.857841 12.841122 11.518695 33 H 9.575749 10.926299 11.472351 10.771195 9.400288 34 H 8.948229 10.227469 10.608995 9.791408 8.449732 35 H 11.198926 12.228299 12.148237 11.020637 9.873370 36 H 6.234691 7.305145 7.293880 6.206544 4.909625 37 H 2.874486 4.204789 5.250177 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258751 9.408763 9.522631 8.511972 7.226609 43 H 7.750227 9.004301 9.370717 8.570111 7.244688 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994199 5.009012 3.572628 0.000000 35 H 13.357562 5.625492 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401522 4.512157 5.828830 37 H 6.580222 10.665105 7.289208 6.989736 10.101447 38 H 4.566884 12.443522 9.311957 8.855051 11.466927 39 H 2.665426 14.557961 11.648825 11.033942 13.189381 40 H 2.667060 13.165930 11.391352 10.310418 11.146993 41 H 4.582931 10.755151 8.959040 7.905269 9.018649 42 H 10.845862 4.578994 3.826620 4.525710 6.122094 43 H 10.746830 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104117 4.788392 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424180 10.335937 8.854372 43 H 3.371640 6.048267 7.698204 9.818831 9.106245 41 42 43 41 H 0.000000 42 H 6.494976 0.000000 43 H 6.738123 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429301868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077391559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000062 -0.000034 0.000019 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1894 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001160 -0.000000188 -0.000000590 2 9 -0.000001779 0.000002786 0.000000629 3 9 0.000000868 -0.000000080 0.000000311 4 8 -0.000001515 0.000000069 -0.000000578 5 1 -0.000001758 0.000000693 -0.000000330 6 7 -0.000002485 -0.000000348 -0.000001207 7 7 -0.000000824 -0.000000580 -0.000000619 8 7 -0.000001338 -0.000000804 -0.000000960 9 7 0.000000658 -0.000000255 0.000000063 10 7 0.000003695 -0.000000765 0.000001052 11 6 -0.000001667 -0.000000378 -0.000000843 12 6 -0.000002085 -0.000000586 -0.000000988 13 6 -0.000000710 -0.000000917 -0.000000629 14 6 -0.000000760 -0.000000096 -0.000000226 15 6 -0.000000524 0.000000766 0.000000143 16 6 -0.000001278 0.000001435 0.000000149 17 6 -0.000001082 0.000002179 0.000000628 18 6 -0.000000238 0.000002087 0.000000952 19 6 0.000000459 0.000001315 0.000000873 20 6 0.000000386 0.000000860 0.000000504 21 6 0.000000058 -0.000000191 -0.000000198 22 6 -0.000000053 -0.000000249 -0.000000120 23 6 -0.000000540 -0.000000396 -0.000000397 24 6 0.000000326 -0.000000394 0.000000060 25 6 0.000001102 -0.000000423 0.000000186 26 6 0.000000854 -0.000000596 0.000000062 27 6 0.000001534 -0.000000631 0.000000270 28 6 0.000002453 -0.000000653 0.000000594 29 6 0.000002642 -0.000000495 0.000000835 30 6 0.000001990 -0.000000428 0.000000572 31 6 0.000003077 -0.000000680 0.000000919 32 1 -0.000001606 -0.000000241 -0.000000755 33 1 -0.000002616 -0.000000684 -0.000001336 34 1 -0.000001946 0.000001457 -0.000000060 35 1 -0.000000154 0.000002734 0.000001248 36 1 0.000000723 -0.000000168 0.000000204 37 1 -0.000000919 -0.000000438 -0.000000537 38 1 0.000000176 -0.000000665 -0.000000263 39 1 0.000001345 -0.000000785 0.000000154 40 1 0.000003361 -0.000000436 0.000001104 41 1 0.000002159 -0.000000294 0.000000697 42 1 0.000000030 -0.000001110 -0.000000531 43 1 -0.000000860 -0.000001427 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000028 Search for a local minimum. Step number 170 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -4.23D-11 DEPred=-9.37D-12 R= 4.51D+00 Trust test= 4.51D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.25275388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12383 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10583 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D79 -3.08829 0.00000 0.00000 0.00008 0.00008 -3.08821 D80 0.05436 0.00000 0.00000 0.00008 0.00008 0.05444 D81 0.06363 0.00000 0.00000 0.00008 0.00008 0.06371 D82 -3.07690 0.00000 0.00000 0.00008 0.00008 -3.07682 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13496 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.309612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233329 5.344307 7.762071 2 9 0 -0.192793 7.364519 1.408813 3 9 0 2.988644 10.101254 4.849803 4 8 0 2.753295 5.899694 5.089458 5 1 0 1.810205 5.708275 5.017220 6 7 0 4.879506 6.223217 1.535625 7 7 0 4.822769 8.231656 2.565767 8 7 0 4.702743 7.230410 3.465417 9 7 0 1.899189 7.717134 8.766761 10 7 0 -0.129051 9.168654 15.927191 11 6 0 4.929766 7.575329 1.428899 12 6 0 4.726987 6.045080 2.832382 13 6 0 4.435478 7.514585 4.850579 14 6 0 2.939396 7.292767 5.172214 15 6 0 2.056325 8.057336 4.144988 16 6 0 1.276532 7.346208 3.234049 17 6 0 0.555202 8.056958 2.292424 18 6 0 0.538598 9.448520 2.268181 19 6 0 1.343693 10.156670 3.144539 20 6 0 2.093884 9.443101 4.035542 21 6 0 2.584504 7.821474 6.499728 22 6 0 2.229472 7.105357 7.620682 23 6 0 1.796149 5.502946 9.373469 24 6 0 1.660160 6.848508 9.749189 25 6 0 1.279215 7.323971 11.084327 26 6 0 1.084724 6.438182 12.147089 27 6 0 0.722446 6.908537 13.395460 28 6 0 0.550630 8.280951 13.594279 29 6 0 0.744774 9.175768 12.537568 30 6 0 1.106480 8.695415 11.294129 31 6 0 0.175611 8.770772 14.882164 32 1 0 5.055392 8.089309 0.490457 33 1 0 4.634172 5.108346 3.353484 34 1 0 1.258242 6.267573 3.202133 35 1 0 -0.146264 9.934199 1.579231 36 1 0 2.592003 8.895554 6.618911 37 1 0 1.648489 4.628802 9.985845 38 1 0 1.217970 5.374855 12.012030 39 1 0 0.573519 6.221118 14.214758 40 1 0 0.611104 10.235620 12.696352 41 1 0 1.258207 9.376599 10.470337 42 1 0 4.713460 8.545375 5.033833 43 1 0 5.020847 6.851100 5.483623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094450 0.000000 3 F 5.628530 5.426940 0.000000 4 O 2.778791 4.936831 4.214965 0.000000 5 H 2.801021 4.446993 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669826 7 N 6.484101 5.219802 3.475088 4.011208 4.631697 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657684 4.713120 4.189885 4.254702 10 N 9.320711 14.630184 11.545488 11.681202 11.608722 11 C 7.235835 5.126934 4.674488 4.576513 5.108189 12 C 5.568775 5.288828 4.852254 3.001832 3.659859 13 C 4.246923 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524948 3.609042 2.354482 2.456260 2.517827 16 C 5.042426 2.343233 3.623847 2.777728 2.479381 17 C 6.331795 1.348976 4.079336 4.160385 3.809968 18 C 7.063959 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843058 2.389684 2.694991 22 C 1.766720 6.672470 4.150845 2.852210 2.984231 23 C 1.677169 8.417666 6.559729 4.407526 4.361109 24 C 2.557299 8.559298 6.029031 4.879373 4.869721 25 C 3.983313 9.786932 7.035960 6.335608 6.300969 26 C 4.663071 10.853604 8.384115 7.272155 7.203757 27 C 6.038596 12.030182 9.399859 8.609981 8.533390 28 C 6.743145 12.242472 9.258687 9.102423 9.042740 29 C 6.300893 11.314100 8.061836 8.380999 8.349508 30 C 4.997514 10.058771 6.859173 7.001856 6.986975 31 C 8.165206 13.551549 10.503885 10.525428 10.457912 32 H 8.268945 5.377002 5.227167 5.589712 6.057404 33 H 5.025472 5.672006 5.465882 2.679092 3.332074 34 H 4.753552 2.554367 4.517325 2.435675 1.977882 35 H 8.059596 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177333 3.367554 3.651763 37 H 2.408143 9.189121 7.623823 5.177873 5.087106 38 H 4.369672 10.880130 8.761942 7.110181 7.027751 39 H 6.720188 12.879707 10.420685 9.387536 9.294467 40 H 7.134681 11.674674 8.199944 9.014103 8.994652 41 H 4.954285 9.394950 5.925364 6.578603 6.595286 42 H 4.882742 6.213414 2.330154 3.293170 4.059347 43 H 3.902821 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520258 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311249 13 C 3.585207 2.425809 1.439048 4.670146 12.093892 14 C 4.258255 3.349951 2.454880 3.766017 11.340365 15 C 4.259474 3.190226 2.854673 4.636940 12.034584 16 C 4.138499 3.715699 3.435966 5.579981 12.900110 17 C 4.757621 4.279880 4.388758 6.621089 13.697115 18 C 5.457353 4.463568 4.867597 6.861519 13.678182 19 C 5.528348 4.018038 4.466451 6.153803 12.905090 20 C 4.937300 3.327860 3.468025 5.039970 12.100747 21 C 5.697699 4.544682 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453264 7.934173 6.807165 2.298117 7.752102 24 C 8.844083 7.969740 6.992063 1.332971 6.837549 25 C 10.264085 9.270735 8.353268 2.431061 5.370234 26 C 11.271634 10.439888 9.438703 3.704820 4.818496 27 C 12.585964 11.655280 10.702902 4.843904 3.498978 28 C 12.976308 11.827159 10.997160 5.043951 2.586979 29 C 12.118428 10.814722 10.087312 4.204673 3.500453 30 C 10.750622 9.497904 8.738883 2.823652 4.818274 31 C 14.378691 13.174990 12.377793 6.440422 1.158970 32 H 2.146068 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602232 14.045373 34 H 3.986573 4.119277 3.586218 5.785942 13.125089 35 H 6.247532 5.344455 5.863536 7.794860 14.368379 36 H 6.181735 4.673870 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655900 3.329687 7.685669 38 H 11.130212 10.506559 9.414421 4.059816 5.615681 39 H 13.390367 12.561743 11.559303 5.803115 3.480518 40 H 12.604779 11.152701 10.534845 4.841861 3.482035 41 H 10.143308 8.746384 8.095669 2.463098 5.634269 42 H 4.202076 2.490324 2.046747 4.747721 11.937490 43 H 4.000113 3.234046 2.078033 4.612348 11.872684 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197970 1.546258 0.000000 15 C 3.983232 3.592290 2.540238 1.555498 0.000000 16 C 4.081321 3.709435 3.552529 2.554301 1.394127 17 C 4.484914 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739901 5.333787 4.410251 3.854825 2.432271 20 C 4.280817 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771310 5.503597 3.564744 2.556191 3.607866 23 C 8.788090 7.188153 5.609750 4.707550 5.824914 24 C 8.969159 7.608754 5.669429 4.773103 5.746763 25 C 10.325550 9.034229 6.989846 6.140868 7.021122 26 C 11.443646 10.009214 8.100941 7.267669 8.221879 27 C 12.702154 11.329630 9.336428 8.525508 9.416486 28 C 12.948792 11.758381 9.598524 8.809875 9.571115 29 C 11.978234 10.947596 8.687383 7.912680 8.567757 30 C 10.639308 9.577761 7.348192 6.542542 7.240136 31 C 14.318569 13.165929 10.970742 10.203242 10.923966 32 H 1.077326 3.125913 4.441313 5.199112 4.727687 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599371 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516595 5.651035 6.785042 38 H 11.429006 9.850297 8.137394 7.309226 8.353975 39 H 13.575307 12.117788 10.211545 9.408157 10.342664 40 H 12.356516 11.480375 9.142539 8.407971 8.942002 41 H 9.923332 9.026063 6.718916 5.936233 6.510568 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272007 2.990417 22 C 4.495403 5.665603 6.082659 5.489169 4.282132 23 C 6.431182 7.629164 8.223996 7.788546 6.641305 24 C 6.545374 7.634437 7.998966 7.393612 6.290134 25 C 7.850310 8.852064 9.098717 8.430218 7.405387 26 C 8.961227 10.000763 10.341819 9.743722 8.708911 27 C 10.185914 11.163523 11.414975 10.771151 9.793514 28 C 10.427610 11.304076 11.386126 10.646330 9.752009 29 C 9.496606 10.307796 10.275077 9.463079 8.612549 30 C 8.173993 9.041141 9.075098 8.282955 7.363496 31 C 11.786433 12.615672 12.637392 11.876741 11.035443 32 H 4.728560 4.847664 5.040753 5.009476 4.813618 33 H 4.036835 5.143750 6.065371 6.029634 5.070342 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287620 8.493307 9.166454 8.800778 7.666939 38 H 8.996811 10.104637 10.582953 10.075414 8.996789 39 H 11.060562 12.062865 12.374896 11.774188 10.784671 40 H 9.915980 10.629742 10.458085 9.580190 8.822491 41 H 7.515763 8.313479 8.233977 7.367709 6.489173 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632607 5.289575 6.667106 7.264843 8.713819 34 H 3.879138 4.600950 6.241746 6.585056 7.952697 35 H 6.010989 7.081356 9.173828 8.918120 9.959524 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183755 4.827185 2.704200 2.736354 2.159499 39 H 8.131844 6.856085 5.044668 4.638504 3.393213 40 H 6.936898 6.179004 5.902887 4.610728 3.394510 41 H 4.465783 3.771264 4.061734 2.659486 2.142594 42 H 2.684276 3.864665 6.049754 5.868269 7.063593 43 H 2.812448 3.524690 5.229446 5.430403 6.752133 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424552 13.664104 13.857842 12.841133 11.518706 33 H 9.575725 10.926278 11.472342 10.771199 9.400293 34 H 8.948265 10.227503 10.609011 9.791404 8.449725 35 H 11.198977 12.228350 12.148262 11.020631 9.873357 36 H 6.234686 7.305141 7.293881 6.206551 4.909633 37 H 2.874485 4.204785 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864546 3.385280 2.139483 1.079659 42 H 8.258716 9.408732 9.522622 8.511986 7.226626 43 H 7.750183 9.004261 9.370702 8.570124 7.244705 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891958 4.154575 0.000000 34 H 11.994217 5.009018 3.572620 0.000000 35 H 13.357589 5.625503 7.020641 4.248600 0.000000 36 H 8.610219 6.654042 5.401519 4.512159 5.828831 37 H 6.580215 10.665106 7.289202 6.989750 10.101462 38 H 4.566885 12.443501 9.311921 8.855103 11.466998 39 H 2.665426 14.557945 11.648795 11.033989 13.189451 40 H 2.667060 13.165949 11.391364 10.310401 11.146965 41 H 4.582931 10.755173 8.959058 7.905241 9.018604 42 H 10.845852 4.578993 3.826621 4.525708 6.122093 43 H 10.746815 5.144517 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585516 2.201674 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531081 6.313432 4.946071 4.292225 0.000000 41 H 4.104132 4.788385 4.288635 4.944345 2.472205 42 H 2.671269 7.018263 8.424125 10.335893 8.854403 43 H 3.371640 6.048257 7.698134 9.818774 9.106276 41 42 43 41 H 0.000000 42 H 6.495020 0.000000 43 H 6.738169 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425268527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073358287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000074 0.000041 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2465. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2769 97. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2465. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2897 1246. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001098 -0.000000319 -0.000000563 2 9 -0.000001792 0.000002792 0.000000676 3 9 0.000000978 0.000000026 0.000000377 4 8 -0.000001681 0.000000078 -0.000000594 5 1 -0.000001693 0.000000662 -0.000000369 6 7 -0.000002413 -0.000000429 -0.000001072 7 7 -0.000000991 -0.000000610 -0.000000668 8 7 -0.000001148 -0.000000665 -0.000000711 9 7 0.000000612 -0.000000308 0.000000155 10 7 0.000003646 -0.000000746 0.000001110 11 6 -0.000001625 -0.000000392 -0.000000814 12 6 -0.000002285 -0.000000624 -0.000001312 13 6 -0.000000606 -0.000000898 -0.000000772 14 6 -0.000000627 -0.000000047 -0.000000393 15 6 -0.000000564 0.000000769 0.000000133 16 6 -0.000001232 0.000001434 0.000000259 17 6 -0.000001098 0.000002028 0.000000557 18 6 -0.000000218 0.000002206 0.000000929 19 6 0.000000499 0.000001427 0.000000897 20 6 0.000000195 0.000000673 0.000000440 21 6 -0.000000021 -0.000000118 0.000000081 22 6 -0.000000125 -0.000000172 -0.000000163 23 6 -0.000000580 -0.000000335 -0.000000370 24 6 0.000000463 -0.000000359 -0.000000111 25 6 0.000001065 -0.000000506 0.000000215 26 6 0.000000856 -0.000000598 0.000000040 27 6 0.000001501 -0.000000682 0.000000275 28 6 0.000002392 -0.000000562 0.000000731 29 6 0.000002679 -0.000000495 0.000000811 30 6 0.000001990 -0.000000369 0.000000613 31 6 0.000003187 -0.000000750 0.000000744 32 1 -0.000001615 -0.000000237 -0.000000730 33 1 -0.000002580 -0.000000652 -0.000001342 34 1 -0.000001904 0.000001447 -0.000000034 35 1 -0.000000136 0.000002701 0.000001262 36 1 0.000000720 -0.000000223 0.000000167 37 1 -0.000000906 -0.000000421 -0.000000582 38 1 0.000000138 -0.000000635 -0.000000241 39 1 0.000001337 -0.000000776 0.000000128 40 1 0.000003376 -0.000000449 0.000001097 41 1 0.000002182 -0.000000306 0.000000702 42 1 0.000000032 -0.000001140 -0.000000533 43 1 -0.000000913 -0.000001420 -0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003646 RMS 0.000001156 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 0.000000027 Search for a local minimum. Step number 171 out of a maximum of 236 All quantities 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= 2.00D-11 DEPred=-1.31D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-8.93452700D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08064 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11254 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12383 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10583 0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02626 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08821 -0.00000 0.00000 -0.00006 -0.00006 -3.08827 D80 0.05444 -0.00000 0.00000 -0.00005 -0.00005 0.05439 D81 0.06371 -0.00000 0.00000 -0.00006 -0.00006 0.06366 D82 -3.07682 -0.00000 0.00000 -0.00005 -0.00005 -3.07687 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13496 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.745639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233353 5.344308 7.762076 2 9 0 -0.192803 7.364493 1.408831 3 9 0 2.988634 10.101256 4.849799 4 8 0 2.753314 5.899695 5.089462 5 1 0 1.810226 5.708269 5.017225 6 7 0 4.879504 6.223228 1.535619 7 7 0 4.822755 8.231668 2.565758 8 7 0 4.702746 7.230422 3.465411 9 7 0 1.899197 7.717134 8.766762 10 7 0 -0.129071 9.168658 15.927183 11 6 0 4.929750 7.575340 1.428890 12 6 0 4.726995 6.045092 2.832376 13 6 0 4.435485 7.514597 4.850573 14 6 0 2.939406 7.292769 5.172215 15 6 0 2.056324 8.057331 4.144993 16 6 0 1.276532 7.346196 3.234059 17 6 0 0.555192 8.056939 2.292436 18 6 0 0.538580 9.448501 2.268190 19 6 0 1.343675 10.156658 3.144543 20 6 0 2.093874 9.443096 4.035544 21 6 0 2.584514 7.821475 6.499730 22 6 0 2.229486 7.105357 7.620684 23 6 0 1.796168 5.502946 9.373472 24 6 0 1.660169 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084665 6.438178 12.147074 27 6 0 0.722381 6.908533 13.395442 28 6 0 0.550622 8.280953 13.594275 29 6 0 0.744828 9.175773 12.537579 30 6 0 1.106539 8.695420 11.294141 31 6 0 0.175597 8.770775 14.882158 32 1 0 5.055365 8.089320 0.490447 33 1 0 4.634193 5.108357 3.353481 34 1 0 1.258249 6.267560 3.202146 35 1 0 -0.146289 9.934174 1.579243 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648516 4.628800 9.985848 38 1 0 1.217862 5.374846 12.012005 39 1 0 0.573405 6.221111 14.214729 40 1 0 0.611202 10.235630 12.696372 41 1 0 1.258313 9.376607 10.470361 42 1 0 4.713461 8.545389 5.033825 43 1 0 5.020861 6.851117 5.483615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094442 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440430 4.153933 4.669822 7 N 6.484102 5.219798 3.475083 4.011206 4.631692 8 N 5.302514 5.311675 3.618895 2.865076 3.618252 9 N 2.598337 7.657674 4.713121 4.189885 4.254700 10 N 9.320712 14.630161 11.545487 11.681201 11.608718 11 C 7.235835 5.126930 4.674484 4.576511 5.108183 12 C 5.568778 5.288829 4.852253 3.001832 3.659858 13 C 4.246927 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524945 3.609041 2.354482 2.456260 2.517826 16 C 5.042420 2.343233 3.623847 2.777727 2.479378 17 C 6.331789 1.348976 4.079336 4.160384 3.809965 18 C 7.063953 2.369917 3.618503 5.045656 4.812859 19 C 6.728436 3.629001 2.369992 4.887896 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766721 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417653 6.559730 4.407526 4.361106 24 C 2.557299 8.559284 6.029032 4.879373 4.869718 25 C 3.983313 9.786915 7.035962 6.335607 6.300966 26 C 4.663072 10.853563 8.384120 7.272155 7.203745 27 C 6.038597 12.030142 9.399862 8.609980 8.533379 28 C 6.743146 12.242452 9.258686 9.102422 9.042737 29 C 6.300894 11.314102 8.061832 8.380999 8.349513 30 C 4.997514 10.058778 6.859170 7.001856 6.986982 31 C 8.165207 13.551527 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227162 5.589708 6.057397 33 H 5.025476 5.672011 5.465883 2.679095 3.332076 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059590 2.575745 4.533453 6.083285 5.788432 36 H 3.747909 6.102808 2.177335 3.367554 3.651763 37 H 2.408142 9.189107 7.623824 5.177871 5.087103 38 H 4.369674 10.880072 8.761951 7.110181 7.027731 39 H 6.720190 12.879652 10.420690 9.387535 9.294451 40 H 7.134682 11.674692 8.199936 9.014103 8.994662 41 H 4.954286 9.394981 5.925356 6.578603 6.595301 42 H 4.882746 6.213415 2.330154 3.293170 4.059347 43 H 3.902827 6.636996 3.885238 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311254 13 C 3.585207 2.425809 1.439048 4.670151 12.093898 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636936 12.034576 16 C 4.138498 3.715695 3.435967 5.579973 12.900096 17 C 4.757620 4.279875 4.388759 6.621081 13.697097 18 C 5.457350 4.463562 4.867596 6.861512 13.678164 19 C 5.528345 4.018031 4.466450 6.153798 12.905077 20 C 4.937298 3.327855 3.468024 5.039967 12.100739 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837246 1.340468 8.877946 23 C 8.453267 7.934175 6.807170 2.298117 7.752104 24 C 8.844085 7.969742 6.992068 1.332971 6.837549 25 C 10.264088 9.270738 8.353273 2.431061 5.370234 26 C 11.271645 10.439901 9.438720 3.704821 4.818496 27 C 12.585973 11.655292 10.702918 4.843905 3.498977 28 C 12.976311 11.827162 10.997165 5.043950 2.586979 29 C 12.118423 10.814714 10.087306 4.204671 3.500453 30 C 10.750617 9.497895 8.738875 2.823650 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602236 14.045380 34 H 3.986574 4.119273 3.586220 5.785934 13.125075 35 H 6.247529 5.344449 5.863535 7.794851 14.368357 36 H 6.181734 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655904 3.329687 7.685674 38 H 11.130230 10.506582 9.414449 4.059819 5.615680 39 H 13.390382 12.561762 11.559326 5.803116 3.480517 40 H 12.604768 11.152685 10.534830 4.841858 3.482036 41 H 10.143295 8.746364 8.095650 2.463094 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000113 3.234047 2.078033 4.612356 11.872696 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592290 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662939 4.679196 3.815961 2.384400 18 C 4.847219 5.426262 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410251 3.854825 2.432271 20 C 4.280812 4.464008 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503599 3.564748 2.556191 3.607862 23 C 8.788091 7.188158 5.609756 4.707550 5.824909 24 C 8.969160 7.608759 5.669436 4.773104 5.746758 25 C 10.325552 9.034233 6.989853 6.140868 7.021116 26 C 11.443657 10.009229 8.100963 7.267671 8.221866 27 C 12.702164 11.329644 9.336447 8.525509 9.416473 28 C 12.948793 11.758386 9.598531 8.809875 9.571107 29 C 11.978227 10.947592 8.687376 7.912677 8.567756 30 C 10.639300 9.577756 7.348183 6.542539 7.240137 31 C 14.318570 13.165933 10.970748 10.203241 10.923958 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996041 34 H 4.281898 3.495486 3.790415 2.785411 2.174664 35 H 5.599364 6.359575 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903873 2.186902 2.666431 37 H 9.626532 7.915496 6.516600 5.651035 6.785037 38 H 11.429024 9.850321 8.137428 7.309232 8.353959 39 H 13.575322 12.117807 10.211571 9.408160 10.342647 40 H 12.356502 11.480365 9.142523 8.407967 8.942005 41 H 9.923316 9.026049 6.718892 5.936228 6.510576 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272007 2.990417 22 C 4.495398 5.665597 6.082654 5.489166 4.282130 23 C 6.431173 7.629153 8.223987 7.788540 6.641302 24 C 6.545365 7.634426 7.998956 7.393605 6.290130 25 C 7.850299 8.852050 9.098705 8.430210 7.405382 26 C 8.961201 10.000730 10.341789 9.743703 8.708900 27 C 10.185889 11.163491 11.414945 10.771131 9.793503 28 C 10.427597 11.304060 11.386111 10.646319 9.752002 29 C 9.496606 10.307798 10.275080 9.463079 8.612547 30 C 8.173997 9.041147 9.075104 8.282959 7.363497 31 C 11.786419 12.615655 12.637375 11.876729 11.035435 32 H 4.728555 4.847656 5.040743 5.009467 4.813612 33 H 4.036840 5.143754 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287610 8.493296 9.166445 8.800773 7.666936 38 H 8.996776 10.104591 10.582911 10.075388 8.996776 39 H 11.060529 12.062822 12.374856 11.774161 10.784657 40 H 9.915990 10.629756 10.458099 9.580198 8.822492 41 H 7.515781 8.313505 8.234003 7.367726 6.489180 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716349 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455555 5.537751 4.960499 3.745548 2.413854 30 C 5.092600 4.157355 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211264 32 H 6.502948 7.732662 9.809172 9.939381 11.272770 33 H 4.632610 5.289579 6.667112 7.264849 8.713826 34 H 3.879135 4.600944 6.241736 6.585046 7.952686 35 H 6.010987 7.081350 9.173818 8.918109 9.959510 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933765 38 H 6.183761 4.827188 2.704200 2.736356 2.159499 39 H 8.131847 6.856087 5.044668 4.638504 3.393213 40 H 6.936893 6.179001 5.902889 4.610728 3.394510 41 H 4.465776 3.771261 4.061736 2.659486 2.142594 42 H 2.684277 3.864669 6.049761 5.868277 7.063601 43 H 2.812450 3.524696 5.229455 5.430413 6.752144 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424560 13.664111 13.857841 12.841125 11.518698 33 H 9.575742 10.926294 11.472348 10.771197 9.400290 34 H 8.948239 10.227477 10.608998 9.791405 8.449728 35 H 11.198941 12.228314 12.148244 11.020634 9.873365 36 H 6.234690 7.305144 7.293880 6.206546 4.909628 37 H 2.874486 4.204788 5.250175 5.291781 4.306131 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258741 9.408755 9.522629 8.511977 7.226615 43 H 7.750215 9.004290 9.370714 8.570116 7.244694 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891965 4.154575 0.000000 34 H 11.994203 5.009013 3.572626 0.000000 35 H 13.357569 5.625493 7.020644 4.248599 0.000000 36 H 8.610217 6.654039 5.401521 4.512157 5.828830 37 H 6.580220 10.665105 7.289207 6.989739 10.101452 38 H 4.566884 12.443516 9.311947 8.855065 11.466948 39 H 2.665426 14.557957 11.648817 11.033955 13.189401 40 H 2.667060 13.165935 11.391356 10.310411 11.146983 41 H 4.582931 10.755157 8.959046 7.905259 9.018635 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746826 5.144519 2.779243 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585524 2.201672 0.000000 39 H 8.302039 4.644863 2.446116 0.000000 40 H 6.531073 6.313438 4.946070 4.292225 0.000000 41 H 4.104121 4.788390 4.288635 4.944345 2.472205 42 H 2.671270 7.018268 8.424165 10.335925 8.854382 43 H 3.371640 6.048265 7.698185 9.818815 9.106255 41 42 43 41 H 0.000000 42 H 6.494990 0.000000 43 H 6.738138 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428631512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076721208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000052 -0.000029 0.000016 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2292 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2713 1645. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001153 -0.000000198 -0.000000581 2 9 -0.000001780 0.000002786 0.000000635 3 9 0.000000927 -0.000000034 0.000000360 4 8 -0.000001517 0.000000079 -0.000000574 5 1 -0.000001762 0.000000683 -0.000000334 6 7 -0.000002482 -0.000000349 -0.000001195 7 7 -0.000000840 -0.000000593 -0.000000616 8 7 -0.000001320 -0.000000789 -0.000000944 9 7 0.000000656 -0.000000234 0.000000062 10 7 0.000003690 -0.000000764 0.000001055 11 6 -0.000001663 -0.000000385 -0.000000844 12 6 -0.000002098 -0.000000579 -0.000001016 13 6 -0.000000706 -0.000000924 -0.000000649 14 6 -0.000000747 -0.000000062 -0.000000270 15 6 -0.000000531 0.000000712 0.000000148 16 6 -0.000001257 0.000001435 0.000000176 17 6 -0.000001074 0.000002208 0.000000622 18 6 -0.000000217 0.000002133 0.000000979 19 6 0.000000420 0.000001266 0.000000826 20 6 0.000000308 0.000000833 0.000000447 21 6 0.000000057 -0.000000179 -0.000000192 22 6 -0.000000066 -0.000000265 -0.000000104 23 6 -0.000000544 -0.000000409 -0.000000400 24 6 0.000000335 -0.000000400 0.000000042 25 6 0.000001100 -0.000000426 0.000000193 26 6 0.000000848 -0.000000615 0.000000075 27 6 0.000001522 -0.000000616 0.000000275 28 6 0.000002439 -0.000000641 0.000000637 29 6 0.000002647 -0.000000503 0.000000849 30 6 0.000001997 -0.000000401 0.000000568 31 6 0.000003095 -0.000000695 0.000000879 32 1 -0.000001607 -0.000000239 -0.000000754 33 1 -0.000002611 -0.000000683 -0.000001336 34 1 -0.000001943 0.000001466 -0.000000059 35 1 -0.000000142 0.000002718 0.000001262 36 1 0.000000722 -0.000000167 0.000000204 37 1 -0.000000917 -0.000000441 -0.000000535 38 1 0.000000170 -0.000000665 -0.000000268 39 1 0.000001343 -0.000000787 0.000000145 40 1 0.000003366 -0.000000435 0.000001099 41 1 0.000002165 -0.000000298 0.000000697 42 1 0.000000031 -0.000001114 -0.000000528 43 1 -0.000000861 -0.000001428 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000023 Search for a local minimum. Step number 172 out of a maximum of 236 All quantities 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= -5.91D-12 DEPred=-6.75D-12 R= 8.76D-01 Trust test= 8.76D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-5.34270675D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 0.00000 0.00000 3.03192 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 -0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 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0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08827 0.00000 0.00000 0.00004 0.00004 -3.08823 D80 0.05439 0.00000 0.00000 0.00004 0.00004 0.05442 D81 0.06366 0.00000 0.00000 0.00004 0.00004 0.06370 D82 -3.07687 0.00000 0.00000 0.00004 0.00004 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.529953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233336 5.344307 7.762073 2 9 0 -0.192796 7.364512 1.408818 3 9 0 2.988642 10.101255 4.849802 4 8 0 2.753300 5.899694 5.089459 5 1 0 1.810211 5.708273 5.017222 6 7 0 4.879505 6.223221 1.535623 7 7 0 4.822765 8.231660 2.565764 8 7 0 4.702744 7.230413 3.465415 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129057 9.168656 15.927189 11 6 0 4.929761 7.575332 1.428896 12 6 0 4.726989 6.045084 2.832380 13 6 0 4.435480 7.514589 4.850577 14 6 0 2.939400 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056953 2.292428 18 6 0 0.538593 9.448514 2.268184 19 6 0 1.343688 10.156666 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229476 7.105356 7.620682 23 6 0 1.796154 5.502946 9.373470 24 6 0 1.660163 6.848507 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084707 6.438181 12.147085 27 6 0 0.722427 6.908536 13.395455 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744789 9.175769 12.537571 30 6 0 1.106496 8.695417 11.294132 31 6 0 0.175607 8.770773 14.882162 32 1 0 5.055384 8.089312 0.490454 33 1 0 4.634178 5.108349 3.353483 34 1 0 1.258244 6.267569 3.202137 35 1 0 -0.146272 9.934192 1.579236 36 1 0 2.592005 8.895554 6.618912 37 1 0 1.648496 4.628801 9.985846 38 1 0 1.217940 5.374853 12.012023 39 1 0 0.573487 6.221116 14.214750 40 1 0 0.611131 10.235622 12.696357 41 1 0 1.258237 9.376601 10.470344 42 1 0 4.713461 8.545378 5.033830 43 1 0 5.020852 6.851105 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440431 4.153934 4.669825 7 N 6.484102 5.219801 3.475086 4.011208 4.631695 8 N 5.302513 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630177 11.545488 11.681202 11.608720 11 C 7.235835 5.126933 4.674487 4.576513 5.108188 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809968 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629000 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559293 6.029031 4.879373 4.869720 25 C 3.983313 9.786926 7.035961 6.335608 6.300968 26 C 4.663071 10.853592 8.384117 7.272155 7.203754 27 C 6.038597 12.030170 9.399860 8.609981 8.533387 28 C 6.743145 12.242466 9.258687 9.102423 9.042739 29 C 6.300893 11.314099 8.061835 8.380999 8.349509 30 C 4.997514 10.058772 6.859172 7.001856 6.986977 31 C 8.165206 13.551542 10.503885 10.525428 10.457911 32 H 8.268945 5.377000 5.227165 5.589711 6.057402 33 H 5.025474 5.672008 5.465882 2.679093 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623824 5.177872 5.087105 38 H 4.369673 10.880113 8.761945 7.110181 7.027745 39 H 6.720189 12.879691 10.420686 9.387536 9.294462 40 H 7.134681 11.674678 8.199942 9.014103 8.994654 41 H 4.954285 9.394958 5.925362 6.578603 6.595290 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940323 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034581 16 C 4.138499 3.715698 3.435967 5.579978 12.900105 17 C 4.757621 4.279878 4.388759 6.621086 13.697109 18 C 5.457352 4.463566 4.867596 6.861517 13.678176 19 C 5.528346 4.018036 4.466450 6.153801 12.905086 20 C 4.937299 3.327859 3.468024 5.039969 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837245 1.340469 8.877946 23 C 8.453266 7.934174 6.807167 2.298117 7.752102 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264087 9.270736 8.353270 2.431061 5.370234 26 C 11.271638 10.439892 9.438708 3.704820 4.818496 27 C 12.585967 11.655283 10.702907 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500452 30 C 10.750621 9.497902 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986573 4.119276 3.586219 5.785939 13.125085 35 H 6.247531 5.344453 5.863536 7.794857 14.368371 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685670 38 H 11.130218 10.506566 9.414429 4.059817 5.615680 39 H 13.390372 12.561749 11.559310 5.803115 3.480517 40 H 12.604776 11.152697 10.534841 4.841860 3.482035 41 H 10.143305 8.746378 8.095664 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464008 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771310 5.503598 3.564745 2.556191 3.607865 23 C 8.788091 7.188155 5.609752 4.707550 5.824913 24 C 8.969160 7.608756 5.669432 4.773104 5.746761 25 C 10.325551 9.034231 6.989848 6.140868 7.021120 26 C 11.443650 10.009219 8.100948 7.267670 8.221875 27 C 12.702157 11.329635 9.336434 8.525508 9.416482 28 C 12.948793 11.758383 9.598526 8.809875 9.571112 29 C 11.978232 10.947595 8.687382 7.912679 8.567756 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309342 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516597 5.651035 6.785040 38 H 11.429012 9.850304 8.137404 7.309228 8.353970 39 H 13.575312 12.117794 10.211553 9.408158 10.342659 40 H 12.356512 11.480373 9.142535 8.407970 8.942003 41 H 9.923328 9.026059 6.718910 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812688 2.399293 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365962 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495402 5.665601 6.082657 5.489168 4.282132 23 C 6.431179 7.629160 8.223993 7.788544 6.641304 24 C 6.545371 7.634434 7.998962 7.393609 6.290133 25 C 7.850306 8.852059 9.098713 8.430215 7.405386 26 C 8.961219 10.000753 10.341810 9.743716 8.708908 27 C 10.185906 11.163514 11.414966 10.771145 9.793510 28 C 10.427606 11.304071 11.386121 10.646326 9.752007 29 C 9.496605 10.307796 10.275077 9.463079 8.612548 30 C 8.173994 9.041142 9.075099 8.282956 7.363496 31 C 11.786429 12.615667 12.637387 11.876737 11.035440 32 H 4.728558 4.847662 5.040750 5.009473 4.813616 33 H 4.036837 5.143751 6.065371 6.029634 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842633 3.901276 2.687327 37 H 7.287617 8.493304 9.166451 8.800776 7.666938 38 H 8.996801 10.104624 10.582941 10.075406 8.996785 39 H 11.060553 12.062852 12.374884 11.774180 10.784667 40 H 9.915982 10.629745 10.458088 9.580192 8.822491 41 H 7.515767 8.313486 8.233983 7.367713 6.489174 42 H 4.060751 5.004497 5.088613 4.185814 2.943583 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289577 6.667108 7.264845 8.713822 34 H 3.879137 4.600948 6.241743 6.585053 7.952694 35 H 6.010988 7.081354 9.173825 8.918116 9.959520 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868272 7.063596 43 H 2.812449 3.524692 5.229449 5.430407 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857842 12.841131 11.518704 33 H 9.575731 10.926283 11.472344 10.771199 9.400293 34 H 8.948258 10.227496 10.609007 9.791404 8.449725 35 H 11.198966 12.228339 12.148256 11.020631 9.873359 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258724 9.408739 9.522624 8.511984 7.226623 43 H 7.750193 9.004270 9.370706 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994212 5.009016 3.572622 0.000000 35 H 13.357582 5.625500 7.020642 4.248599 0.000000 36 H 8.610218 6.654041 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289204 6.989747 10.101458 38 H 4.566884 12.443506 9.311929 8.855092 11.466983 39 H 2.665426 14.557949 11.648802 11.033980 13.189436 40 H 2.667060 13.165945 11.391363 10.310404 11.146969 41 H 4.582931 10.755168 8.959055 7.905246 9.018612 42 H 10.845855 4.578993 3.826620 4.525709 6.122094 43 H 10.746819 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313434 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424137 10.335902 8.854397 43 H 3.371640 6.048260 7.698149 9.818786 9.106271 41 42 43 41 H 0.000000 42 H 6.495012 0.000000 43 H 6.738161 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426155696 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074245439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000038 0.000021 -0.000011 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3165 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2674 236. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001123 -0.000000277 -0.000000537 2 9 -0.000001790 0.000002784 0.000000657 3 9 0.000000993 0.000000038 0.000000406 4 8 -0.000001643 0.000000079 -0.000000595 5 1 -0.000001709 0.000000666 -0.000000361 6 7 -0.000002433 -0.000000405 -0.000001102 7 7 -0.000000947 -0.000000600 -0.000000650 8 7 -0.000001203 -0.000000700 -0.000000785 9 7 0.000000617 -0.000000320 0.000000148 10 7 0.000003663 -0.000000759 0.000001074 11 6 -0.000001637 -0.000000394 -0.000000819 12 6 -0.000002228 -0.000000613 -0.000001227 13 6 -0.000000631 -0.000000898 -0.000000735 14 6 -0.000000680 -0.000000040 -0.000000339 15 6 -0.000000529 0.000000698 0.000000160 16 6 -0.000001233 0.000001443 0.000000238 17 6 -0.000001098 0.000002051 0.000000581 18 6 -0.000000257 0.000002123 0.000000902 19 6 0.000000478 0.000001564 0.000000874 20 6 0.000000232 0.000000623 0.000000444 21 6 -0.000000006 -0.000000149 0.000000020 22 6 -0.000000100 -0.000000186 -0.000000161 23 6 -0.000000556 -0.000000348 -0.000000403 24 6 0.000000436 -0.000000352 -0.000000091 25 6 0.000001071 -0.000000487 0.000000208 26 6 0.000000855 -0.000000598 0.000000025 27 6 0.000001512 -0.000000717 0.000000257 28 6 0.000002415 -0.000000600 0.000000674 29 6 0.000002685 -0.000000467 0.000000778 30 6 0.000002002 -0.000000400 0.000000587 31 6 0.000003132 -0.000000696 0.000000884 32 1 -0.000001614 -0.000000237 -0.000000737 33 1 -0.000002589 -0.000000661 -0.000001341 34 1 -0.000001916 0.000001456 -0.000000039 35 1 -0.000000141 0.000002713 0.000001258 36 1 0.000000721 -0.000000219 0.000000178 37 1 -0.000000908 -0.000000407 -0.000000583 38 1 0.000000141 -0.000000631 -0.000000243 39 1 0.000001332 -0.000000780 0.000000143 40 1 0.000003374 -0.000000436 0.000001106 41 1 0.000002180 -0.000000304 0.000000709 42 1 0.000000032 -0.000001136 -0.000000534 43 1 -0.000000899 -0.000001421 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003663 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000022 Search for a local minimum. Step number 173 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 3.09D-11 DEPred=-3.53D-12 R=-8.76D+00 Trust test=-8.76D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.59258059D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00005 -0.00005 -3.08828 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06370 -0.00000 0.00000 -0.00006 -0.00006 0.06364 D82 -3.07683 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.428734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192806 7.364486 1.408835 3 9 0 2.988631 10.101257 4.849798 4 8 0 2.753319 5.899695 5.089463 5 1 0 1.810231 5.708268 5.017227 6 7 0 4.879505 6.223231 1.535618 7 7 0 4.822752 8.231672 2.565756 8 7 0 4.702746 7.230426 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129075 9.168659 15.927181 11 6 0 4.929748 7.575344 1.428888 12 6 0 4.726998 6.045095 2.832375 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939409 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234062 17 6 0 0.555189 8.056934 2.292439 18 6 0 0.538574 9.448495 2.268192 19 6 0 1.343669 10.156655 3.144544 20 6 0 2.093871 9.443094 4.035544 21 6 0 2.584516 7.821475 6.499730 22 6 0 2.229489 7.105357 7.620685 23 6 0 1.796172 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084648 6.438177 12.147069 27 6 0 0.722363 6.908532 13.395438 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744844 9.175775 12.537582 30 6 0 1.106556 8.695422 11.294145 31 6 0 0.175595 8.770776 14.882157 32 1 0 5.055360 8.089323 0.490444 33 1 0 4.634199 5.108360 3.353481 34 1 0 1.258251 6.267556 3.202148 35 1 0 -0.146296 9.934167 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217832 5.374844 12.011997 39 1 0 0.573374 6.221109 14.214721 40 1 0 0.611230 10.235632 12.696378 41 1 0 1.258343 9.376609 10.470368 42 1 0 4.713461 8.545392 5.033823 43 1 0 5.020865 6.851121 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631691 8 N 5.302515 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320712 14.630157 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108183 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559281 6.029033 4.879373 4.869717 25 C 3.983313 9.786911 7.035961 6.335607 6.300965 26 C 4.663072 10.853553 8.384120 7.272155 7.203741 27 C 6.038597 12.030132 9.399863 8.609980 8.533376 28 C 6.743146 12.242448 9.258686 9.102422 9.042736 29 C 6.300894 11.314105 8.061831 8.380999 8.349515 30 C 4.997515 10.058782 6.859168 7.001857 6.986984 31 C 8.165207 13.551523 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227161 5.589708 6.057396 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189104 7.623824 5.177871 5.087102 38 H 4.369674 10.880057 8.761952 7.110181 7.027725 39 H 6.720190 12.879638 10.420691 9.387535 9.294446 40 H 7.134682 11.674699 8.199934 9.014104 8.994665 41 H 4.954286 9.394991 5.925354 6.578604 6.595306 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715694 3.435967 5.579972 12.900093 17 C 4.757620 4.279874 4.388759 6.621079 13.697093 18 C 5.457350 4.463561 4.867596 6.861510 13.678159 19 C 5.528345 4.018031 4.466450 6.153797 12.905074 20 C 4.937298 3.327854 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453267 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438724 3.704821 4.818496 27 C 12.585976 11.655295 10.702921 4.843905 3.498977 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119273 3.586220 5.785932 13.125073 35 H 6.247530 5.344449 5.863535 7.794849 14.368352 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685675 38 H 11.130235 10.506588 9.414456 4.059820 5.615679 39 H 13.390386 12.561766 11.559331 5.803116 3.480517 40 H 12.604765 11.152681 10.534826 4.841857 3.482036 41 H 10.143292 8.746358 8.095645 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937498 43 H 4.000112 3.234048 2.078033 4.612357 11.872698 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410251 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443659 10.009233 8.100968 7.267672 8.221863 27 C 12.702166 11.329647 9.336452 8.525510 9.416470 28 C 12.948794 11.758387 9.598532 8.809875 9.571106 29 C 11.978225 10.947591 8.687374 7.912677 8.567756 30 C 10.639298 9.577754 7.348180 6.542538 7.240137 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429029 9.850327 8.137437 7.309233 8.353954 39 H 13.575326 12.117812 10.211578 9.408161 10.342643 40 H 12.356499 11.480362 9.142518 8.407966 8.942007 41 H 9.923312 9.026045 6.718886 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082652 5.489165 4.282130 23 C 6.431171 7.629151 8.223985 7.788538 6.641301 24 C 6.545363 7.634424 7.998953 7.393603 6.290129 25 C 7.850297 8.852047 9.098702 8.430208 7.405381 26 C 8.961195 10.000722 10.341781 9.743697 8.708897 27 C 10.185883 11.163483 11.414937 10.771126 9.793500 28 C 10.427595 11.304057 11.386107 10.646316 9.752000 29 C 9.496608 10.307800 10.275081 9.463080 8.612547 30 C 8.173999 9.041150 9.075106 8.282960 7.363497 31 C 11.786417 12.615651 12.637371 11.876726 11.035433 32 H 4.728554 4.847656 5.040743 5.009466 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493293 9.166443 8.800771 7.666935 38 H 8.996767 10.104579 10.582900 10.075380 8.996772 39 H 11.060521 12.062811 12.374845 11.774154 10.784653 40 H 9.915994 10.629762 10.458104 9.580201 8.822493 41 H 7.515787 8.313513 8.234010 7.367731 6.489182 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211264 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241734 6.585044 7.952684 35 H 6.010987 7.081349 9.173815 8.918106 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229458 5.430415 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575746 10.926298 11.472350 10.771196 9.400289 34 H 8.948232 10.227472 10.608996 9.791407 8.449731 35 H 11.198931 12.228304 12.148239 11.020636 9.873368 36 H 6.234691 7.305145 7.293880 6.206545 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258747 9.408760 9.522631 8.511974 7.226611 43 H 7.750223 9.004297 9.370716 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994200 5.009013 3.572627 0.000000 35 H 13.357564 5.625493 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512157 5.828830 37 H 6.580221 10.665105 7.289208 6.989737 10.101448 38 H 4.566884 12.443520 9.311954 8.855056 11.466934 39 H 2.665426 14.557960 11.648822 11.033947 13.189388 40 H 2.667060 13.165932 11.391354 10.310416 11.146989 41 H 4.582931 10.755153 8.959042 7.905266 9.018644 42 H 10.845861 4.578994 3.826620 4.525709 6.122094 43 H 10.746828 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671270 7.018269 8.424175 10.335933 8.854375 43 H 3.371640 6.048267 7.698198 9.818825 9.106249 41 42 43 41 H 0.000000 42 H 6.494981 0.000000 43 H 6.738129 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429111798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077201492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000052 -0.000028 0.000016 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2532 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2485 1705. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001163 -0.000000187 -0.000000575 2 9 -0.000001793 0.000002778 0.000000618 3 9 0.000000727 -0.000000199 0.000000180 4 8 -0.000001529 0.000000045 -0.000000583 5 1 -0.000001739 0.000000713 -0.000000327 6 7 -0.000002478 -0.000000345 -0.000001198 7 7 -0.000000831 -0.000000557 -0.000000673 8 7 -0.000001324 -0.000000784 -0.000000917 9 7 0.000000634 -0.000000241 0.000000162 10 7 0.000003704 -0.000000777 0.000001022 11 6 -0.000001662 -0.000000370 -0.000000824 12 6 -0.000002105 -0.000000639 -0.000001036 13 6 -0.000000697 -0.000000896 -0.000000616 14 6 -0.000000744 -0.000000193 -0.000000244 15 6 -0.000000513 0.000000977 0.000000152 16 6 -0.000001300 0.000001359 0.000000141 17 6 -0.000001127 0.000002121 0.000000570 18 6 -0.000000225 0.000002174 0.000000949 19 6 0.000000561 0.000001186 0.000000997 20 6 0.000000489 0.000001027 0.000000586 21 6 0.000000056 -0.000000143 -0.000000175 22 6 -0.000000042 -0.000000308 -0.000000192 23 6 -0.000000550 -0.000000326 -0.000000382 24 6 0.000000313 -0.000000459 0.000000136 25 6 0.000001109 -0.000000438 0.000000158 26 6 0.000000885 -0.000000554 -0.000000034 27 6 0.000001569 -0.000000796 0.000000236 28 6 0.000002476 -0.000000668 0.000000505 29 6 0.000002656 -0.000000404 0.000000701 30 6 0.000001990 -0.000000509 0.000000558 31 6 0.000003006 -0.000000585 0.000001172 32 1 -0.000001605 -0.000000245 -0.000000746 33 1 -0.000002617 -0.000000681 -0.000001332 34 1 -0.000001943 0.000001428 -0.000000064 35 1 -0.000000173 0.000002737 0.000001227 36 1 0.000000724 -0.000000152 0.000000196 37 1 -0.000000914 -0.000000416 -0.000000559 38 1 0.000000184 -0.000000644 -0.000000241 39 1 0.000001353 -0.000000786 0.000000192 40 1 0.000003338 -0.000000420 0.000001123 41 1 0.000002140 -0.000000288 0.000000707 42 1 0.000000023 -0.000001107 -0.000000533 43 1 -0.000000865 -0.000001432 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000058 Search for a local minimum. Step number 174 out of a maximum of 236 All quantities 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= -2.50D-11 DEPred=-6.43D-12 R= 3.89D+00 Trust test= 3.89D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.24237383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25126 0.74874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 -0.00000 0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 -0.00000 0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 0.00000 2.66051 R7 2.56483 0.00000 -0.00000 0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 0.00000 2.49026 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 0.00000 2.51895 R15 2.19014 -0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 -0.00000 0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 0.00000 2.04222 R33 2.65249 -0.00000 -0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 0.00000 2.03612 R35 2.77332 -0.00000 -0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 0.00000 2.64015 R37 2.64205 -0.00000 -0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R40 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 -0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 -0.00000 0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 -0.00000 0.00000 1.78885 A4 1.78508 -0.00000 -0.00000 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3.13601 -0.00000 -0.00000 0.00000 -0.00000 3.13601 D60 -0.05173 0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 -0.00000 0.00000 -0.00000 0.05265 D62 -3.13509 0.00000 -0.00000 0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 -0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 -0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 -0.00000 0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 -0.00000 0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 -0.00000 0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 -0.00000 0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 -0.00000 0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 -0.00000 0.00000 0.00189 D76 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 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-0.00000 0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000026 0.000004 NO Predicted change in Energy=-2.504538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233342 5.344308 7.762074 2 9 0 -0.192798 7.364505 1.408822 3 9 0 2.988639 10.101256 4.849801 4 8 0 2.753305 5.899694 5.089460 5 1 0 1.810216 5.708272 5.017223 6 7 0 4.879505 6.223223 1.535622 7 7 0 4.822761 8.231662 2.565762 8 7 0 4.702745 7.230416 3.465414 9 7 0 1.899193 7.717134 8.766761 10 7 0 -0.129062 9.168656 15.927187 11 6 0 4.929757 7.575335 1.428894 12 6 0 4.726991 6.045086 2.832379 13 6 0 4.435482 7.514592 4.850576 14 6 0 2.939402 7.292768 5.172214 15 6 0 2.056324 8.057334 4.144990 16 6 0 1.276532 7.346202 3.234055 17 6 0 0.555197 8.056948 2.292430 18 6 0 0.538589 9.448510 2.268185 19 6 0 1.343684 10.156664 3.144541 20 6 0 2.093879 9.443099 4.035543 21 6 0 2.584509 7.821474 6.499729 22 6 0 2.229479 7.105357 7.620683 23 6 0 1.796159 5.502946 9.373471 24 6 0 1.660165 6.848507 9.749190 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084693 6.438180 12.147081 27 6 0 0.722411 6.908535 13.395451 28 6 0 0.550625 8.280952 13.594277 29 6 0 0.744802 9.175771 12.537573 30 6 0 1.106511 8.695418 11.294135 31 6 0 0.175604 8.770774 14.882161 32 1 0 5.055377 8.089314 0.490451 33 1 0 4.634183 5.108352 3.353483 34 1 0 1.258246 6.267566 3.202140 35 1 0 -0.146277 9.934186 1.579237 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648504 4.628801 9.985847 38 1 0 1.217914 5.374850 12.012017 39 1 0 0.573459 6.221114 14.214743 40 1 0 0.611155 10.235625 12.696362 41 1 0 1.258263 9.376603 10.470350 42 1 0 4.713461 8.545382 5.033828 43 1 0 5.020855 6.851109 5.483619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094446 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440431 4.153933 4.669823 7 N 6.484101 5.219800 3.475085 4.011207 4.631694 8 N 5.302513 5.311675 3.618895 2.865076 3.618253 9 N 2.598338 7.657679 4.713121 4.189885 4.254701 10 N 9.320712 14.630172 11.545488 11.681201 11.608720 11 C 7.235835 5.126932 4.674486 4.576512 5.108186 12 C 5.568776 5.288829 4.852254 3.001832 3.659858 13 C 4.246925 5.769677 2.963812 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609042 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331792 1.348976 4.079336 4.160384 3.809967 18 C 7.063956 2.369917 3.618503 5.045656 4.812860 19 C 6.728438 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672466 4.150846 2.852210 2.984231 23 C 1.677169 8.417659 6.559730 4.407526 4.361107 24 C 2.557299 8.559291 6.029032 4.879373 4.869719 25 C 3.983313 9.786923 7.035961 6.335607 6.300967 26 C 4.663072 10.853583 8.384118 7.272155 7.203751 27 C 6.038597 12.030161 9.399861 8.609980 8.533384 28 C 6.743146 12.242462 9.258687 9.102422 9.042738 29 C 6.300893 11.314101 8.061834 8.380999 8.349510 30 C 4.997514 10.058775 6.859171 7.001856 6.986979 31 C 8.165206 13.551537 10.503885 10.525427 10.457910 32 H 8.268944 5.376998 5.227164 5.589710 6.057400 33 H 5.025474 5.672009 5.465883 2.679094 3.332075 34 H 4.753548 2.554367 4.517325 2.435674 1.977879 35 H 8.059593 2.575746 4.533453 6.083285 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189114 7.623824 5.177872 5.087105 38 H 4.369673 10.880100 8.761947 7.110181 7.027740 39 H 6.720189 12.879678 10.420688 9.387536 9.294458 40 H 7.134681 11.674683 8.199940 9.014103 8.994657 41 H 4.954285 9.394966 5.925360 6.578603 6.595293 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902824 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520260 14.280273 13.505514 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311252 13 C 3.585207 2.425809 1.439048 4.670149 12.093895 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636938 12.034580 16 C 4.138498 3.715696 3.435967 5.579977 12.900102 17 C 4.757620 4.279877 4.388758 6.621085 13.697105 18 C 5.457351 4.463564 4.867596 6.861516 13.678172 19 C 5.528346 4.018034 4.466450 6.153801 12.905083 20 C 4.937299 3.327857 3.468024 5.039968 12.100743 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807168 2.298117 7.752103 24 C 8.844084 7.969741 6.992066 1.332971 6.837549 25 C 10.264087 9.270737 8.353270 2.431061 5.370234 26 C 11.271640 10.439895 9.438712 3.704820 4.818496 27 C 12.585969 11.655286 10.702910 4.843905 3.498978 28 C 12.976310 11.827160 10.997163 5.043950 2.586979 29 C 12.118426 10.814718 10.087308 4.204672 3.500453 30 C 10.750619 9.497899 8.738879 2.823651 4.818274 31 C 14.378693 13.174991 12.377795 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045377 34 H 3.986573 4.119275 3.586219 5.785937 13.125081 35 H 6.247530 5.344451 5.863535 7.794855 14.368368 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685672 38 H 11.130222 10.506571 9.414435 4.059817 5.615680 39 H 13.390375 12.561753 11.559315 5.803116 3.480517 40 H 12.604773 11.152693 10.534837 4.841859 3.482035 41 H 10.143301 8.746373 8.095659 2.463096 5.634269 42 H 4.202076 2.490325 2.046747 4.747724 11.937494 43 H 4.000113 3.234047 2.078033 4.612352 11.872690 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662939 4.679196 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410251 3.854825 2.432271 20 C 4.280814 4.464008 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564746 2.556191 3.607864 23 C 8.788090 7.188155 5.609753 4.707550 5.824912 24 C 8.969160 7.608757 5.669433 4.773104 5.746760 25 C 10.325551 9.034231 6.989849 6.140868 7.021119 26 C 11.443652 10.009222 8.100953 7.267670 8.221872 27 C 12.702159 11.329637 9.336438 8.525508 9.416479 28 C 12.948793 11.758383 9.598528 8.809875 9.571111 29 C 11.978230 10.947594 8.687380 7.912678 8.567756 30 C 10.639304 9.577758 7.348187 6.542540 7.240136 31 C 14.318570 13.165931 10.970745 10.203242 10.923962 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495485 3.790415 2.785412 2.174664 35 H 5.599366 6.359575 6.127692 5.422913 3.867443 36 H 5.843316 5.198189 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516597 5.651035 6.785039 38 H 11.429016 9.850309 8.137412 7.309229 8.353967 39 H 13.575315 12.117798 10.211559 9.408159 10.342655 40 H 12.356509 11.480370 9.142530 8.407969 8.942004 41 H 9.923324 9.026055 6.718904 5.936231 6.510572 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973831 4.272007 2.990417 22 C 4.495400 5.665600 6.082656 5.489167 4.282132 23 C 6.431177 7.629158 8.223992 7.788543 6.641304 24 C 6.545369 7.634432 7.998961 7.393609 6.290132 25 C 7.850304 8.852057 9.098711 8.430214 7.405385 26 C 8.961213 10.000746 10.341803 9.743712 8.708905 27 C 10.185901 11.163506 11.414959 10.771141 9.793508 28 C 10.427603 11.304068 11.386118 10.646325 9.752005 29 C 9.496606 10.307797 10.275079 9.463079 8.612548 30 C 8.173995 9.041144 9.075101 8.282957 7.363497 31 C 11.786426 12.615663 12.637384 11.876735 11.035439 32 H 4.728557 4.847659 5.040747 5.009471 4.813614 33 H 4.036838 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287615 8.493302 9.166450 8.800776 7.666938 38 H 8.996793 10.104613 10.582931 10.075400 8.996782 39 H 11.060545 12.062842 12.374875 11.774174 10.784663 40 H 9.915985 10.629749 10.458092 9.580195 8.822491 41 H 7.515772 8.313493 8.233991 7.367718 6.489176 42 H 4.060751 5.004497 5.088613 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272770 33 H 4.632609 5.289577 6.667109 7.264846 8.713823 34 H 3.879136 4.600947 6.241740 6.585051 7.952691 35 H 6.010988 7.081353 9.173823 8.918115 9.959517 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183759 4.827187 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936895 6.179002 5.902888 4.610728 3.394510 41 H 4.465779 3.771262 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868273 7.063597 43 H 2.812449 3.524693 5.229451 5.430408 6.752139 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424556 13.664108 13.857841 12.841129 11.518702 33 H 9.575734 10.926286 11.472345 10.771198 9.400291 34 H 8.948251 10.227489 10.609004 9.791404 8.449726 35 H 11.198958 12.228331 12.148253 11.020633 9.873362 36 H 6.234688 7.305143 7.293881 6.206548 4.909630 37 H 2.874486 4.204787 5.250173 5.291779 4.306129 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258730 9.408744 9.522626 8.511982 7.226620 43 H 7.750200 9.004276 9.370708 8.570120 7.244699 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891962 4.154575 0.000000 34 H 11.994209 5.009015 3.572623 0.000000 35 H 13.357579 5.625497 7.020643 4.248600 0.000000 36 H 8.610218 6.654040 5.401520 4.512158 5.828830 37 H 6.580218 10.665105 7.289204 6.989745 10.101457 38 H 4.566884 12.443509 9.311935 8.855083 11.466972 39 H 2.665426 14.557951 11.648806 11.033971 13.189425 40 H 2.667060 13.165942 11.391360 10.310406 11.146975 41 H 4.582931 10.755164 8.959051 7.905250 9.018620 42 H 10.845856 4.578993 3.826620 4.525709 6.122093 43 H 10.746821 5.144518 2.779244 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585520 2.201673 0.000000 39 H 8.302037 4.644863 2.446117 0.000000 40 H 6.531077 6.313435 4.946071 4.292225 0.000000 41 H 4.104126 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018266 8.424146 10.335910 8.854392 43 H 3.371640 6.048261 7.698161 9.818796 9.106265 41 42 43 41 H 0.000000 42 H 6.495005 0.000000 43 H 6.738153 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427132124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075221845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000039 0.000021 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2867. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1708 196. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000267 -0.000000542 2 9 -0.000001772 0.000002798 0.000000665 3 9 0.000001041 0.000000075 0.000000448 4 8 -0.000001578 0.000000093 -0.000000577 5 1 -0.000001746 0.000000660 -0.000000352 6 7 -0.000002453 -0.000000379 -0.000001140 7 7 -0.000000906 -0.000000616 -0.000000615 8 7 -0.000001249 -0.000000743 -0.000000844 9 7 0.000000638 -0.000000298 0.000000091 10 7 0.000003680 -0.000000770 0.000001043 11 6 -0.000001647 -0.000000399 -0.000000848 12 6 -0.000002173 -0.000000571 -0.000001138 13 6 -0.000000665 -0.000000925 -0.000000715 14 6 -0.000000699 0.000000005 -0.000000326 15 6 -0.000000545 0.000000578 0.000000148 16 6 -0.000001234 0.000001487 0.000000214 17 6 -0.000001066 0.000002148 0.000000622 18 6 -0.000000247 0.000002065 0.000000937 19 6 0.000000385 0.000001531 0.000000766 20 6 0.000000208 0.000000616 0.000000425 21 6 0.000000022 -0.000000180 -0.000000074 22 6 -0.000000102 -0.000000193 -0.000000090 23 6 -0.000000553 -0.000000384 -0.000000409 24 6 0.000000402 -0.000000353 -0.000000087 25 6 0.000001082 -0.000000461 0.000000219 26 6 0.000000845 -0.000000603 0.000000057 27 6 0.000001510 -0.000000682 0.000000263 28 6 0.000002431 -0.000000635 0.000000641 29 6 0.000002674 -0.000000474 0.000000805 30 6 0.000002005 -0.000000392 0.000000575 31 6 0.000003105 -0.000000679 0.000000922 32 1 -0.000001610 -0.000000235 -0.000000748 33 1 -0.000002596 -0.000000670 -0.000001339 34 1 -0.000001926 0.000001477 -0.000000048 35 1 -0.000000124 0.000002713 0.000001278 36 1 0.000000720 -0.000000198 0.000000190 37 1 -0.000000909 -0.000000424 -0.000000560 38 1 0.000000146 -0.000000650 -0.000000256 39 1 0.000001328 -0.000000779 0.000000142 40 1 0.000003378 -0.000000433 0.000001110 41 1 0.000002181 -0.000000303 0.000000709 42 1 0.000000035 -0.000001126 -0.000000527 43 1 -0.000000881 -0.000001423 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003680 RMS 0.000001155 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 0.000000023 Search for a local minimum. Step number 175 out of a maximum of 236 All quantities 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= 4.55D-12 DEPred=-2.50D-11 R=-1.82D-01 Trust test=-1.82D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-7.74888152D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73380 0.26620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 -0.00000 0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 -0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 -0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 -0.00000 0.00000 0.00000 2.49026 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 -0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 -0.00000 -0.00000 0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 -0.00000 0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 -0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03322 -0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92200 0.00000 -0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05591 0.00000 -0.00000 0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 0.00000 2.78231 R23 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 -0.00000 -0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 -0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 -0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 -0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 0.00000 2.77332 R36 2.64015 0.00000 -0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 0.00000 2.64205 R38 2.61227 -0.00000 -0.00000 0.00000 -0.00000 2.61227 R39 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 -0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 -0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 -0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 -0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 -0.00000 0.00000 1.90694 A3 1.78885 -0.00000 -0.00000 0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 -0.00000 0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 -0.00000 0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 -0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 -0.00000 0.00000 0.00000 2.12190 A12 1.92448 0.00000 0.00000 -0.00000 0.00000 1.92448 A13 2.21964 -0.00000 -0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 0.00000 -0.00000 2.13905 A15 1.93006 0.00000 -0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 0.00000 1.92796 A19 1.88817 0.00000 -0.00000 0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14091 0.00000 -0.00000 0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 -0.00000 -0.00000 -0.00000 -0.00036 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 0.000007 0.000004 NO Predicted change in Energy=-2.594966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233345 5.344308 7.762075 2 9 0 -0.192800 7.364500 1.408825 3 9 0 2.988636 10.101256 4.849800 4 8 0 2.753308 5.899694 5.089461 5 1 0 1.810220 5.708271 5.017224 6 7 0 4.879506 6.223225 1.535621 7 7 0 4.822759 8.231665 2.565761 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899194 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927186 11 6 0 4.929756 7.575337 1.428893 12 6 0 4.726993 6.045089 2.832378 13 6 0 4.435483 7.514594 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555195 8.056944 2.292432 18 6 0 0.538584 9.448506 2.268187 19 6 0 1.343679 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584510 7.821475 6.499729 22 6 0 2.229481 7.105357 7.620683 23 6 0 1.796162 5.502946 9.373472 24 6 0 1.660166 6.848507 9.749190 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084681 6.438179 12.147078 27 6 0 0.722399 6.908534 13.395447 28 6 0 0.550625 8.280953 13.594277 29 6 0 0.744814 9.175772 12.537576 30 6 0 1.106523 8.695419 11.294138 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055374 8.089317 0.490450 33 1 0 4.634187 5.108354 3.353482 34 1 0 1.258247 6.267563 3.202141 35 1 0 -0.146283 9.934181 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648508 4.628801 9.985847 38 1 0 1.217891 5.374849 12.012011 39 1 0 0.573436 6.221113 14.214737 40 1 0 0.611176 10.235627 12.696367 41 1 0 1.258284 9.376605 10.470355 42 1 0 4.713460 8.545385 5.033827 43 1 0 5.020857 6.851112 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801020 4.446991 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630169 11.545487 11.681202 11.608720 11 C 7.235835 5.126932 4.674486 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042422 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063955 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417657 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869719 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853575 8.384118 7.272155 7.203748 27 C 6.038597 12.030154 9.399861 8.609980 8.533382 28 C 6.743146 12.242459 9.258686 9.102423 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058777 6.859170 7.001857 6.986981 31 C 8.165207 13.551535 10.503884 10.525428 10.457910 32 H 8.268945 5.376998 5.227164 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189112 7.623824 5.177872 5.087104 38 H 4.369673 10.880089 8.761948 7.110181 7.027736 39 H 6.720189 12.879668 10.420688 9.387535 9.294455 40 H 7.134682 11.674689 8.199938 9.014104 8.994660 41 H 4.954286 9.394974 5.925358 6.578603 6.595297 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940323 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034579 16 C 4.138499 3.715696 3.435967 5.579976 12.900101 17 C 4.757620 4.279876 4.388759 6.621083 13.697103 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039968 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439897 9.438715 3.704821 4.818496 27 C 12.585971 11.655288 10.702913 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118425 10.814716 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986573 4.119274 3.586219 5.785937 13.125080 35 H 6.247531 5.344451 5.863535 7.794854 14.368364 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130225 10.506576 9.414441 4.059818 5.615680 39 H 13.390378 12.561756 11.559319 5.803116 3.480517 40 H 12.604771 11.152690 10.534834 4.841859 3.482036 41 H 10.143299 8.746369 8.095655 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000113 3.234047 2.078033 4.612353 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662939 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564747 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021118 26 C 11.443654 10.009225 8.100956 7.267671 8.221870 27 C 12.702161 11.329640 9.336442 8.525509 9.416477 28 C 12.948793 11.758384 9.598528 8.809875 9.571110 29 C 11.978229 10.947593 8.687378 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923961 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281898 3.495485 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429019 9.850314 8.137418 7.309230 8.353963 39 H 13.575318 12.117802 10.211564 9.408160 10.342652 40 H 12.356506 11.480368 9.142527 8.407968 8.942005 41 H 9.923321 9.026053 6.718899 5.936230 6.510574 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495400 5.665599 6.082655 5.489166 4.282131 23 C 6.431176 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634430 7.998959 7.393607 6.290131 25 C 7.850303 8.852054 9.098709 8.430212 7.405384 26 C 8.961209 10.000740 10.341797 9.743708 8.708903 27 C 10.185896 11.163501 11.414953 10.771137 9.793506 28 C 10.427602 11.304065 11.386116 10.646322 9.752004 29 C 9.496607 10.307798 10.275079 9.463080 8.612548 30 C 8.173997 9.041146 9.075102 8.282958 7.363497 31 C 11.786424 12.615661 12.637381 11.876732 11.035438 32 H 4.728556 4.847659 5.040747 5.009471 4.813614 33 H 4.036838 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493300 9.166448 8.800774 7.666937 38 H 8.996786 10.104604 10.582923 10.075395 8.996779 39 H 11.060539 12.062834 12.374867 11.774169 10.784661 40 H 9.915988 10.629753 10.458096 9.580196 8.822492 41 H 7.515777 8.313499 8.233996 7.367721 6.489178 42 H 4.060751 5.004497 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585050 7.952690 35 H 6.010988 7.081352 9.173821 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752140 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446447 3.707586 32 H 12.424558 13.664109 13.857841 12.841128 11.518700 33 H 9.575738 10.926289 11.472346 10.771197 9.400291 34 H 8.948247 10.227486 10.609003 9.791406 8.449729 35 H 11.198951 12.228324 12.148249 11.020634 9.873363 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258734 9.408748 9.522627 8.511979 7.226617 43 H 7.750206 9.004281 9.370710 8.570117 7.244696 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994208 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289206 6.989743 10.101454 38 H 4.566884 12.443512 9.311940 8.855076 11.466962 39 H 2.665426 14.557954 11.648811 11.033965 13.189415 40 H 2.667060 13.165939 11.391358 10.310410 11.146979 41 H 4.582931 10.755162 8.959049 7.905255 9.018627 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585521 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946071 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671270 7.018267 8.424153 10.335915 8.854387 43 H 3.371640 6.048262 7.698170 9.818803 9.106260 41 42 43 41 H 0.000000 42 H 6.494998 0.000000 43 H 6.738146 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427221801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075311527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000010 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3216. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2537 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2485 1705. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001109 -0.000000258 -0.000000673 2 9 -0.000001780 0.000002798 0.000000664 3 9 0.000000959 -0.000000019 0.000000371 4 8 -0.000001569 0.000000078 -0.000000584 5 1 -0.000001755 0.000000674 -0.000000346 6 7 -0.000002453 -0.000000383 -0.000001142 7 7 -0.000000904 -0.000000595 -0.000000631 8 7 -0.000001250 -0.000000731 -0.000000858 9 7 0.000000635 -0.000000142 0.000000086 10 7 0.000003668 -0.000000751 0.000001093 11 6 -0.000001647 -0.000000391 -0.000000824 12 6 -0.000002176 -0.000000600 -0.000001139 13 6 -0.000000669 -0.000000915 -0.000000713 14 6 -0.000000660 -0.000000074 -0.000000379 15 6 -0.000000584 0.000000836 0.000000099 16 6 -0.000001260 0.000001413 0.000000216 17 6 -0.000001055 0.000002220 0.000000602 18 6 -0.000000097 0.000002393 0.000001077 19 6 0.000000433 0.000000762 0.000000854 20 6 0.000000150 0.000000984 0.000000321 21 6 0.000000059 -0.000000124 -0.000000169 22 6 -0.000000106 -0.000000298 -0.000000090 23 6 -0.000000567 -0.000000407 -0.000000319 24 6 0.000000380 -0.000000449 0.000000053 25 6 0.000001075 -0.000000436 0.000000217 26 6 0.000000845 -0.000000615 0.000000102 27 6 0.000001512 -0.000000589 0.000000293 28 6 0.000002415 -0.000000601 0.000000694 29 6 0.000002644 -0.000000531 0.000000880 30 6 0.000001983 -0.000000369 0.000000599 31 6 0.000003160 -0.000000754 0.000000726 32 1 -0.000001609 -0.000000238 -0.000000743 33 1 -0.000002601 -0.000000674 -0.000001337 34 1 -0.000001926 0.000001449 -0.000000046 35 1 -0.000000133 0.000002684 0.000001278 36 1 0.000000718 -0.000000141 0.000000201 37 1 -0.000000925 -0.000000468 -0.000000531 38 1 0.000000170 -0.000000666 -0.000000260 39 1 0.000001352 -0.000000778 0.000000131 40 1 0.000003363 -0.000000451 0.000001091 41 1 0.000002165 -0.000000296 0.000000684 42 1 0.000000030 -0.000001115 -0.000000525 43 1 -0.000000879 -0.000001432 -0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003668 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000050 Search for a local minimum. Step number 176 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 3.68D-11 DEPred=-2.59D-12 R=-1.42D+01 Trust test=-1.42D+01 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.94346214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 -0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 -0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58129 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 -0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 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2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13770 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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-3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10583 D46 -3.02626 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08825 0.00000 0.00000 0.00005 0.00005 -3.08820 D80 0.05440 0.00000 0.00000 0.00005 0.00005 0.05445 D81 0.06367 0.00000 0.00000 0.00005 0.00005 0.06373 D82 -3.07686 0.00000 0.00000 0.00005 0.00005 -3.07681 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13496 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.570943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233327 5.344306 7.762071 2 9 0 -0.192794 7.364525 1.408814 3 9 0 2.988650 10.101254 4.849803 4 8 0 2.753292 5.899694 5.089458 5 1 0 1.810203 5.708277 5.017220 6 7 0 4.879503 6.223215 1.535624 7 7 0 4.822770 8.231654 2.565767 8 7 0 4.702743 7.230407 3.465417 9 7 0 1.899189 7.717134 8.766761 10 7 0 -0.129053 9.168655 15.927191 11 6 0 4.929765 7.575327 1.428898 12 6 0 4.726984 6.045078 2.832380 13 6 0 4.435479 7.514582 4.850579 14 6 0 2.939397 7.292767 5.172213 15 6 0 2.056326 8.057338 4.144988 16 6 0 1.276532 7.346212 3.234050 17 6 0 0.555203 8.056963 2.292424 18 6 0 0.538602 9.448524 2.268181 19 6 0 1.343699 10.156672 3.144540 20 6 0 2.093888 9.443103 4.035543 21 6 0 2.584505 7.821473 6.499728 22 6 0 2.229472 7.105356 7.620682 23 6 0 1.796147 5.502945 9.373470 24 6 0 1.660160 6.848507 9.749189 25 6 0 1.279215 7.323970 11.084327 26 6 0 1.084736 6.438183 12.147092 27 6 0 0.722457 6.908538 13.395463 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744760 9.175766 12.537564 30 6 0 1.106467 8.695414 11.294125 31 6 0 0.175610 8.770772 14.882164 32 1 0 5.055393 8.089307 0.490457 33 1 0 4.634167 5.108343 3.353483 34 1 0 1.258240 6.267576 3.202134 35 1 0 -0.146260 9.934206 1.579233 36 1 0 2.592005 8.895553 6.618912 37 1 0 1.648486 4.628801 9.985845 38 1 0 1.217993 5.374857 12.012037 39 1 0 0.573541 6.221120 14.214765 40 1 0 0.611080 10.235618 12.696345 41 1 0 1.258184 9.376596 10.470331 42 1 0 4.713463 8.545371 5.033833 43 1 0 5.020847 6.851096 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094450 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778792 4.936830 4.214966 0.000000 5 H 2.801021 4.446993 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669826 7 N 6.484101 5.219802 3.475087 4.011208 4.631697 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657683 4.713121 4.189886 4.254701 10 N 9.320711 14.630182 11.545489 11.681202 11.608720 11 C 7.235835 5.126934 4.674487 4.576513 5.108189 12 C 5.568775 5.288827 4.852254 3.001831 3.659860 13 C 4.246923 5.769677 2.963813 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524949 3.609042 2.354482 2.456260 2.517827 16 C 5.042426 2.343233 3.623847 2.777728 2.479381 17 C 6.331796 1.348976 4.079336 4.160385 3.809969 18 C 7.063959 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.628999 2.369992 4.887895 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872092 21 C 2.802354 5.817181 2.843059 2.389684 2.694990 22 C 1.766721 6.672469 4.150846 2.852211 2.984230 23 C 1.677169 8.417667 6.559730 4.407527 4.361109 24 C 2.557299 8.559298 6.029032 4.879373 4.869720 25 C 3.983313 9.786931 7.035962 6.335608 6.300968 26 C 4.663072 10.853609 8.384116 7.272156 7.203759 27 C 6.038597 12.030186 9.399860 8.609982 8.533392 28 C 6.743145 12.242471 9.258688 9.102423 9.042739 29 C 6.300893 11.314093 8.061838 8.380999 8.349505 30 C 4.997514 10.058764 6.859176 7.001856 6.986972 31 C 8.165206 13.551547 10.503887 10.525428 10.457910 32 H 8.268945 5.377002 5.227166 5.589712 6.057404 33 H 5.025472 5.672006 5.465882 2.679092 3.332074 34 H 4.753552 2.554367 4.517325 2.435675 1.977882 35 H 8.059597 2.575746 4.533453 6.083286 5.788435 36 H 3.747909 6.102809 2.177335 3.367554 3.651762 37 H 2.408144 9.189122 7.623825 5.177873 5.087106 38 H 4.369673 10.880139 8.761943 7.110183 7.027755 39 H 6.720189 12.879714 10.420686 9.387537 9.294470 40 H 7.134681 11.674663 8.199946 9.014103 8.994647 41 H 4.954285 9.394938 5.925367 6.578602 6.595280 42 H 4.882742 6.213414 2.330154 3.293170 4.059347 43 H 3.902821 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520259 14.280272 13.505512 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940323 15.437967 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093893 14 C 4.258255 3.349951 2.454880 3.766018 11.340365 15 C 4.259474 3.190226 2.854673 4.636940 12.034584 16 C 4.138499 3.715699 3.435967 5.579980 12.900108 17 C 4.757620 4.279879 4.388758 6.621089 13.697113 18 C 5.457352 4.463567 4.867596 6.861519 13.678180 19 C 5.528346 4.018036 4.466449 6.153803 12.905090 20 C 4.937299 3.327860 3.468024 5.039970 12.100747 21 C 5.697699 4.544682 3.747444 2.370650 9.902290 22 C 6.695429 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837548 25 C 10.264086 9.270736 8.353268 2.431061 5.370233 26 C 11.271634 10.439887 9.438701 3.704820 4.818496 27 C 12.585963 11.655279 10.702901 4.843904 3.498978 28 C 12.976309 11.827160 10.997161 5.043951 2.586979 29 C 12.118430 10.814724 10.087314 4.204673 3.500452 30 C 10.750624 9.497907 8.738886 2.823652 4.818273 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319811 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986573 4.119277 3.586219 5.785941 13.125087 35 H 6.247531 5.344454 5.863535 7.794859 14.368377 36 H 6.181735 4.673870 4.143967 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685669 38 H 11.130210 10.506556 9.414418 4.059816 5.615681 39 H 13.390366 12.561741 11.559301 5.803115 3.480517 40 H 12.604781 11.152705 10.534849 4.841861 3.482035 41 H 10.143311 8.746388 8.095674 2.463099 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937491 43 H 4.000113 3.234046 2.078033 4.612349 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197970 1.546258 0.000000 15 C 3.983232 3.592290 2.540238 1.555498 0.000000 16 C 4.081321 3.709435 3.552529 2.554301 1.394127 17 C 4.484914 4.662938 4.679196 3.815962 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333786 4.410251 3.854824 2.432270 20 C 4.280816 4.464008 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771310 5.503598 3.564745 2.556191 3.607866 23 C 8.788091 7.188154 5.609750 4.707551 5.824915 24 C 8.969160 7.608755 5.669430 4.773104 5.746763 25 C 10.325551 9.034229 6.989847 6.140868 7.021122 26 C 11.443646 10.009214 8.100940 7.267669 8.221881 27 C 12.702154 11.329630 9.336427 8.525508 9.416487 28 C 12.948793 11.758382 9.598525 8.809876 9.571114 29 C 11.978236 10.947598 8.687387 7.912680 8.567755 30 C 10.639310 9.577764 7.348196 6.542542 7.240134 31 C 14.318570 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199112 4.727687 33 H 3.142835 1.075934 2.840909 3.309341 3.996038 34 H 4.281901 3.495484 3.790414 2.785412 2.174664 35 H 5.599370 6.359575 6.127692 5.422913 3.867443 36 H 5.843318 5.198189 2.903873 2.186902 2.666431 37 H 9.626533 7.915494 6.516596 5.651036 6.785043 38 H 11.429004 9.850294 8.137390 7.309226 8.353978 39 H 13.575306 12.117786 10.211542 9.408158 10.342666 40 H 12.356518 11.480379 9.142544 8.407972 8.941999 41 H 9.923335 9.026067 6.718922 5.936234 6.510563 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087941 2.150461 3.469200 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812687 2.399292 1.384795 0.000000 20 C 2.389020 2.706917 2.354254 1.365962 0.000000 21 C 3.549834 4.677064 4.973832 4.272007 2.990417 22 C 4.495403 5.665603 6.082659 5.489168 4.282133 23 C 6.431183 7.629165 8.223998 7.788546 6.641306 24 C 6.545374 7.634438 7.998966 7.393612 6.290135 25 C 7.850309 8.852063 9.098718 8.430218 7.405388 26 C 8.961229 10.000767 10.341823 9.743725 8.708913 27 C 10.185916 11.163526 11.414978 10.771153 9.793515 28 C 10.427609 11.304075 11.386126 10.646330 9.752009 29 C 9.496601 10.307791 10.275073 9.463076 8.612548 30 C 8.173989 9.041136 9.075093 8.282952 7.363495 31 C 11.786432 12.615671 12.637391 11.876741 11.035443 32 H 4.728560 4.847664 5.040752 5.009474 4.813617 33 H 4.036835 5.143749 6.065370 6.029632 5.070342 34 H 1.079263 2.126908 3.392430 3.890461 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287620 8.493308 9.166455 8.800779 7.666940 38 H 8.996817 10.104645 10.582960 10.075418 8.996792 39 H 11.060566 12.062871 12.374902 11.774192 10.784673 40 H 9.915974 10.629733 10.458077 9.580185 8.822488 41 H 7.515755 8.313469 8.233968 7.367703 6.489169 42 H 4.060751 5.004497 5.088613 4.185813 2.943582 43 H 4.396091 5.619594 6.097230 5.469877 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376739 0.000000 23 C 3.775642 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394622 6.315410 5.204216 4.250608 2.783255 29 C 6.455559 5.537752 4.960496 3.745548 2.413854 30 C 5.092604 4.157356 3.788988 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632607 5.289576 6.667107 7.264844 8.713820 34 H 3.879137 4.600949 6.241746 6.585056 7.952697 35 H 6.010989 7.081356 9.173829 8.918121 9.959524 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818952 3.473452 1.077467 2.232317 2.933762 38 H 6.183755 4.827185 2.704201 2.736354 2.159499 39 H 8.131844 6.856085 5.044668 4.638504 3.393213 40 H 6.936899 6.179004 5.902887 4.610728 3.394510 41 H 4.465784 3.771264 4.061734 2.659486 2.142594 42 H 2.684276 3.864666 6.049754 5.868270 7.063594 43 H 2.812448 3.524691 5.229446 5.430404 6.752134 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424551 13.664104 13.857842 12.841135 11.518708 33 H 9.575725 10.926278 11.472343 10.771201 9.400295 34 H 8.948268 10.227505 10.609010 9.791399 8.449720 35 H 11.198981 12.228354 12.148261 11.020625 9.873351 36 H 6.234686 7.305141 7.293881 6.206551 4.909634 37 H 2.874486 4.204786 5.250170 5.291775 4.306126 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864546 3.385281 2.139484 1.079659 42 H 8.258714 9.408730 9.522623 8.511991 7.226631 43 H 7.750180 9.004259 9.370704 8.570129 7.244710 31 32 33 34 35 31 C 0.000000 32 H 15.211769 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994215 5.009018 3.572620 0.000000 35 H 13.357588 5.625502 7.020641 4.248600 0.000000 36 H 8.610219 6.654042 5.401520 4.512158 5.828830 37 H 6.580215 10.665107 7.289203 6.989750 10.101463 38 H 4.566885 12.443499 9.311919 8.855109 11.467007 39 H 2.665426 14.557944 11.648794 11.033993 13.189457 40 H 2.667060 13.165951 11.391368 10.310394 11.146955 41 H 4.582931 10.755175 8.959061 7.905233 9.018593 42 H 10.845853 4.578993 3.826621 4.525708 6.122093 43 H 10.746816 5.144518 2.779245 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585515 2.201676 0.000000 39 H 8.302034 4.644863 2.446118 0.000000 40 H 6.531082 6.313431 4.946071 4.292225 0.000000 41 H 4.104133 4.788384 4.288635 4.944345 2.472206 42 H 2.671270 7.018264 8.424120 10.335889 8.854410 43 H 3.371641 6.048258 7.698128 9.818770 9.106284 41 42 43 41 H 0.000000 42 H 6.495029 0.000000 43 H 6.738178 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0424987223 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073076980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000048 0.000027 -0.000014 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3100 2945. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2144 1811. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001116 -0.000000291 -0.000000509 2 9 -0.000001802 0.000002771 0.000000650 3 9 0.000001017 0.000000061 0.000000430 4 8 -0.000001664 0.000000096 -0.000000594 5 1 -0.000001677 0.000000670 -0.000000362 6 7 -0.000002427 -0.000000419 -0.000001106 7 7 -0.000000961 -0.000000610 -0.000000660 8 7 -0.000001179 -0.000000686 -0.000000780 9 7 0.000000622 -0.000000466 0.000000166 10 7 0.000003675 -0.000000777 0.000001031 11 6 -0.000001636 -0.000000379 -0.000000815 12 6 -0.000002243 -0.000000617 -0.000001228 13 6 -0.000000624 -0.000000901 -0.000000725 14 6 -0.000000708 -0.000000061 -0.000000362 15 6 -0.000000509 0.000000646 0.000000194 16 6 -0.000001230 0.000001468 0.000000219 17 6 -0.000001088 0.000001973 0.000000602 18 6 -0.000000331 0.000001998 0.000000828 19 6 0.000000524 0.000001888 0.000000913 20 6 0.000000238 0.000000485 0.000000470 21 6 -0.000000040 -0.000000161 0.000000146 22 6 -0.000000107 -0.000000091 -0.000000160 23 6 -0.000000574 -0.000000315 -0.000000405 24 6 0.000000445 -0.000000227 -0.000000185 25 6 0.000001077 -0.000000513 0.000000218 26 6 0.000000875 -0.000000575 -0.000000075 27 6 0.000001521 -0.000000889 0.000000227 28 6 0.000002436 -0.000000623 0.000000592 29 6 0.000002722 -0.000000362 0.000000639 30 6 0.000002025 -0.000000460 0.000000549 31 6 0.000003052 -0.000000588 0.000001170 32 1 -0.000001616 -0.000000237 -0.000000737 33 1 -0.000002581 -0.000000651 -0.000001345 34 1 -0.000001915 0.000001467 -0.000000037 35 1 -0.000000157 0.000002727 0.000001238 36 1 0.000000723 -0.000000257 0.000000167 37 1 -0.000000892 -0.000000395 -0.000000595 38 1 0.000000120 -0.000000620 -0.000000238 39 1 0.000001309 -0.000000785 0.000000170 40 1 0.000003382 -0.000000418 0.000001132 41 1 0.000002191 -0.000000314 0.000000739 42 1 0.000000031 -0.000001146 -0.000000538 43 1 -0.000000907 -0.000001416 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000058 Search for a local minimum. Step number 177 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -3.91D-11 DEPred=-6.57D-12 R= 5.95D+00 Trust test= 5.95D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.36487442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27073 0.72927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 -0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 -0.00000 0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 -0.00000 0.00000 2.60260 R5 1.82364 -0.00000 -0.00000 0.00000 -0.00000 1.82364 R6 2.66051 -0.00000 -0.00000 0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 -0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 -0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 -0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 -0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 -0.00000 0.00000 -0.00000 2.51895 R15 2.19014 -0.00000 -0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 -0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 -0.00000 0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 -0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 -0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 0.00000 2.05240 R30 2.58129 0.00000 0.00000 -0.00000 0.00000 2.58129 R31 2.60166 -0.00000 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1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 -0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 -0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 -0.00000 0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 -0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 -0.00000 0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 -0.00000 0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 -0.00000 0.00000 0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 -0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 -0.00000 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-0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 -0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 -0.00000 0.00000 -0.00000 -0.00036 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 0.000024 0.000004 NO Predicted change in Energy=-1.935008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233342 5.344307 7.762074 2 9 0 -0.192800 7.364507 1.408824 3 9 0 2.988642 10.101255 4.849800 4 8 0 2.753305 5.899694 5.089460 5 1 0 1.810216 5.708272 5.017223 6 7 0 4.879504 6.223223 1.535621 7 7 0 4.822762 8.231662 2.565761 8 7 0 4.702745 7.230415 3.465413 9 7 0 1.899194 7.717134 8.766761 10 7 0 -0.129064 9.168657 15.927186 11 6 0 4.929757 7.575335 1.428893 12 6 0 4.726990 6.045086 2.832378 13 6 0 4.435483 7.514591 4.850575 14 6 0 2.939403 7.292768 5.172214 15 6 0 2.056325 8.057334 4.144991 16 6 0 1.276532 7.346203 3.234055 17 6 0 0.555196 8.056949 2.292431 18 6 0 0.538589 9.448511 2.268187 19 6 0 1.343685 10.156664 3.144542 20 6 0 2.093880 9.443099 4.035544 21 6 0 2.584510 7.821474 6.499729 22 6 0 2.229480 7.105356 7.620683 23 6 0 1.796159 5.502945 9.373471 24 6 0 1.660165 6.848507 9.749190 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084696 6.438180 12.147082 27 6 0 0.722414 6.908535 13.395451 28 6 0 0.550625 8.280952 13.594277 29 6 0 0.744798 9.175770 12.537572 30 6 0 1.106508 8.695417 11.294134 31 6 0 0.175603 8.770774 14.882160 32 1 0 5.055377 8.089314 0.490451 33 1 0 4.634182 5.108351 3.353481 34 1 0 1.258245 6.267567 3.202141 35 1 0 -0.146277 9.934188 1.579240 36 1 0 2.592007 8.895555 6.618912 37 1 0 1.648502 4.628800 9.985847 38 1 0 1.217919 5.374851 12.012019 39 1 0 0.573464 6.221115 14.214745 40 1 0 0.611149 10.235624 12.696360 41 1 0 1.258257 9.376602 10.470348 42 1 0 4.713462 8.545381 5.033828 43 1 0 5.020855 6.851107 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094445 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801019 4.446991 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440430 4.153934 4.669824 7 N 6.484102 5.219801 3.475084 4.011207 4.631694 8 N 5.302514 5.311675 3.618895 2.865077 3.618254 9 N 2.598338 7.657678 4.713122 4.189885 4.254700 10 N 9.320712 14.630169 11.545488 11.681202 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108186 12 C 5.568777 5.288829 4.852253 3.001832 3.659859 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517827 16 C 5.042422 2.343233 3.623847 2.777728 2.479380 17 C 6.331792 1.348976 4.079336 4.160385 3.809967 18 C 7.063956 2.369917 3.618503 5.045656 4.812860 19 C 6.728437 3.629000 2.369992 4.887896 4.848997 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843060 2.389684 2.694991 22 C 1.766721 6.672465 4.150847 2.852211 2.984230 23 C 1.677169 8.417658 6.559731 4.407527 4.361107 24 C 2.557299 8.559289 6.029033 4.879373 4.869718 25 C 3.983313 9.786921 7.035962 6.335608 6.300967 26 C 4.663072 10.853582 8.384119 7.272156 7.203751 27 C 6.038597 12.030160 9.399862 8.609981 8.533384 28 C 6.743146 12.242459 9.258688 9.102423 9.042737 29 C 6.300893 11.314097 8.061835 8.380999 8.349509 30 C 4.997514 10.058771 6.859173 7.001856 6.986977 31 C 8.165207 13.551535 10.503886 10.525428 10.457909 32 H 8.268945 5.376999 5.227163 5.589710 6.057401 33 H 5.025475 5.672009 5.465882 2.679094 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977880 35 H 8.059592 2.575746 4.533453 6.083285 5.788433 36 H 3.747909 6.102809 2.177335 3.367554 3.651763 37 H 2.408143 9.189113 7.623825 5.177872 5.087104 38 H 4.369674 10.880101 8.761948 7.110182 7.027741 39 H 6.720190 12.879678 10.420689 9.387536 9.294459 40 H 7.134681 11.674679 8.199941 9.014103 8.994655 41 H 4.954285 9.394962 5.925361 6.578603 6.595291 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902825 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940323 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636938 12.034579 16 C 4.138499 3.715697 3.435967 5.579976 12.900101 17 C 4.757620 4.279877 4.388759 6.621084 13.697103 18 C 5.457351 4.463565 4.867596 6.861515 13.678170 19 C 5.528345 4.018033 4.466449 6.153800 12.905082 20 C 4.937298 3.327857 3.468024 5.039968 12.100742 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453267 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264088 9.270737 8.353271 2.431061 5.370234 26 C 11.271640 10.439895 9.438712 3.704820 4.818496 27 C 12.585970 11.655286 10.702911 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118426 10.814718 10.087310 4.204672 3.500453 30 C 10.750620 9.497900 8.738880 2.823651 4.818274 31 C 14.378693 13.174992 12.377796 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785937 13.125080 35 H 6.247531 5.344452 5.863536 7.794854 14.368365 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186287 8.838224 7.655903 3.329687 7.685672 38 H 11.130222 10.506571 9.414436 4.059818 5.615680 39 H 13.390376 12.561753 11.559316 5.803116 3.480517 40 H 12.604774 11.152694 10.534839 4.841859 3.482035 41 H 10.143302 8.746375 8.095661 2.463096 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000113 3.234047 2.078033 4.612353 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662939 4.679196 3.815961 2.384400 18 C 4.847222 5.426262 5.059107 4.341026 2.785909 19 C 4.739897 5.333786 4.410251 3.854824 2.432270 20 C 4.280814 4.464008 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771310 5.503599 3.564747 2.556191 3.607864 23 C 8.788091 7.188157 5.609754 4.707551 5.824912 24 C 8.969160 7.608758 5.669434 4.773104 5.746760 25 C 10.325552 9.034232 6.989850 6.140868 7.021118 26 C 11.443652 10.009223 8.100953 7.267671 8.221872 27 C 12.702160 11.329638 9.336439 8.525509 9.416479 28 C 12.948793 11.758385 9.598529 8.809876 9.571110 29 C 11.978231 10.947595 8.687381 7.912679 8.567755 30 C 10.639304 9.577760 7.348189 6.542540 7.240135 31 C 14.318570 13.165932 10.970746 10.203242 10.923961 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495485 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198189 2.903873 2.186902 2.666431 37 H 9.626533 7.915496 6.516599 5.651036 6.785039 38 H 11.429016 9.850310 8.137412 7.309230 8.353967 39 H 13.575315 12.117799 10.211559 9.408159 10.342655 40 H 12.356509 11.480371 9.142532 8.407969 8.942002 41 H 9.923325 9.026057 6.718906 5.936231 6.510570 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087941 2.150461 3.469200 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812688 2.399293 1.384795 0.000000 20 C 2.389020 2.706917 2.354254 1.365962 0.000000 21 C 3.549833 4.677063 4.973831 4.272006 2.990417 22 C 4.495400 5.665600 6.082656 5.489166 4.282131 23 C 6.431177 7.629158 8.223991 7.788542 6.641304 24 C 6.545369 7.634431 7.998960 7.393608 6.290132 25 C 7.850303 8.852055 9.098710 8.430213 7.405385 26 C 8.961213 10.000746 10.341803 9.743712 8.708906 27 C 10.185900 11.163506 11.414959 10.771140 9.793508 28 C 10.427602 11.304066 11.386117 10.646323 9.752005 29 C 9.496604 10.307794 10.275076 9.463077 8.612547 30 C 8.173993 9.041141 9.075098 8.282955 7.363496 31 C 11.786424 12.615661 12.637382 11.876733 11.035438 32 H 4.728557 4.847660 5.040748 5.009470 4.813614 33 H 4.036838 5.143752 6.065372 6.029634 5.070343 34 H 1.079263 2.126908 3.392430 3.890461 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287614 8.493301 9.166449 8.800775 7.666938 38 H 8.996794 10.104614 10.582932 10.075400 8.996783 39 H 11.060545 12.062843 12.374875 11.774174 10.784664 40 H 9.915982 10.629746 10.458088 9.580192 8.822490 41 H 7.515769 8.313489 8.233987 7.367715 6.489175 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376739 0.000000 23 C 3.775642 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971426 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537751 4.960498 3.745548 2.413854 30 C 5.092602 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241740 6.585050 7.952690 35 H 6.010988 7.081352 9.173822 8.918113 9.959515 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183759 4.827187 2.704201 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936895 6.179002 5.902888 4.610728 3.394510 41 H 4.465779 3.771262 4.061735 2.659486 2.142594 42 H 2.684277 3.864668 6.049758 5.868274 7.063598 43 H 2.812449 3.524694 5.229452 5.430410 6.752140 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424556 13.664108 13.857842 12.841130 11.518702 33 H 9.575735 10.926287 11.472347 10.771199 9.400293 34 H 8.948251 10.227489 10.609003 9.791402 8.449724 35 H 11.198957 12.228330 12.148250 11.020629 9.873358 36 H 6.234688 7.305143 7.293881 6.206548 4.909630 37 H 2.874486 4.204787 5.250173 5.291779 4.306129 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258730 9.408745 9.522627 8.511983 7.226622 43 H 7.750201 9.004277 9.370710 8.570122 7.244701 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994208 5.009016 3.572624 0.000000 35 H 13.357576 5.625498 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580218 10.665106 7.289206 6.989744 10.101456 38 H 4.566884 12.443509 9.311936 8.855084 11.466972 39 H 2.665426 14.557952 11.648808 11.033971 13.189424 40 H 2.667060 13.165942 11.391361 10.310403 11.146969 41 H 4.582931 10.755165 8.959053 7.905247 9.018615 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585520 2.201673 0.000000 39 H 8.302037 4.644863 2.446117 0.000000 40 H 6.531077 6.313435 4.946071 4.292225 0.000000 41 H 4.104127 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018267 8.424145 10.335910 8.854394 43 H 3.371641 6.048262 7.698160 9.818796 9.106268 41 42 43 41 H 0.000000 42 H 6.495007 0.000000 43 H 6.738156 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426766615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074856344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000035 -0.000020 0.000011 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2461 2427. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2705 1701. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001163 -0.000000201 -0.000000454 2 9 -0.000001807 0.000002756 0.000000615 3 9 0.000000912 -0.000000026 0.000000349 4 8 -0.000001614 0.000000080 -0.000000594 5 1 -0.000001701 0.000000681 -0.000000350 6 7 -0.000002451 -0.000000380 -0.000001157 7 7 -0.000000896 -0.000000589 -0.000000640 8 7 -0.000001253 -0.000000742 -0.000000844 9 7 0.000000638 -0.000000381 0.000000135 10 7 0.000003673 -0.000000756 0.000001080 11 6 -0.000001649 -0.000000394 -0.000000838 12 6 -0.000002176 -0.000000601 -0.000001129 13 6 -0.000000656 -0.000000899 -0.000000670 14 6 -0.000000751 -0.000000083 -0.000000215 15 6 -0.000000458 0.000000708 0.000000222 16 6 -0.000001246 0.000001417 0.000000191 17 6 -0.000001131 0.000002023 0.000000581 18 6 -0.000000357 0.000001944 0.000000812 19 6 0.000000536 0.000001929 0.000000933 20 6 0.000000386 0.000000571 0.000000557 21 6 -0.000000016 -0.000000180 0.000000042 22 6 -0.000000051 -0.000000175 -0.000000237 23 6 -0.000000540 -0.000000338 -0.000000476 24 6 0.000000399 -0.000000341 -0.000000087 25 6 0.000001096 -0.000000482 0.000000177 26 6 0.000000861 -0.000000591 0.000000032 27 6 0.000001519 -0.000000643 0.000000271 28 6 0.000002429 -0.000000623 0.000000645 29 6 0.000002657 -0.000000499 0.000000830 30 6 0.000001990 -0.000000411 0.000000592 31 6 0.000003126 -0.000000712 0.000000840 32 1 -0.000001611 -0.000000238 -0.000000743 33 1 -0.000002598 -0.000000667 -0.000001340 34 1 -0.000001930 0.000001451 -0.000000050 35 1 -0.000000162 0.000002744 0.000001227 36 1 0.000000725 -0.000000253 0.000000175 37 1 -0.000000900 -0.000000386 -0.000000586 38 1 0.000000155 -0.000000640 -0.000000251 39 1 0.000001340 -0.000000782 0.000000140 40 1 0.000003370 -0.000000442 0.000001100 41 1 0.000002170 -0.000000301 0.000000705 42 1 0.000000031 -0.000001136 -0.000000540 43 1 -0.000000892 -0.000001414 -0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001156 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 0.000000040 Search for a local minimum. Step number 178 out of a maximum of 236 All quantities 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= 0.00D+00 DEPred=-1.94D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.07572735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92721 0.07279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 -0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 -0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 -0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 0.00000 -0.00000 0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 -0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 -0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 -0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 -0.00000 0.00000 0.00000 2.05240 R30 2.58129 0.00000 -0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 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1.78885 A4 1.78508 0.00000 -0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 -0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 -0.00000 -0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 0.00000 -0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 -0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 -0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 -0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 -0.00000 0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 -0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 0.00000 0.00000 1.83135 A22 1.95249 0.00000 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0.00189 D76 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D77 -3.13308 -0.00000 0.00000 -0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00126 D79 -3.08824 0.00000 0.00000 0.00000 0.00000 -3.08824 D80 0.05441 0.00000 0.00000 0.00000 0.00000 0.05442 D81 0.06369 0.00000 0.00000 -0.00000 0.00000 0.06369 D82 -3.07684 0.00000 0.00000 -0.00000 0.00000 -3.07684 D83 -3.13845 -0.00000 -0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 -0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 -0.00000 0.00000 -3.13497 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D93 3.13650 0.00000 -0.00000 0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 -0.00000 0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.256076D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233340 5.344308 7.762073 2 9 0 -0.192798 7.364508 1.408821 3 9 0 2.988640 10.101255 4.849802 4 8 0 2.753303 5.899695 5.089460 5 1 0 1.810214 5.708273 5.017222 6 7 0 4.879504 6.223221 1.535623 7 7 0 4.822762 8.231661 2.565763 8 7 0 4.702744 7.230415 3.465414 9 7 0 1.899193 7.717134 8.766761 10 7 0 -0.129061 9.168655 15.927188 11 6 0 4.929758 7.575333 1.428895 12 6 0 4.726990 6.045085 2.832379 13 6 0 4.435481 7.514591 4.850576 14 6 0 2.939401 7.292768 5.172214 15 6 0 2.056325 8.057334 4.144990 16 6 0 1.276532 7.346203 3.234054 17 6 0 0.555198 8.056950 2.292429 18 6 0 0.538591 9.448512 2.268185 19 6 0 1.343686 10.156665 3.144541 20 6 0 2.093880 9.443099 4.035543 21 6 0 2.584508 7.821474 6.499729 22 6 0 2.229478 7.105357 7.620683 23 6 0 1.796157 5.502946 9.373471 24 6 0 1.660164 6.848508 9.749190 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084699 6.438180 12.147082 27 6 0 0.722418 6.908535 13.395452 28 6 0 0.550626 8.280952 13.594278 29 6 0 0.744796 9.175770 12.537572 30 6 0 1.106505 8.695417 11.294134 31 6 0 0.175605 8.770773 14.882161 32 1 0 5.055379 8.089313 0.490452 33 1 0 4.634181 5.108350 3.353483 34 1 0 1.258245 6.267567 3.202139 35 1 0 -0.146274 9.934189 1.579236 36 1 0 2.592005 8.895555 6.618912 37 1 0 1.648501 4.628801 9.985846 38 1 0 1.217925 5.374851 12.012019 39 1 0 0.573471 6.221115 14.214746 40 1 0 0.611145 10.235624 12.696360 41 1 0 1.258252 9.376602 10.470347 42 1 0 4.713461 8.545380 5.033829 43 1 0 5.020853 6.851107 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094446 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446991 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153933 4.669823 7 N 6.484101 5.219800 3.475086 4.011207 4.631694 8 N 5.302513 5.311675 3.618896 2.865076 3.618253 9 N 2.598338 7.657679 4.713120 4.189885 4.254702 10 N 9.320711 14.630174 11.545488 11.681201 11.608720 11 C 7.235834 5.126931 4.674486 4.576512 5.108186 12 C 5.568776 5.288828 4.852254 3.001831 3.659858 13 C 4.246925 5.769677 2.963812 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609042 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479379 17 C 6.331793 1.348976 4.079336 4.160384 3.809967 18 C 7.063956 2.369917 3.618503 5.045656 4.812860 19 C 6.728438 3.629001 2.369992 4.887896 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672466 4.150845 2.852210 2.984231 23 C 1.677169 8.417660 6.559729 4.407526 4.361108 24 C 2.557299 8.559292 6.029031 4.879373 4.869719 25 C 3.983313 9.786924 7.035961 6.335607 6.300968 26 C 4.663071 10.853586 8.384117 7.272155 7.203752 27 C 6.038597 12.030165 9.399860 8.609980 8.533386 28 C 6.743145 12.242463 9.258687 9.102422 9.042739 29 C 6.300893 11.314100 8.061835 8.380999 8.349510 30 C 4.997514 10.058773 6.859172 7.001856 6.986978 31 C 8.165206 13.551539 10.503885 10.525427 10.457910 32 H 8.268944 5.376997 5.227165 5.589710 6.057400 33 H 5.025473 5.672009 5.465883 2.679094 3.332075 34 H 4.753548 2.554367 4.517325 2.435674 1.977879 35 H 8.059593 2.575745 4.533453 6.083285 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189115 7.623823 5.177872 5.087105 38 H 4.369673 10.880105 8.761946 7.110181 7.027743 39 H 6.720189 12.879683 10.420687 9.387536 9.294460 40 H 7.134681 11.674681 8.199940 9.014103 8.994656 41 H 4.954285 9.394963 5.925361 6.578603 6.595292 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280273 13.505514 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311252 13 C 3.585207 2.425809 1.439048 4.670149 12.093895 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190224 2.854673 4.636938 12.034580 16 C 4.138498 3.715696 3.435967 5.579977 12.900103 17 C 4.757620 4.279876 4.388758 6.621085 13.697107 18 C 5.457351 4.463564 4.867596 6.861516 13.678174 19 C 5.528346 4.018034 4.466450 6.153801 12.905085 20 C 4.937299 3.327858 3.468024 5.039968 12.100743 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791882 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752103 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353270 2.431061 5.370234 26 C 11.271638 10.439894 9.438710 3.704820 4.818496 27 C 12.585968 11.655285 10.702909 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814719 10.087309 4.204672 3.500453 30 C 10.750620 9.497900 8.738880 2.823651 4.818274 31 C 14.378692 13.174991 12.377795 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986573 4.119275 3.586219 5.785938 13.125082 35 H 6.247530 5.344451 5.863535 7.794856 14.368370 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685671 38 H 11.130219 10.506569 9.414432 4.059817 5.615680 39 H 13.390373 12.561751 11.559313 5.803115 3.480517 40 H 12.604774 11.152695 10.534839 4.841860 3.482035 41 H 10.143303 8.746376 8.095661 2.463096 5.634269 42 H 4.202076 2.490325 2.046747 4.747724 11.937493 43 H 4.000113 3.234047 2.078033 4.612352 11.872690 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709435 3.552529 2.554301 1.394127 17 C 4.484911 4.662939 4.679196 3.815961 2.384400 18 C 4.847221 5.426262 5.059106 4.341026 2.785909 19 C 4.739898 5.333787 4.410251 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503598 3.564746 2.556191 3.607864 23 C 8.788090 7.188155 5.609752 4.707550 5.824912 24 C 8.969160 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034231 6.989849 6.140868 7.021119 26 C 11.443650 10.009221 8.100951 7.267670 8.221873 27 C 12.702158 11.329636 9.336436 8.525508 9.416480 28 C 12.948793 11.758383 9.598527 8.809875 9.571111 29 C 11.978231 10.947595 8.687381 7.912679 8.567756 30 C 10.639304 9.577759 7.348188 6.542540 7.240136 31 C 14.318569 13.165931 10.970745 10.203242 10.923962 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840908 3.309342 3.996040 34 H 4.281899 3.495485 3.790415 2.785412 2.174664 35 H 5.599366 6.359575 6.127692 5.422913 3.867443 36 H 5.843316 5.198189 2.903873 2.186902 2.666431 37 H 9.626532 7.915494 6.516597 5.651035 6.785039 38 H 11.429014 9.850307 8.137409 7.309228 8.353968 39 H 13.575313 12.117796 10.211556 9.408158 10.342656 40 H 12.356510 11.480371 9.142532 8.407969 8.942003 41 H 9.923326 9.026057 6.718906 5.936231 6.510571 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489168 4.282132 23 C 6.431178 7.629159 8.223993 7.788543 6.641304 24 C 6.545370 7.634432 7.998961 7.393609 6.290133 25 C 7.850305 8.852057 9.098712 8.430215 7.405385 26 C 8.961215 10.000749 10.341806 9.743714 8.708906 27 C 10.185903 11.163509 11.414962 10.771143 9.793509 28 C 10.427604 11.304069 11.386120 10.646326 9.752006 29 C 9.496605 10.307796 10.275078 9.463079 8.612548 30 C 8.173994 9.041143 9.075100 8.282957 7.363496 31 C 11.786427 12.615664 12.637385 11.876736 11.035440 32 H 4.728557 4.847659 5.040747 5.009471 4.813615 33 H 4.036837 5.143752 6.065372 6.029635 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948192 4.854925 4.842634 3.901276 2.687327 37 H 7.287615 8.493302 9.166450 8.800776 7.666938 38 H 8.996796 10.104617 10.582935 10.075403 8.996783 39 H 11.060548 12.062846 12.374879 11.774177 10.784665 40 H 9.915984 10.629747 10.458090 9.580194 8.822491 41 H 7.515770 8.313490 8.233988 7.367716 6.489176 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272769 33 H 4.632608 5.289577 6.667108 7.264846 8.713822 34 H 3.879136 4.600947 6.241741 6.585051 7.952692 35 H 6.010988 7.081353 9.173824 8.918116 9.959518 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684277 3.864667 6.049757 5.868273 7.063597 43 H 2.812449 3.524693 5.229450 5.430407 6.752138 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664107 13.857841 12.841130 11.518703 33 H 9.575732 10.926285 11.472345 10.771198 9.400292 34 H 8.948253 10.227492 10.609005 9.791404 8.449726 35 H 11.198962 12.228335 12.148254 11.020632 9.873361 36 H 6.234688 7.305142 7.293881 6.206549 4.909630 37 H 2.874486 4.204787 5.250172 5.291778 4.306129 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258727 9.408742 9.522626 8.511983 7.226622 43 H 7.750197 9.004273 9.370708 8.570121 7.244700 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994210 5.009015 3.572623 0.000000 35 H 13.357581 5.625497 7.020642 4.248600 0.000000 36 H 8.610218 6.654040 5.401520 4.512158 5.828831 37 H 6.580217 10.665105 7.289204 6.989745 10.101458 38 H 4.566884 12.443507 9.311932 8.855087 11.466977 39 H 2.665426 14.557950 11.648804 11.033974 13.189430 40 H 2.667060 13.165943 11.391361 10.310405 11.146972 41 H 4.582931 10.755166 8.959053 7.905248 9.018617 42 H 10.845856 4.578993 3.826620 4.525709 6.122093 43 H 10.746820 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104127 4.788387 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424142 10.335907 8.854395 43 H 3.371640 6.048260 7.698156 9.818792 9.106268 41 42 43 41 H 0.000000 42 H 6.495008 0.000000 43 H 6.738156 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427158499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075248219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2842 2686. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 2 cycles NFock= 2 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001130 -0.000000256 -0.000000574 2 9 -0.000001772 0.000002811 0.000000671 3 9 0.000000840 -0.000000093 0.000000253 4 8 -0.000001588 0.000000050 -0.000000584 5 1 -0.000001731 0.000000681 -0.000000342 6 7 -0.000002457 -0.000000373 -0.000001121 7 7 -0.000000907 -0.000000577 -0.000000667 8 7 -0.000001240 -0.000000749 -0.000000820 9 7 0.000000629 -0.000000207 0.000000104 10 7 0.000003673 -0.000000762 0.000001057 11 6 -0.000001649 -0.000000388 -0.000000832 12 6 -0.000002175 -0.000000627 -0.000001173 13 6 -0.000000663 -0.000000898 -0.000000693 14 6 -0.000000678 -0.000000065 -0.000000308 15 6 -0.000000582 0.000000847 0.000000091 16 6 -0.000001249 0.000001446 0.000000227 17 6 -0.000001112 0.000002057 0.000000560 18 6 -0.000000223 0.000002192 0.000000944 19 6 0.000000504 0.000001266 0.000000918 20 6 0.000000371 0.000000845 0.000000549 21 6 0.000000035 -0.000000130 -0.000000129 22 6 -0.000000081 -0.000000251 -0.000000173 23 6 -0.000000562 -0.000000348 -0.000000358 24 6 0.000000375 -0.000000495 0.000000068 25 6 0.000001088 -0.000000465 0.000000187 26 6 0.000000846 -0.000000593 0.000000046 27 6 0.000001514 -0.000000693 0.000000253 28 6 0.000002431 -0.000000615 0.000000632 29 6 0.000002674 -0.000000476 0.000000809 30 6 0.000002002 -0.000000401 0.000000597 31 6 0.000003110 -0.000000686 0.000000916 32 1 -0.000001611 -0.000000237 -0.000000741 33 1 -0.000002598 -0.000000667 -0.000001336 34 1 -0.000001926 0.000001447 -0.000000055 35 1 -0.000000150 0.000002720 0.000001262 36 1 0.000000722 -0.000000179 0.000000189 37 1 -0.000000914 -0.000000425 -0.000000564 38 1 0.000000147 -0.000000648 -0.000000251 39 1 0.000001329 -0.000000783 0.000000146 40 1 0.000003376 -0.000000436 0.000001106 41 1 0.000002181 -0.000000290 0.000000697 42 1 0.000000031 -0.000001121 -0.000000531 43 1 -0.000000877 -0.000001429 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001156 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 0.000000024 Search for a local minimum. Step number 179 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 Trust test= 0.00D+00 RLast= 7.04D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-8.41139713D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58129 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 -0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 -0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 -0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 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0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 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-0.00005 -0.00005 0.06364 D82 -3.07684 -0.00000 0.00000 -0.00005 -0.00005 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000034 0.000004 NO Predicted change in Energy=-6.170278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233363 5.344307 7.762078 2 9 0 -0.192816 7.364485 1.408848 3 9 0 2.988638 10.101255 4.849796 4 8 0 2.753325 5.899693 5.089463 5 1 0 1.810237 5.708266 5.017230 6 7 0 4.879502 6.223234 1.535612 7 7 0 4.822750 8.231674 2.565752 8 7 0 4.702748 7.230426 3.465405 9 7 0 1.899204 7.717133 8.766762 10 7 0 -0.129086 9.168661 15.927176 11 6 0 4.929743 7.575347 1.428884 12 6 0 4.726999 6.045097 2.832370 13 6 0 4.435492 7.514600 4.850569 14 6 0 2.939415 7.292768 5.172215 15 6 0 2.056327 8.057328 4.144996 16 6 0 1.276530 7.346191 3.234068 17 6 0 0.555184 8.056932 2.292449 18 6 0 0.538569 9.448494 2.268202 19 6 0 1.343668 10.156653 3.144550 20 6 0 2.093874 9.443093 4.035547 21 6 0 2.584524 7.821474 6.499730 22 6 0 2.229495 7.105356 7.620685 23 6 0 1.796174 5.502945 9.373473 24 6 0 1.660174 6.848506 9.749190 25 6 0 1.279219 7.323970 11.084325 26 6 0 1.084642 6.438177 12.147067 27 6 0 0.722354 6.908533 13.395434 28 6 0 0.550615 8.280955 13.594271 29 6 0 0.744845 9.175777 12.537580 30 6 0 1.106560 8.695422 11.294144 31 6 0 0.175586 8.770778 14.882152 32 1 0 5.055353 8.089327 0.490440 33 1 0 4.634202 5.108361 3.353474 34 1 0 1.258248 6.267555 3.202155 35 1 0 -0.146306 9.934166 1.579260 36 1 0 2.592018 8.895554 6.618912 37 1 0 1.648523 4.628799 9.985849 38 1 0 1.217822 5.374844 12.011995 39 1 0 0.573359 6.221111 14.214717 40 1 0 0.611235 10.235634 12.696377 41 1 0 1.258353 9.376610 10.470368 42 1 0 4.713467 8.545391 5.033821 43 1 0 5.020872 6.851119 5.483608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094434 0.000000 3 F 5.628533 5.426940 0.000000 4 O 2.778792 4.936830 4.214966 0.000000 5 H 2.801016 4.446988 4.551376 0.965027 0.000000 6 N 6.822275 5.200666 5.440425 4.153934 4.669822 7 N 6.484104 5.219803 3.475076 4.011206 4.631691 8 N 5.302519 5.311680 3.618890 2.865077 3.618253 9 N 2.598337 7.657663 4.713123 4.189885 4.254698 10 N 9.320713 14.630138 11.545488 11.681201 11.608714 11 C 7.235838 5.126936 4.674477 4.576511 5.108183 12 C 5.568783 5.288835 4.852249 3.001833 3.659859 13 C 4.246931 5.769680 2.963810 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524942 3.609042 2.354482 2.456260 2.517826 16 C 5.042414 2.343233 3.623847 2.777728 2.479377 17 C 6.331782 1.348976 4.079336 4.160384 3.809964 18 C 7.063947 2.369917 3.618503 5.045656 4.812858 19 C 6.728432 3.629001 2.369991 4.887896 4.848996 20 C 5.541348 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817176 2.843061 2.389684 2.694991 22 C 1.766720 6.672455 4.150848 2.852211 2.984228 23 C 1.677169 8.417640 6.559732 4.407527 4.361102 24 C 2.557299 8.559270 6.029035 4.879373 4.869715 25 C 3.983313 9.786898 7.035963 6.335608 6.300963 26 C 4.663072 10.853538 8.384123 7.272155 7.203738 27 C 6.038598 12.030115 9.399865 8.609980 8.533373 28 C 6.743146 12.242432 9.258688 9.102423 9.042733 29 C 6.300894 11.314091 8.061832 8.381000 8.349513 30 C 4.997515 10.058769 6.859170 7.001857 6.986982 31 C 8.165207 13.551505 10.503886 10.525428 10.457904 32 H 8.268946 5.377001 5.227154 5.589708 6.057396 33 H 5.025483 5.672016 5.465880 2.679097 3.332078 34 H 4.753539 2.554367 4.517325 2.435674 1.977876 35 H 8.059582 2.575746 4.533453 6.083285 5.788431 36 H 3.747909 6.102806 2.177337 3.367554 3.651764 37 H 2.408142 9.189094 7.623826 5.177871 5.087099 38 H 4.369674 10.880041 8.761955 7.110182 7.027721 39 H 6.720190 12.879620 10.420693 9.387535 9.294442 40 H 7.134682 11.674686 8.199935 9.014104 8.994663 41 H 4.954286 9.394981 5.925355 6.578604 6.595305 42 H 4.882749 6.213419 2.330153 3.293170 4.059347 43 H 3.902834 6.636999 3.885238 2.490447 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962628 6.874911 6.016737 0.000000 10 N 15.520265 14.280276 13.505522 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940323 15.437969 12 C 1.317790 2.204852 1.343997 6.783004 14.311260 13 C 3.585207 2.425809 1.439048 4.670155 12.093904 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636932 12.034569 16 C 4.138502 3.715697 3.435971 5.579966 12.900083 17 C 4.757623 4.279878 4.388762 6.621071 13.697078 18 C 5.457352 4.463563 4.867598 6.861503 13.678144 19 C 5.528343 4.018030 4.466449 6.153791 12.905064 20 C 4.937295 3.327852 3.468022 5.039963 12.100731 21 C 5.697698 4.544679 3.747445 2.370650 9.902289 22 C 6.695431 5.791883 4.837249 1.340468 8.877946 23 C 8.453272 7.934179 6.807175 2.298117 7.752104 24 C 8.844089 7.969744 6.992072 1.332971 6.837549 25 C 10.264092 9.270740 8.353277 2.431061 5.370234 26 C 11.271652 10.439908 9.438729 3.704821 4.818496 27 C 12.585980 11.655298 10.702927 4.843905 3.498978 28 C 12.976315 11.827164 10.997170 5.043950 2.586979 29 C 12.118423 10.814711 10.087306 4.204670 3.500453 30 C 10.750616 9.497892 8.738875 2.823649 4.818274 31 C 14.378698 13.174994 12.377803 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602241 14.045388 34 H 3.986579 4.119278 3.586224 5.785927 13.125062 35 H 6.247532 5.344452 5.863538 7.794840 14.368333 36 H 6.181733 4.673865 4.143965 2.545963 9.701689 37 H 9.186292 8.838227 7.655909 3.329687 7.685675 38 H 11.130241 10.506593 9.414462 4.059820 5.615680 39 H 13.390391 12.561770 11.559337 5.803117 3.480517 40 H 12.604766 11.152680 10.534827 4.841857 3.482036 41 H 10.143291 8.746357 8.095645 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747730 11.937503 43 H 4.000112 3.234048 2.078033 4.612363 11.872707 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546257 0.000000 15 C 3.983227 3.592291 2.540239 1.555498 0.000000 16 C 4.081320 3.709440 3.552531 2.554301 1.394127 17 C 4.484913 4.662943 4.679198 3.815962 2.384400 18 C 4.847221 5.426264 5.059108 4.341026 2.785909 19 C 4.739893 5.333786 4.410252 3.854824 2.432271 20 C 4.280809 4.464007 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424746 22 C 6.771310 5.503602 3.564751 2.556191 3.607859 23 C 8.788095 7.188164 5.609761 4.707551 5.824905 24 C 8.969163 7.608764 5.669441 4.773104 5.746753 25 C 10.325554 9.034239 6.989858 6.140868 7.021110 26 C 11.443662 10.009239 8.100973 7.267673 8.221858 27 C 12.702169 11.329653 9.336458 8.525510 9.416465 28 C 12.948795 11.758391 9.598536 8.809875 9.571101 29 C 11.978225 10.947594 8.687377 7.912676 8.567751 30 C 10.639298 9.577757 7.348183 6.542538 7.240133 31 C 14.318572 13.165939 10.970754 10.203241 10.923951 32 H 1.077326 3.125913 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281903 3.495492 3.790418 2.785412 2.174665 35 H 5.599367 6.359579 6.127694 5.422913 3.867443 36 H 5.843313 5.198188 2.903872 2.186902 2.666430 37 H 9.626536 7.915502 6.516605 5.651035 6.785033 38 H 11.429034 9.850334 8.137443 7.309234 8.353950 39 H 13.575330 12.117819 10.211585 9.408162 10.342638 40 H 12.356498 11.480363 9.142520 8.407965 8.942002 41 H 9.923310 9.026046 6.718886 5.936227 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844048 43 H 4.119903 2.786593 1.087940 2.150461 3.469200 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812688 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365962 0.000000 21 C 3.549830 4.677059 4.973827 4.272004 2.990416 22 C 4.495392 5.665591 6.082648 5.489161 4.282128 23 C 6.431165 7.629143 8.223978 7.788533 6.641299 24 C 6.545356 7.634415 7.998945 7.393598 6.290127 25 C 7.850289 8.852037 9.098691 8.430200 7.405377 26 C 8.961186 10.000710 10.341768 9.743689 8.708893 27 C 10.185873 11.163470 11.414923 10.771116 9.793495 28 C 10.427585 11.304043 11.386094 10.646307 9.751996 29 C 9.496599 10.307788 10.275069 9.463071 8.612543 30 C 8.173991 9.041140 9.075095 8.282952 7.363493 31 C 11.786407 12.615637 12.637357 11.876716 11.035428 32 H 4.728557 4.847660 5.040745 5.009464 4.813608 33 H 4.036844 5.143757 6.065376 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948190 4.854922 4.842631 3.901274 2.687326 37 H 7.287602 8.493285 9.166435 8.800766 7.666932 38 H 8.996758 10.104567 10.582887 10.075372 8.996768 39 H 11.060511 12.062796 12.374830 11.774144 10.784648 40 H 9.915986 10.629751 10.458092 9.580193 8.822489 41 H 7.515781 8.313505 8.234001 7.367724 6.489178 42 H 4.060754 5.004501 5.088616 4.185815 2.943584 43 H 4.396092 5.619595 6.097231 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376739 0.000000 23 C 3.775642 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773207 7.727941 6.606858 5.678594 4.211265 32 H 6.502946 7.732662 9.809174 9.939383 11.272770 33 H 4.632612 5.289583 6.667120 7.264856 8.713833 34 H 3.879133 4.600939 6.241727 6.585037 7.952676 35 H 6.010984 7.081343 9.173806 8.918095 9.959493 36 H 1.080699 2.083214 4.441933 3.854527 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827189 2.704200 2.736356 2.159499 39 H 8.131849 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864671 6.049765 5.868281 7.063606 43 H 2.812451 3.524701 5.229465 5.430422 6.752154 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424564 13.664115 13.857841 12.841122 11.518695 33 H 9.575754 10.926305 11.472356 10.771200 9.400293 34 H 8.948223 10.227462 10.608986 9.791398 8.449723 35 H 11.198916 12.228287 12.148222 11.020621 9.873355 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874487 4.204789 5.250177 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258753 9.408766 9.522635 8.511976 7.226613 43 H 7.750233 9.004307 9.370725 8.570119 7.244696 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891973 4.154575 0.000000 34 H 11.994190 5.009018 3.572632 0.000000 35 H 13.357546 5.625496 7.020647 4.248599 0.000000 36 H 8.610217 6.654036 5.401522 4.512156 5.828827 37 H 6.580221 10.665108 7.289215 6.989731 10.101439 38 H 4.566884 12.443524 9.311963 8.855046 11.466919 39 H 2.665426 14.557963 11.648831 11.033936 13.189370 40 H 2.667060 13.165929 11.391357 10.310408 11.146974 41 H 4.582931 10.755150 8.959045 7.905260 9.018633 42 H 10.845865 4.578994 3.826620 4.525712 6.122097 43 H 10.746837 5.144519 2.779242 4.438796 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671269 7.018273 8.424181 10.335939 8.854377 43 H 3.371641 6.048274 7.698208 9.818836 9.106254 41 42 43 41 H 0.000000 42 H 6.494981 0.000000 43 H 6.738132 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356110 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429806683 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077896393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000050 -0.000028 0.000016 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3203 1102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2165 1818. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001164 -0.000000226 -0.000000547 2 9 -0.000001773 0.000002787 0.000000639 3 9 0.000001007 0.000000039 0.000000446 4 8 -0.000001536 0.000000080 -0.000000577 5 1 -0.000001754 0.000000679 -0.000000342 6 7 -0.000002474 -0.000000372 -0.000001194 7 7 -0.000000839 -0.000000613 -0.000000611 8 7 -0.000001329 -0.000000793 -0.000000950 9 7 0.000000657 -0.000000343 0.000000086 10 7 0.000003693 -0.000000763 0.000001061 11 6 -0.000001659 -0.000000366 -0.000000832 12 6 -0.000002109 -0.000000559 -0.000001016 13 6 -0.000000701 -0.000000926 -0.000000650 14 6 -0.000000774 -0.000000013 -0.000000259 15 6 -0.000000515 0.000000524 0.000000163 16 6 -0.000001244 0.000001484 0.000000173 17 6 -0.000001057 0.000002229 0.000000655 18 6 -0.000000274 0.000001947 0.000000929 19 6 0.000000357 0.000001636 0.000000737 20 6 0.000000302 0.000000631 0.000000472 21 6 0.000000029 -0.000000238 -0.000000115 22 6 -0.000000075 -0.000000184 -0.000000072 23 6 -0.000000522 -0.000000413 -0.000000475 24 6 0.000000360 -0.000000250 -0.000000066 25 6 0.000001088 -0.000000422 0.000000206 26 6 0.000000855 -0.000000605 0.000000043 27 6 0.000001527 -0.000000648 0.000000283 28 6 0.000002442 -0.000000647 0.000000642 29 6 0.000002652 -0.000000481 0.000000809 30 6 0.000001997 -0.000000432 0.000000552 31 6 0.000003087 -0.000000690 0.000000891 32 1 -0.000001606 -0.000000241 -0.000000758 33 1 -0.000002612 -0.000000681 -0.000001339 34 1 -0.000001936 0.000001482 -0.000000048 35 1 -0.000000123 0.000002729 0.000001265 36 1 0.000000725 -0.000000185 0.000000201 37 1 -0.000000914 -0.000000436 -0.000000543 38 1 0.000000175 -0.000000655 -0.000000257 39 1 0.000001346 -0.000000783 0.000000152 40 1 0.000003363 -0.000000434 0.000001106 41 1 0.000002161 -0.000000308 0.000000711 42 1 0.000000033 -0.000001119 -0.000000533 43 1 -0.000000868 -0.000001421 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001156 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 0.000000033 Search for a local minimum. Step number 180 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 2.09D-11 DEPred=-6.17D-12 R=-3.39D+00 Trust test=-3.39D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.40724995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827660D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 -0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 -0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 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2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 0.00000 0.00000 3.03192 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00001 0.00001 1.75961 D21 -0.34794 0.00000 0.00000 0.00001 0.00001 -0.34793 D22 -2.44059 0.00000 0.00000 0.00001 0.00001 -2.44058 D23 -1.24438 0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06884 -0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12383 D41 1.95881 -0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09616 -0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21106 -0.00000 0.00000 -0.00001 -0.00001 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 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-3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01158 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00001 -0.00001 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01693 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.995945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233332 5.344307 7.762072 2 9 0 -0.192793 7.364514 1.408813 3 9 0 2.988640 10.101255 4.849803 4 8 0 2.753297 5.899694 5.089459 5 1 0 1.810208 5.708274 5.017220 6 7 0 4.879507 6.223219 1.535625 7 7 0 4.822767 8.231658 2.565766 8 7 0 4.702744 7.230412 3.465417 9 7 0 1.899189 7.717134 8.766761 10 7 0 -0.129052 9.168655 15.927191 11 6 0 4.929764 7.575331 1.428898 12 6 0 4.726988 6.045082 2.832382 13 6 0 4.435478 7.514588 4.850579 14 6 0 2.939397 7.292768 5.172214 15 6 0 2.056324 8.057336 4.144988 16 6 0 1.276532 7.346206 3.234049 17 6 0 0.555201 8.056955 2.292424 18 6 0 0.538595 9.448516 2.268181 19 6 0 1.343689 10.156668 3.144539 20 6 0 2.093881 9.443100 4.035542 21 6 0 2.584504 7.821474 6.499728 22 6 0 2.229473 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084714 6.438181 12.147086 27 6 0 0.722435 6.908536 13.395457 28 6 0 0.550630 8.280951 13.594279 29 6 0 0.744784 9.175768 12.537570 30 6 0 1.106490 8.695416 11.294131 31 6 0 0.175611 8.770772 14.882164 32 1 0 5.055390 8.089310 0.490456 33 1 0 4.634175 5.108348 3.353485 34 1 0 1.258244 6.267570 3.202134 35 1 0 -0.146268 9.934194 1.579231 36 1 0 2.592002 8.895554 6.618911 37 1 0 1.648494 4.628801 9.985845 38 1 0 1.217952 5.374853 12.012026 39 1 0 0.573501 6.221117 14.214754 40 1 0 0.611122 10.235621 12.696356 41 1 0 1.258225 9.376600 10.470342 42 1 0 4.713459 8.545377 5.033832 43 1 0 5.020848 6.851104 5.483623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094450 0.000000 3 F 5.628530 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801021 4.446993 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440433 4.153934 4.669825 7 N 6.484101 5.219801 3.475088 4.011208 4.631696 8 N 5.302512 5.311674 3.618897 2.865077 3.618254 9 N 2.598338 7.657684 4.713119 4.189885 4.254702 10 N 9.320711 14.630184 11.545487 11.681202 11.608722 11 C 7.235835 5.126933 4.674489 4.576513 5.108188 12 C 5.568775 5.288827 4.852255 3.001832 3.659859 13 C 4.246924 5.769676 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524948 3.609041 2.354482 2.456260 2.517827 16 C 5.042425 2.343233 3.623847 2.777728 2.479381 17 C 6.331795 1.348976 4.079335 4.160385 3.809968 18 C 7.063958 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843058 2.389684 2.694991 22 C 1.766720 6.672469 4.150845 2.852210 2.984231 23 C 1.677169 8.417665 6.559728 4.407526 4.361109 24 C 2.557299 8.559297 6.029030 4.879373 4.869720 25 C 3.983313 9.786931 7.035960 6.335607 6.300969 26 C 4.663071 10.853600 8.384115 7.272155 7.203756 27 C 6.038596 12.030178 9.399859 8.609981 8.533389 28 C 6.743145 12.242472 9.258686 9.102423 9.042740 29 C 6.300893 11.314103 8.061835 8.380999 8.349510 30 C 4.997514 10.058775 6.859172 7.001856 6.986977 31 C 8.165206 13.551549 10.503884 10.525428 10.457912 32 H 8.268945 5.377000 5.227167 5.589711 6.057403 33 H 5.025472 5.672006 5.465883 2.679093 3.332074 34 H 4.753551 2.554367 4.517325 2.435675 1.977882 35 H 8.059595 2.575745 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177333 3.367554 3.651763 37 H 2.408143 9.189121 7.623823 5.177872 5.087106 38 H 4.369672 10.880122 8.761943 7.110181 7.027748 39 H 6.720189 12.879700 10.420685 9.387536 9.294465 40 H 7.134681 11.674680 8.199942 9.014104 8.994654 41 H 4.954285 9.394958 5.925362 6.578603 6.595289 42 H 4.882743 6.213413 2.330155 3.293170 4.059347 43 H 3.902821 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520258 14.280271 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311249 13 C 3.585207 2.425809 1.439048 4.670147 12.093892 14 C 4.258255 3.349951 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636940 12.034584 16 C 4.138498 3.715698 3.435966 5.579981 12.900110 17 C 4.757621 4.279879 4.388758 6.621089 13.697115 18 C 5.457352 4.463567 4.867596 6.861519 13.678181 19 C 5.528348 4.018037 4.466451 6.153803 12.905089 20 C 4.937300 3.327860 3.468025 5.039969 12.100746 21 C 5.697699 4.544682 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453264 7.934173 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992063 1.332971 6.837549 25 C 10.264085 9.270735 8.353268 2.431061 5.370234 26 C 11.271635 10.439890 9.438705 3.704820 4.818496 27 C 12.585965 11.655281 10.702904 4.843904 3.498978 28 C 12.976308 11.827159 10.997160 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823652 4.818274 31 C 14.378691 13.174990 12.377793 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602232 14.045373 34 H 3.986572 4.119275 3.586218 5.785942 13.125089 35 H 6.247532 5.344454 5.863535 7.794859 14.368378 36 H 6.181735 4.673870 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655900 3.329687 7.685670 38 H 11.130214 10.506562 9.414425 4.059816 5.615680 39 H 13.390369 12.561746 11.559306 5.803115 3.480517 40 H 12.604777 11.152698 10.534842 4.841861 3.482035 41 H 10.143306 8.746380 8.095666 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747721 11.937490 43 H 4.000113 3.234046 2.078033 4.612348 11.872684 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552528 2.554301 1.394127 17 C 4.484913 4.662939 4.679195 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739901 5.333788 4.410252 3.854825 2.432271 20 C 4.280817 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503597 3.564744 2.556191 3.607865 23 C 8.788090 7.188153 5.609750 4.707550 5.824914 24 C 8.969159 7.608755 5.669430 4.773103 5.746763 25 C 10.325550 9.034229 6.989846 6.140868 7.021122 26 C 11.443648 10.009216 8.100944 7.267669 8.221877 27 C 12.702156 11.329632 9.336430 8.525508 9.416484 28 C 12.948792 11.758381 9.598524 8.809875 9.571114 29 C 11.978233 10.947595 8.687381 7.912679 8.567758 30 C 10.639306 9.577760 7.348189 6.542541 7.240137 31 C 14.318569 13.165929 10.970742 10.203242 10.923966 32 H 1.077326 3.125913 4.441313 5.199111 4.727687 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281899 3.495483 3.790414 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516595 5.651035 6.785041 38 H 11.429009 9.850300 8.137399 7.309227 8.353973 39 H 13.575309 12.117790 10.211548 9.408158 10.342662 40 H 12.356513 11.480373 9.142535 8.407971 8.942004 41 H 9.923330 9.026060 6.718911 5.936233 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272007 2.990417 22 C 4.495403 5.665603 6.082658 5.489169 4.282132 23 C 6.431182 7.629163 8.223996 7.788545 6.641305 24 C 6.545374 7.634437 7.998965 7.393611 6.290134 25 C 7.850310 8.852063 9.098717 8.430218 7.405387 26 C 8.961224 10.000759 10.341815 9.743720 8.708909 27 C 10.185911 11.163520 11.414972 10.771149 9.793512 28 C 10.427610 11.304076 11.386126 10.646330 9.752008 29 C 9.496608 10.307798 10.275080 9.463081 8.612550 30 C 8.173996 9.041144 9.075101 8.282957 7.363497 31 C 11.786433 12.615672 12.637392 11.876740 11.035442 32 H 4.728559 4.847663 5.040752 5.009475 4.813618 33 H 4.036835 5.143750 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287619 8.493307 9.166454 8.800778 7.666939 38 H 8.996807 10.104631 10.582947 10.075410 8.996787 39 H 11.060558 12.062860 12.374891 11.774184 10.784669 40 H 9.915984 10.629747 10.458089 9.580193 8.822492 41 H 7.515768 8.313486 8.233984 7.367713 6.489175 42 H 4.060750 5.004496 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732664 9.809171 9.939381 11.272769 33 H 4.632607 5.289575 6.667106 7.264843 8.713820 34 H 3.879138 4.600950 6.241746 6.585056 7.952697 35 H 6.010989 7.081355 9.173828 8.918120 9.959524 36 H 1.080699 2.083214 4.441932 3.854526 4.912557 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864665 6.049754 5.868270 7.063593 43 H 2.812448 3.524690 5.229446 5.430403 6.752133 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857841 12.841132 11.518705 33 H 9.575727 10.926280 11.472342 10.771198 9.400292 34 H 8.948262 10.227501 10.609011 9.791406 8.449727 35 H 11.198972 12.228346 12.148262 11.020634 9.873361 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258720 9.408735 9.522622 8.511984 7.226623 43 H 7.750187 9.004264 9.370703 8.570121 7.244701 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891958 4.154575 0.000000 34 H 11.994216 5.009016 3.572620 0.000000 35 H 13.357589 5.625502 7.020642 4.248599 0.000000 36 H 8.610219 6.654042 5.401520 4.512159 5.828831 37 H 6.580216 10.665106 7.289202 6.989750 10.101462 38 H 4.566885 12.443503 9.311924 8.855098 11.466991 39 H 2.665426 14.557947 11.648798 11.033985 13.189444 40 H 2.667060 13.165947 11.391362 10.310405 11.146971 41 H 4.582931 10.755170 8.959055 7.905246 9.018612 42 H 10.845853 4.578993 3.826620 4.525708 6.122093 43 H 10.746815 5.144518 2.779245 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516487 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018263 8.424131 10.335897 8.854398 43 H 3.371640 6.048257 7.698141 9.818780 9.106271 41 42 43 41 H 0.000000 42 H 6.495014 0.000000 43 H 6.738162 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425623751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073713503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000064 0.000035 -0.000020 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1894 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001100 -0.000000308 -0.000000579 2 9 -0.000001791 0.000002788 0.000000661 3 9 0.000000960 0.000000028 0.000000368 4 8 -0.000001669 0.000000073 -0.000000589 5 1 -0.000001705 0.000000661 -0.000000369 6 7 -0.000002422 -0.000000412 -0.000001084 7 7 -0.000000977 -0.000000610 -0.000000652 8 7 -0.000001172 -0.000000671 -0.000000730 9 7 0.000000609 -0.000000327 0.000000129 10 7 0.000003653 -0.000000758 0.000001075 11 6 -0.000001630 -0.000000400 -0.000000822 12 6 -0.000002260 -0.000000618 -0.000001276 13 6 -0.000000604 -0.000000897 -0.000000779 14 6 -0.000000631 -0.000000049 -0.000000336 15 6 -0.000000547 0.000000783 0.000000143 16 6 -0.000001246 0.000001415 0.000000250 17 6 -0.000001119 0.000002004 0.000000554 18 6 -0.000000227 0.000002194 0.000000910 19 6 0.000000498 0.000001485 0.000000905 20 6 0.000000244 0.000000663 0.000000453 21 6 -0.000000004 -0.000000129 0.000000027 22 6 -0.000000117 -0.000000162 -0.000000131 23 6 -0.000000575 -0.000000342 -0.000000344 24 6 0.000000459 -0.000000358 -0.000000105 25 6 0.000001069 -0.000000501 0.000000215 26 6 0.000000853 -0.000000593 0.000000037 27 6 0.000001510 -0.000000731 0.000000253 28 6 0.000002406 -0.000000578 0.000000685 29 6 0.000002691 -0.000000474 0.000000773 30 6 0.000002000 -0.000000385 0.000000603 31 6 0.000003150 -0.000000702 0.000000869 32 1 -0.000001615 -0.000000237 -0.000000731 33 1 -0.000002585 -0.000000661 -0.000001341 34 1 -0.000001911 0.000001446 -0.000000043 35 1 -0.000000144 0.000002713 0.000001260 36 1 0.000000719 -0.000000224 0.000000169 37 1 -0.000000914 -0.000000416 -0.000000582 38 1 0.000000133 -0.000000637 -0.000000243 39 1 0.000001329 -0.000000777 0.000000138 40 1 0.000003374 -0.000000438 0.000001107 41 1 0.000002181 -0.000000304 0.000000706 42 1 0.000000033 -0.000001135 -0.000000529 43 1 -0.000000906 -0.000001421 -0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001156 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 0.000000026 Search for a local minimum. Step number 181 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -1.32D-11 DEPred=-1.00D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.11429690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 -0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00001 -0.00001 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12383 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09616 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10583 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00001 0.00001 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00007 -0.00007 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.139089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233364 5.344308 7.762078 2 9 0 -0.192809 7.364480 1.408840 3 9 0 2.988629 10.101257 4.849797 4 8 0 2.753323 5.899695 5.089464 5 1 0 1.810236 5.708266 5.017228 6 7 0 4.879504 6.223234 1.535616 7 7 0 4.822749 8.231674 2.565754 8 7 0 4.702747 7.230428 3.465408 9 7 0 1.899201 7.717134 8.766762 10 7 0 -0.129081 9.168659 15.927179 11 6 0 4.929744 7.575346 1.428886 12 6 0 4.727000 6.045098 2.832374 13 6 0 4.435489 7.514603 4.850570 14 6 0 2.939411 7.292770 5.172215 15 6 0 2.056324 8.057328 4.144995 16 6 0 1.276531 7.346190 3.234064 17 6 0 0.555187 8.056929 2.292442 18 6 0 0.538570 9.448491 2.268195 19 6 0 1.343665 10.156652 3.144545 20 6 0 2.093869 9.443093 4.035545 21 6 0 2.584519 7.821476 6.499730 22 6 0 2.229492 7.105357 7.620685 23 6 0 1.796176 5.502946 9.373474 24 6 0 1.660174 6.848507 9.749191 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084635 6.438176 12.147066 27 6 0 0.722349 6.908532 13.395434 28 6 0 0.550618 8.280954 13.594273 29 6 0 0.744855 9.175777 12.537584 30 6 0 1.106569 8.695423 11.294148 31 6 0 0.175591 8.770776 14.882155 32 1 0 5.055354 8.089326 0.490442 33 1 0 4.634204 5.108363 3.353480 34 1 0 1.258252 6.267554 3.202151 35 1 0 -0.146303 9.934162 1.579250 36 1 0 2.592010 8.895556 6.618912 37 1 0 1.648528 4.628800 9.985849 38 1 0 1.217809 5.374842 12.011992 39 1 0 0.573348 6.221108 14.214715 40 1 0 0.611252 10.235635 12.696383 41 1 0 1.258367 9.376611 10.470373 42 1 0 4.713462 8.545395 5.033821 43 1 0 5.020868 6.851124 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094437 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440429 4.153933 4.669821 7 N 6.484102 5.219798 3.475081 4.011205 4.631690 8 N 5.302516 5.311677 3.618894 2.865076 3.618252 9 N 2.598337 7.657669 4.713122 4.189885 4.254700 10 N 9.320713 14.630150 11.545486 11.681201 11.608716 11 C 7.235835 5.126930 4.674482 4.576510 5.108182 12 C 5.568780 5.288831 4.852253 3.001832 3.659857 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042416 2.343233 3.623847 2.777727 2.479376 17 C 6.331785 1.348976 4.079336 4.160384 3.809964 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887896 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672459 4.150846 2.852210 2.984230 23 C 1.677169 8.417646 6.559731 4.407526 4.361104 24 C 2.557299 8.559277 6.029033 4.879372 4.869716 25 C 3.983313 9.786907 7.035962 6.335607 6.300964 26 C 4.663072 10.853543 8.384121 7.272154 7.203738 27 C 6.038598 12.030122 9.399863 8.609979 8.533373 28 C 6.743147 12.242442 9.258686 9.102422 9.042735 29 C 6.300894 11.314104 8.061830 8.380999 8.349516 30 C 4.997515 10.058782 6.859168 7.001857 6.986986 31 C 8.165208 13.551517 10.503884 10.525427 10.457907 32 H 8.268944 5.376994 5.227159 5.589707 6.057395 33 H 5.025479 5.672014 5.465883 2.679097 3.332077 34 H 4.753541 2.554367 4.517325 2.435674 1.977876 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189100 7.623824 5.177870 5.087101 38 H 4.369674 10.880043 8.761954 7.110181 7.027721 39 H 6.720190 12.879624 10.420692 9.387534 9.294442 40 H 7.134682 11.674702 8.199933 9.014104 8.994668 41 H 4.954286 9.394997 5.925352 6.578604 6.595309 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885238 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280275 13.505519 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437968 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670153 12.093901 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259472 3.190220 2.854673 4.636934 12.034572 16 C 4.138499 3.715694 3.435968 5.579970 12.900089 17 C 4.757620 4.279874 4.388759 6.621076 13.697088 18 C 5.457350 4.463561 4.867596 6.861508 13.678154 19 C 5.528345 4.018030 4.466450 6.153795 12.905070 20 C 4.937297 3.327853 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934177 6.807172 2.298117 7.752104 24 C 8.844087 7.969743 6.992070 1.332971 6.837549 25 C 10.264089 9.270739 8.353275 2.431061 5.370234 26 C 11.271650 10.439908 9.438728 3.704821 4.818496 27 C 12.585978 11.655297 10.702925 4.843905 3.498978 28 C 12.976312 11.827163 10.997168 5.043950 2.586979 29 C 12.118421 10.814710 10.087302 4.204670 3.500453 30 C 10.750614 9.497890 8.738872 2.823649 4.818274 31 C 14.378695 13.174993 12.377800 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602239 14.045384 34 H 3.986574 4.119273 3.586221 5.785930 13.125069 35 H 6.247530 5.344448 5.863536 7.794846 14.368346 36 H 6.181734 4.673866 4.143965 2.545963 9.701688 37 H 9.186288 8.838224 7.655906 3.329687 7.685676 38 H 11.130240 10.506593 9.414462 4.059820 5.615679 39 H 13.390389 12.561770 11.559337 5.803117 3.480517 40 H 12.604763 11.152677 10.534823 4.841857 3.482036 41 H 10.143289 8.746354 8.095641 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747729 11.937501 43 H 4.000112 3.234048 2.078033 4.612359 11.872702 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709438 3.552530 2.554301 1.394127 17 C 4.484908 4.662941 4.679196 3.815961 2.384400 18 C 4.847218 5.426263 5.059107 4.341026 2.785909 19 C 4.739894 5.333787 4.410252 3.854825 2.432271 20 C 4.280810 4.464008 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503601 3.564749 2.556191 3.607861 23 C 8.788092 7.188160 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669439 4.773104 5.746755 25 C 10.325553 9.034236 6.989856 6.140868 7.021113 26 C 11.443662 10.009237 8.100973 7.267672 8.221860 27 C 12.702168 11.329651 9.336456 8.525510 9.416467 28 C 12.948794 11.758388 9.598534 8.809875 9.571104 29 C 11.978223 10.947590 8.687373 7.912676 8.567755 30 C 10.639296 9.577753 7.348179 6.542538 7.240137 31 C 14.318571 13.165936 10.970751 10.203241 10.923954 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281898 3.495488 3.790416 2.785412 2.174664 35 H 5.599363 6.359576 6.127692 5.422913 3.867443 36 H 5.843314 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915498 6.516602 5.651035 6.785034 38 H 11.429033 9.850333 8.137444 7.309234 8.353950 39 H 13.575329 12.117817 10.211584 9.408162 10.342639 40 H 12.356496 11.480360 9.142515 8.407965 8.942007 41 H 9.923309 9.026042 6.718881 5.936226 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549831 4.677061 4.973829 4.272006 2.990416 22 C 4.495395 5.665594 6.082651 5.489164 4.282129 23 C 6.431168 7.629147 8.223982 7.788536 6.641300 24 C 6.545360 7.634420 7.998950 7.393601 6.290128 25 C 7.850294 8.852043 9.098698 8.430205 7.405380 26 C 8.961189 10.000714 10.341773 9.743692 8.708895 27 C 10.185877 11.163475 11.414929 10.771120 9.793497 28 C 10.427591 11.304052 11.386102 10.646313 9.751998 29 C 9.496607 10.307799 10.275080 9.463079 8.612547 30 C 8.173999 9.041150 9.075106 8.282960 7.363497 31 C 11.786413 12.615646 12.637366 11.876722 11.035431 32 H 4.728553 4.847655 5.040742 5.009465 4.813609 33 H 4.036842 5.143756 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948191 4.854924 4.842633 3.901276 2.687327 37 H 7.287605 8.493290 9.166440 8.800769 7.666934 38 H 8.996759 10.104568 10.582889 10.075374 8.996769 39 H 11.060513 12.062800 12.374835 11.774147 10.784649 40 H 9.915995 10.629764 10.458105 9.580202 8.822493 41 H 7.515790 8.313517 8.234015 7.367733 6.489183 42 H 4.060752 5.004499 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732661 9.809172 9.939382 11.272770 33 H 4.632611 5.289581 6.667115 7.264852 8.713829 34 H 3.879134 4.600941 6.241731 6.585041 7.952681 35 H 6.010986 7.081347 9.173812 8.918102 9.959502 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856087 5.044668 4.638504 3.393213 40 H 6.936890 6.179001 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049763 5.868280 7.063604 43 H 2.812450 3.524698 5.229460 5.430418 6.752149 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664114 13.857841 12.841121 11.518694 33 H 9.575751 10.926301 11.472352 10.771196 9.400288 34 H 8.948226 10.227465 10.608992 9.791406 8.449731 35 H 11.198922 12.228294 12.148233 11.020635 9.873368 36 H 6.234692 7.305145 7.293880 6.206544 4.909625 37 H 2.874486 4.204789 5.250177 5.291783 4.306134 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258753 9.408765 9.522633 8.511972 7.226609 43 H 7.750231 9.004304 9.370719 8.570112 7.244688 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891969 4.154575 0.000000 34 H 11.994197 5.009013 3.572629 0.000000 35 H 13.357558 5.625491 7.020646 4.248599 0.000000 36 H 8.610217 6.654037 5.401522 4.512157 5.828829 37 H 6.580222 10.665105 7.289210 6.989734 10.101445 38 H 4.566884 12.443524 9.311960 8.855047 11.466922 39 H 2.665426 14.557962 11.648827 11.033938 13.189376 40 H 2.667060 13.165929 11.391352 10.310417 11.146991 41 H 4.582931 10.755149 8.959040 7.905269 9.018649 42 H 10.845863 4.578994 3.826620 4.525710 6.122095 43 H 10.746832 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644863 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104117 4.788392 4.288635 4.944345 2.472205 42 H 2.671270 7.018271 8.424183 10.335940 8.854371 43 H 3.371640 6.048269 7.698209 9.818835 9.106245 41 42 43 41 H 0.000000 42 H 6.494975 0.000000 43 H 6.738122 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584202 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429800979 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077890663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000070 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2085 1802. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2866 1841. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001163 -0.000000192 -0.000000585 2 9 -0.000001775 0.000002790 0.000000635 3 9 0.000000870 -0.000000084 0.000000309 4 8 -0.000001502 0.000000068 -0.000000577 5 1 -0.000001759 0.000000696 -0.000000328 6 7 -0.000002487 -0.000000346 -0.000001209 7 7 -0.000000816 -0.000000578 -0.000000621 8 7 -0.000001344 -0.000000812 -0.000000972 9 7 0.000000671 -0.000000259 0.000000057 10 7 0.000003699 -0.000000765 0.000001051 11 6 -0.000001667 -0.000000375 -0.000000846 12 6 -0.000002077 -0.000000590 -0.000000978 13 6 -0.000000719 -0.000000918 -0.000000622 14 6 -0.000000771 -0.000000090 -0.000000221 15 6 -0.000000531 0.000000760 0.000000134 16 6 -0.000001270 0.000001446 0.000000148 17 6 -0.000001077 0.000002201 0.000000628 18 6 -0.000000241 0.000002069 0.000000960 19 6 0.000000445 0.000001314 0.000000851 20 6 0.000000385 0.000000851 0.000000521 21 6 0.000000059 -0.000000202 -0.000000207 22 6 -0.000000059 -0.000000234 -0.000000113 23 6 -0.000000538 -0.000000403 -0.000000400 24 6 0.000000312 -0.000000391 0.000000063 25 6 0.000001104 -0.000000422 0.000000185 26 6 0.000000854 -0.000000599 0.000000063 27 6 0.000001534 -0.000000629 0.000000270 28 6 0.000002454 -0.000000654 0.000000592 29 6 0.000002638 -0.000000493 0.000000839 30 6 0.000001990 -0.000000429 0.000000568 31 6 0.000003072 -0.000000679 0.000000921 32 1 -0.000001604 -0.000000241 -0.000000757 33 1 -0.000002617 -0.000000682 -0.000001337 34 1 -0.000001947 0.000001458 -0.000000062 35 1 -0.000000147 0.000002733 0.000001251 36 1 0.000000725 -0.000000164 0.000000206 37 1 -0.000000917 -0.000000437 -0.000000537 38 1 0.000000179 -0.000000664 -0.000000263 39 1 0.000001347 -0.000000786 0.000000155 40 1 0.000003361 -0.000000436 0.000001104 41 1 0.000002159 -0.000000293 0.000000696 42 1 0.000000027 -0.000001111 -0.000000531 43 1 -0.000000856 -0.000001428 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000031 Search for a local minimum. Step number 182 out of a maximum of 236 All quantities 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= 1.64D-11 DEPred=-1.14D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.54681761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45635 0.54365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 -0.00000 0.00000 -0.00000 3.33862 R2 3.16939 0.00000 -0.00000 0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 0.00000 2.54920 R4 2.60260 -0.00000 -0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 0.00000 2.66051 R7 2.56483 0.00000 -0.00000 0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 0.00000 2.49026 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 -0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 -0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 -0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 -0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 -0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 0.00000 2.58130 R31 2.60166 0.00000 -0.00000 0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 -0.00000 0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 -0.00000 0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 -0.00000 0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 -0.00000 -0.00000 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3.13601 -0.00000 -0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 -0.00000 0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 -0.00000 0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 -0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 -0.00000 -0.00000 0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 -0.00000 0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 -0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 -0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 -0.00000 0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 -0.00000 0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 -0.00000 0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 -0.00000 0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 -0.00000 0.00000 0.00189 D76 3.13371 0.00000 -0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 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-0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.129070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192801 7.364499 1.408826 3 9 0 2.988636 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879505 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465412 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129066 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428892 12 6 0 4.726993 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939404 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234057 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538583 9.448505 2.268188 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229483 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722395 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175601 8.770774 14.882159 32 1 0 5.055373 8.089318 0.490449 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934180 1.579241 36 1 0 2.592007 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217886 5.374848 12.012010 39 1 0 0.573431 6.221113 14.214736 40 1 0 0.611181 10.235628 12.696368 41 1 0 1.258290 9.376605 10.470356 42 1 0 4.713461 8.545385 5.033827 43 1 0 5.020858 6.851113 5.483617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801019 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475084 4.011207 4.631693 8 N 5.302514 5.311676 3.618895 2.865077 3.618253 9 N 2.598337 7.657676 4.713121 4.189885 4.254701 10 N 9.320712 14.630167 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568778 5.288829 4.852253 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524945 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331790 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672464 4.150846 2.852210 2.984230 23 C 1.677169 8.417656 6.559730 4.407526 4.361106 24 C 2.557299 8.559287 6.029032 4.879373 4.869718 25 C 3.983313 9.786919 7.035961 6.335607 6.300967 26 C 4.663072 10.853573 8.384118 7.272155 7.203748 27 C 6.038597 12.030151 9.399861 8.609980 8.533382 28 C 6.743146 12.242457 9.258686 9.102422 9.042738 29 C 6.300894 11.314102 8.061833 8.380999 8.349512 30 C 4.997514 10.058777 6.859170 7.001857 6.986981 31 C 8.165207 13.551533 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025476 5.672010 5.465882 2.679095 3.332076 34 H 4.753546 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880085 8.761948 7.110181 7.027735 39 H 6.720189 12.879664 10.420689 9.387535 9.294454 40 H 7.134682 11.674689 8.199938 9.014104 8.994660 41 H 4.954286 9.394975 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093897 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579975 12.900099 17 C 4.757621 4.279877 4.388759 6.621083 13.697101 18 C 5.457351 4.463564 4.867596 6.861513 13.678168 19 C 5.528346 4.018034 4.466450 6.153799 12.905080 20 C 4.937298 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791882 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264088 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438716 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045379 34 H 3.986574 4.119275 3.586220 5.785936 13.125079 35 H 6.247531 5.344451 5.863536 7.794853 14.368362 36 H 6.181734 4.673868 4.143966 2.545962 9.701689 37 H 9.186287 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506577 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559321 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872693 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059107 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280813 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503599 3.564747 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824910 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989851 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702162 11.329641 9.336443 8.525509 9.416476 28 C 12.948793 11.758385 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687378 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970747 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199109 4.727683 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915496 6.516599 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575319 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510574 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677062 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629155 8.223989 7.788541 6.641302 24 C 6.545367 7.634429 7.998958 7.393606 6.290131 25 C 7.850302 8.852053 9.098708 8.430211 7.405383 26 C 8.961207 10.000738 10.341795 9.743707 8.708902 27 C 10.185895 11.163498 11.414951 10.771135 9.793505 28 C 10.427601 11.304064 11.386114 10.646321 9.752004 29 C 9.496607 10.307798 10.275079 9.463079 8.612548 30 C 8.173996 9.041146 9.075102 8.282958 7.363496 31 C 11.786423 12.615659 12.637379 11.876731 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287612 8.493298 9.166447 8.800774 7.666936 38 H 8.996784 10.104601 10.582920 10.075393 8.996778 39 H 11.060537 12.062831 12.374865 11.774167 10.784660 40 H 9.915988 10.629753 10.458096 9.580196 8.822492 41 H 7.515777 8.313499 8.233997 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502948 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667111 7.264848 8.713825 34 H 3.879136 4.600946 6.241738 6.585049 7.952689 35 H 6.010987 7.081351 9.173820 8.918111 9.959513 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868275 7.063599 43 H 2.812449 3.524694 5.229453 5.430411 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948245 10.227484 10.609002 9.791405 8.449728 35 H 11.198948 12.228321 12.148247 11.020633 9.873363 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750208 9.004283 9.370711 8.570117 7.244696 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891964 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357573 5.625497 7.020644 4.248599 0.000000 36 H 8.610218 6.654039 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289206 6.989742 10.101453 38 H 4.566884 12.443513 9.311941 8.855074 11.466959 39 H 2.665426 14.557954 11.648812 11.033963 13.189412 40 H 2.667060 13.165938 11.391358 10.310410 11.146979 41 H 4.582931 10.755161 8.959048 7.905256 9.018628 42 H 10.845858 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698173 9.818806 9.106260 41 42 43 41 H 0.000000 42 H 6.494997 0.000000 43 H 6.738145 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427579370 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075669091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000038 0.000021 -0.000011 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2923 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001136 -0.000000253 -0.000000552 2 9 -0.000001781 0.000002790 0.000000655 3 9 0.000000964 0.000000008 0.000000382 4 8 -0.000001587 0.000000076 -0.000000584 5 1 -0.000001735 0.000000673 -0.000000351 6 7 -0.000002453 -0.000000378 -0.000001139 7 7 -0.000000902 -0.000000600 -0.000000636 8 7 -0.000001254 -0.000000737 -0.000000846 9 7 0.000000635 -0.000000284 0.000000104 10 7 0.000003673 -0.000000759 0.000001069 11 6 -0.000001647 -0.000000395 -0.000000832 12 6 -0.000002173 -0.000000597 -0.000001145 13 6 -0.000000661 -0.000000910 -0.000000706 14 6 -0.000000705 -0.000000042 -0.000000305 15 6 -0.000000534 0.000000698 0.000000151 16 6 -0.000001240 0.000001439 0.000000215 17 6 -0.000001091 0.000002121 0.000000590 18 6 -0.000000239 0.000002123 0.000000939 19 6 0.000000440 0.000001447 0.000000835 20 6 0.000000270 0.000000705 0.000000460 21 6 0.000000021 -0.000000166 -0.000000076 22 6 -0.000000092 -0.000000210 -0.000000123 23 6 -0.000000550 -0.000000376 -0.000000406 24 6 0.000000392 -0.000000373 -0.000000040 25 6 0.000001083 -0.000000460 0.000000202 26 6 0.000000848 -0.000000605 0.000000054 27 6 0.000001510 -0.000000658 0.000000270 28 6 0.000002423 -0.000000615 0.000000665 29 6 0.000002667 -0.000000490 0.000000824 30 6 0.000002001 -0.000000395 0.000000584 31 6 0.000003126 -0.000000708 0.000000850 32 1 -0.000001610 -0.000000238 -0.000000744 33 1 -0.000002598 -0.000000671 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000136 0.000002715 0.000001264 36 1 0.000000722 -0.000000195 0.000000189 37 1 -0.000000912 -0.000000422 -0.000000562 38 1 0.000000152 -0.000000648 -0.000000255 39 1 0.000001335 -0.000000781 0.000000140 40 1 0.000003374 -0.000000438 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000031 -0.000001126 -0.000000530 43 1 -0.000000882 -0.000001425 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000008 Search for a local minimum. Step number 183 out of a maximum of 236 All quantities 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= -3.09D-11 DEPred=-1.13D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.22644294D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 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0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08828 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.520853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233357 5.344308 7.762077 2 9 0 -0.192805 7.364486 1.408833 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753318 5.899695 5.089463 5 1 0 1.810230 5.708267 5.017227 6 7 0 4.879506 6.223232 1.535618 7 7 0 4.822753 8.231672 2.565757 8 7 0 4.702746 7.230426 3.465410 9 7 0 1.899198 7.717134 8.766762 10 7 0 -0.129074 9.168659 15.927182 11 6 0 4.929749 7.575344 1.428889 12 6 0 4.726998 6.045095 2.832376 13 6 0 4.435486 7.514601 4.850572 14 6 0 2.939408 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234061 17 6 0 0.555190 8.056934 2.292438 18 6 0 0.538574 9.448495 2.268192 19 6 0 1.343668 10.156655 3.144544 20 6 0 2.093870 9.443094 4.035544 21 6 0 2.584515 7.821475 6.499730 22 6 0 2.229488 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084649 6.438177 12.147069 27 6 0 0.722364 6.908532 13.395438 28 6 0 0.550621 8.280954 13.594275 29 6 0 0.744844 9.175775 12.537582 30 6 0 1.106555 8.695422 11.294145 31 6 0 0.175596 8.770776 14.882157 32 1 0 5.055362 8.089324 0.490445 33 1 0 4.634199 5.108360 3.353481 34 1 0 1.258251 6.267556 3.202147 35 1 0 -0.146297 9.934167 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217833 5.374844 12.011997 39 1 0 0.573375 6.221109 14.214722 40 1 0 0.611230 10.235633 12.696379 41 1 0 1.258342 9.376609 10.470368 42 1 0 4.713460 8.545392 5.033824 43 1 0 5.020864 6.851121 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219799 3.475082 4.011206 4.631692 8 N 5.302515 5.311676 3.618894 2.865077 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320712 14.630159 11.545486 11.681201 11.608718 11 C 7.235836 5.126931 4.674483 4.576511 5.108183 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042419 2.343233 3.623847 2.777728 2.479378 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887897 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559282 6.029032 4.879373 4.869717 25 C 3.983313 9.786913 7.035961 6.335607 6.300966 26 C 4.663072 10.853555 8.384120 7.272155 7.203742 27 C 6.038597 12.030134 9.399862 8.609980 8.533376 28 C 6.743146 12.242450 9.258686 9.102422 9.042737 29 C 6.300894 11.314106 8.061831 8.381000 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551525 10.503884 10.525427 10.457908 32 H 8.268945 5.376996 5.227161 5.589709 6.057397 33 H 5.025478 5.672012 5.465883 2.679096 3.332077 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189105 7.623824 5.177871 5.087102 38 H 4.369674 10.880058 8.761952 7.110181 7.027725 39 H 6.720190 12.879639 10.420691 9.387535 9.294446 40 H 7.134682 11.674701 8.199934 9.014104 8.994666 41 H 4.954286 9.394992 5.925354 6.578604 6.595306 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636935 12.034575 16 C 4.138499 3.715695 3.435968 5.579972 12.900094 17 C 4.757620 4.279875 4.388759 6.621079 13.697094 18 C 5.457351 4.463563 4.867597 6.861510 13.678160 19 C 5.528346 4.018032 4.466450 6.153797 12.905074 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353273 2.431061 5.370234 26 C 11.271648 10.439904 9.438723 3.704821 4.818496 27 C 12.585976 11.655294 10.702921 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045382 34 H 3.986574 4.119274 3.586220 5.785933 13.125074 35 H 6.247531 5.344450 5.863536 7.794849 14.368353 36 H 6.181734 4.673867 4.143965 2.545962 9.701689 37 H 9.186287 8.838224 7.655905 3.329687 7.685675 38 H 11.130235 10.506587 9.414455 4.059820 5.615680 39 H 13.390386 12.561766 11.559331 5.803116 3.480517 40 H 12.604766 11.152681 10.534826 4.841858 3.482036 41 H 10.143292 8.746358 8.095645 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000112 3.234047 2.078033 4.612357 11.872697 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709437 3.552529 2.554301 1.394127 17 C 4.484910 4.662940 4.679196 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443659 10.009233 8.100967 7.267672 8.221863 27 C 12.702166 11.329647 9.336451 8.525510 9.416470 28 C 12.948794 11.758387 9.598531 8.809875 9.571106 29 C 11.978225 10.947591 8.687374 7.912677 8.567756 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165934 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599366 6.359577 6.127692 5.422913 3.867443 36 H 5.843315 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429029 9.850327 8.137436 7.309233 8.353954 39 H 13.575325 12.117812 10.211577 9.408161 10.342643 40 H 12.356499 11.480362 9.142517 8.407966 8.942008 41 H 9.923312 9.026045 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082653 5.489165 4.282130 23 C 6.431171 7.629151 8.223985 7.788538 6.641301 24 C 6.545364 7.634424 7.998953 7.393603 6.290129 25 C 7.850297 8.852048 9.098702 8.430208 7.405381 26 C 8.961196 10.000723 10.341781 9.743697 8.708897 27 C 10.185884 11.163484 11.414937 10.771126 9.793500 28 C 10.427596 11.304058 11.386108 10.646316 9.752000 29 C 9.496609 10.307800 10.275081 9.463080 8.612548 30 C 8.174000 9.041150 9.075106 8.282960 7.363497 31 C 11.786418 12.615652 12.637372 11.876726 11.035434 32 H 4.728555 4.847657 5.040745 5.009468 4.813612 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287609 8.493294 9.166443 8.800771 7.666935 38 H 8.996768 10.104580 10.582900 10.075380 8.996772 39 H 11.060522 12.062812 12.374846 11.774154 10.784653 40 H 9.915995 10.629763 10.458104 9.580201 8.822493 41 H 7.515788 8.313513 8.234010 7.367730 6.489182 42 H 4.060752 5.004498 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264851 8.713827 34 H 3.879135 4.600944 6.241735 6.585045 7.952685 35 H 6.010987 7.081349 9.173815 8.918106 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868277 7.063601 43 H 2.812450 3.524696 5.229457 5.430415 6.752145 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575746 10.926297 11.472350 10.771196 9.400289 34 H 8.948234 10.227473 10.608997 9.791408 8.449732 35 H 11.198932 12.228305 12.148240 11.020636 9.873368 36 H 6.234691 7.305145 7.293880 6.206545 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258746 9.408759 9.522630 8.511973 7.226610 43 H 7.750222 9.004296 9.370715 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994202 5.009014 3.572627 0.000000 35 H 13.357565 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665106 7.289208 6.989738 10.101449 38 H 4.566884 12.443520 9.311954 8.855057 11.466934 39 H 2.665426 14.557960 11.648822 11.033948 13.189389 40 H 2.667060 13.165932 11.391354 10.310417 11.146989 41 H 4.582931 10.755153 8.959042 7.905267 9.018644 42 H 10.845860 4.578994 3.826620 4.525710 6.122095 43 H 10.746828 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424173 10.335932 8.854375 43 H 3.371640 6.048266 7.698196 9.818824 9.106248 41 42 43 41 H 0.000000 42 H 6.494981 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428604617 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076694324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000025 -0.000014 0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3339 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3051 2904. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001145 -0.000000225 -0.000000585 2 9 -0.000001781 0.000002788 0.000000641 3 9 0.000000894 -0.000000053 0.000000327 4 8 -0.000001564 0.000000071 -0.000000584 5 1 -0.000001738 0.000000686 -0.000000341 6 7 -0.000002466 -0.000000371 -0.000001167 7 7 -0.000000868 -0.000000582 -0.000000634 8 7 -0.000001292 -0.000000768 -0.000000893 9 7 0.000000643 -0.000000276 0.000000093 10 7 0.000003682 -0.000000759 0.000001067 11 6 -0.000001655 -0.000000382 -0.000000834 12 6 -0.000002137 -0.000000602 -0.000001077 13 6 -0.000000680 -0.000000907 -0.000000664 14 6 -0.000000727 -0.000000094 -0.000000261 15 6 -0.000000533 0.000000780 0.000000137 16 6 -0.000001268 0.000001434 0.000000177 17 6 -0.000001089 0.000002130 0.000000609 18 6 -0.000000236 0.000002114 0.000000940 19 6 0.000000477 0.000001356 0.000000888 20 6 0.000000344 0.000000804 0.000000491 21 6 0.000000038 -0.000000177 -0.000000122 22 6 -0.000000070 -0.000000219 -0.000000135 23 6 -0.000000548 -0.000000377 -0.000000387 24 6 0.000000366 -0.000000382 0.000000015 25 6 0.000001091 -0.000000447 0.000000191 26 6 0.000000855 -0.000000598 0.000000053 27 6 0.000001528 -0.000000658 0.000000266 28 6 0.000002437 -0.000000627 0.000000628 29 6 0.000002653 -0.000000489 0.000000818 30 6 0.000001990 -0.000000416 0.000000581 31 6 0.000003101 -0.000000693 0.000000888 32 1 -0.000001608 -0.000000240 -0.000000748 33 1 -0.000002608 -0.000000675 -0.000001338 34 1 -0.000001934 0.000001452 -0.000000053 35 1 -0.000000151 0.000002728 0.000001249 36 1 0.000000723 -0.000000183 0.000000194 37 1 -0.000000918 -0.000000429 -0.000000553 38 1 0.000000166 -0.000000653 -0.000000256 39 1 0.000001343 -0.000000784 0.000000149 40 1 0.000003365 -0.000000438 0.000001102 41 1 0.000002165 -0.000000297 0.000000699 42 1 0.000000030 -0.000001118 -0.000000532 43 1 -0.000000874 -0.000001425 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000015 Search for a local minimum. Step number 184 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -1.91D-11 DEPred=-1.52D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.85464150D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23471 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00004 0.00004 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.464674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233338 5.344307 7.762073 2 9 0 -0.192797 7.364508 1.408820 3 9 0 2.988639 10.101255 4.849801 4 8 0 2.753303 5.899694 5.089460 5 1 0 1.810214 5.708272 5.017222 6 7 0 4.879506 6.223222 1.535623 7 7 0 4.822764 8.231662 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129059 9.168656 15.927188 11 6 0 4.929760 7.575334 1.428896 12 6 0 4.726991 6.045085 2.832380 13 6 0 4.435481 7.514591 4.850577 14 6 0 2.939400 7.292768 5.172214 15 6 0 2.056324 8.057334 4.144989 16 6 0 1.276532 7.346203 3.234053 17 6 0 0.555197 8.056950 2.292429 18 6 0 0.538590 9.448511 2.268185 19 6 0 1.343685 10.156665 3.144541 20 6 0 2.093879 9.443099 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229478 7.105357 7.620683 23 6 0 1.796157 5.502946 9.373471 24 6 0 1.660164 6.848508 9.749189 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084699 6.438180 12.147082 27 6 0 0.722418 6.908535 13.395452 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744798 9.175770 12.537573 30 6 0 1.106506 8.695417 11.294134 31 6 0 0.175606 8.770773 14.882162 32 1 0 5.055382 8.089314 0.490453 33 1 0 4.634181 5.108351 3.353483 34 1 0 1.258245 6.267567 3.202138 35 1 0 -0.146275 9.934188 1.579236 36 1 0 2.592005 8.895555 6.618911 37 1 0 1.648500 4.628801 9.985846 38 1 0 1.217924 5.374851 12.012019 39 1 0 0.573470 6.221115 14.214746 40 1 0 0.611147 10.235624 12.696361 41 1 0 1.258253 9.376602 10.470348 42 1 0 4.713460 8.545381 5.033830 43 1 0 5.020853 6.851107 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669824 7 N 6.484102 5.219801 3.475086 4.011207 4.631695 8 N 5.302513 5.311675 3.618895 2.865077 3.618253 9 N 2.598338 7.657680 4.713120 4.189885 4.254702 10 N 9.320711 14.630175 11.545487 11.681202 11.608720 11 C 7.235835 5.126933 4.674486 4.576513 5.108187 12 C 5.568776 5.288829 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963812 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063956 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417661 6.559729 4.407526 4.361107 24 C 2.557299 8.559292 6.029031 4.879373 4.869719 25 C 3.983313 9.786925 7.035961 6.335607 6.300968 26 C 4.663071 10.853587 8.384117 7.272155 7.203752 27 C 6.038597 12.030166 9.399860 8.609980 8.533386 28 C 6.743145 12.242464 9.258687 9.102423 9.042739 29 C 6.300893 11.314102 8.061835 8.380999 8.349510 30 C 4.997514 10.058775 6.859172 7.001857 6.986978 31 C 8.165206 13.551540 10.503885 10.525428 10.457910 32 H 8.268945 5.377000 5.227165 5.589711 6.057402 33 H 5.025474 5.672008 5.465882 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059593 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189116 7.623823 5.177872 5.087105 38 H 4.369673 10.880106 8.761945 7.110181 7.027742 39 H 6.720189 12.879684 10.420687 9.387536 9.294460 40 H 7.134681 11.674683 8.199940 9.014104 8.994657 41 H 4.954285 9.394965 5.925361 6.578603 6.595292 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902824 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190224 2.854673 4.636939 12.034581 16 C 4.138499 3.715698 3.435967 5.579978 12.900105 17 C 4.757621 4.279878 4.388759 6.621086 13.697108 18 C 5.457352 4.463566 4.867597 6.861516 13.678174 19 C 5.528347 4.018036 4.466451 6.153801 12.905085 20 C 4.937299 3.327859 3.468024 5.039968 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453266 7.934174 6.807167 2.298117 7.752103 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264087 9.270736 8.353270 2.431061 5.370234 26 C 11.271639 10.439893 9.438710 3.704820 4.818496 27 C 12.585968 11.655285 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814718 10.087309 4.204672 3.500453 30 C 10.750620 9.497900 8.738879 2.823651 4.818274 31 C 14.378692 13.174991 12.377795 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986574 4.119276 3.586219 5.785939 13.125084 35 H 6.247532 5.344453 5.863536 7.794856 14.368370 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685671 38 H 11.130220 10.506569 9.414432 4.059817 5.615680 39 H 13.390374 12.561751 11.559313 5.803116 3.480517 40 H 12.604774 11.152694 10.534838 4.841860 3.482035 41 H 10.143302 8.746375 8.095661 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000112 3.234047 2.078033 4.612351 11.872689 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709436 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426263 5.059107 4.341026 2.785909 19 C 4.739899 5.333787 4.410252 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607864 23 C 8.788091 7.188155 5.609752 4.707550 5.824912 24 C 8.969160 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034231 6.989848 6.140868 7.021119 26 C 11.443651 10.009221 8.100950 7.267670 8.221873 27 C 12.702158 11.329636 9.336436 8.525508 9.416481 28 C 12.948793 11.758383 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639304 9.577759 7.348188 6.542540 7.240137 31 C 14.318569 13.165931 10.970744 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309342 3.996039 34 H 4.281900 3.495485 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915494 6.516597 5.651035 6.785040 38 H 11.429014 9.850307 8.137408 7.309228 8.353968 39 H 13.575314 12.117796 10.211556 9.408159 10.342657 40 H 12.356510 11.480371 9.142532 8.407970 8.942004 41 H 9.923325 9.026057 6.718905 5.936231 6.510572 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489167 4.282132 23 C 6.431178 7.629159 8.223993 7.788543 6.641304 24 C 6.545371 7.634433 7.998961 7.393609 6.290133 25 C 7.850306 8.852058 9.098712 8.430215 7.405385 26 C 8.961216 10.000749 10.341806 9.743714 8.708906 27 C 10.185903 11.163510 11.414962 10.771142 9.793509 28 C 10.427605 11.304070 11.386120 10.646326 9.752006 29 C 9.496607 10.307797 10.275079 9.463079 8.612549 30 C 8.173995 9.041144 9.075100 8.282957 7.363497 31 C 11.786428 12.615665 12.637385 11.876736 11.035440 32 H 4.728558 4.847662 5.040750 5.009473 4.813616 33 H 4.036837 5.143752 6.065372 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842633 3.901276 2.687327 37 H 7.287616 8.493303 9.166450 8.800776 7.666938 38 H 8.996797 10.104618 10.582935 10.075402 8.996783 39 H 11.060549 12.062847 12.374879 11.774176 10.784665 40 H 9.915985 10.629749 10.458091 9.580194 8.822492 41 H 7.515771 8.313491 8.233988 7.367716 6.489176 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960498 3.745548 2.413854 30 C 5.092602 4.157356 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289577 6.667108 7.264846 8.713822 34 H 3.879137 4.600948 6.241742 6.585052 7.952693 35 H 6.010988 7.081353 9.173824 8.918115 9.959518 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049757 5.868272 7.063596 43 H 2.812449 3.524692 5.229450 5.430407 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664107 13.857841 12.841130 11.518703 33 H 9.575733 10.926285 11.472344 10.771198 9.400291 34 H 8.948254 10.227493 10.609006 9.791405 8.449727 35 H 11.198961 12.228334 12.148254 11.020633 9.873361 36 H 6.234688 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306129 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258727 9.408741 9.522624 8.511982 7.226621 43 H 7.750197 9.004273 9.370707 8.570120 7.244699 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994211 5.009016 3.572622 0.000000 35 H 13.357581 5.625500 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289204 6.989746 10.101457 38 H 4.566884 12.443507 9.311932 8.855087 11.466976 39 H 2.665426 14.557950 11.648804 11.033975 13.189429 40 H 2.667060 13.165943 11.391361 10.310406 11.146973 41 H 4.582931 10.755166 8.959052 7.905250 9.018618 42 H 10.845855 4.578993 3.826620 4.525709 6.122094 43 H 10.746819 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104127 4.788387 4.288635 4.944345 2.472205 42 H 2.671269 7.018265 8.424141 10.335906 8.854393 43 H 3.371640 6.048260 7.698155 9.818791 9.106267 41 42 43 41 H 0.000000 42 H 6.495007 0.000000 43 H 6.738155 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426452975 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074542717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000043 0.000024 -0.000013 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1876 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001117 -0.000000294 -0.000000542 2 9 -0.000001788 0.000002790 0.000000666 3 9 0.000000984 0.000000030 0.000000388 4 8 -0.000001639 0.000000082 -0.000000587 5 1 -0.000001711 0.000000664 -0.000000362 6 7 -0.000002429 -0.000000404 -0.000001100 7 7 -0.000000954 -0.000000610 -0.000000656 8 7 -0.000001191 -0.000000695 -0.000000764 9 7 0.000000620 -0.000000310 0.000000145 10 7 0.000003663 -0.000000759 0.000001075 11 6 -0.000001634 -0.000000396 -0.000000824 12 6 -0.000002238 -0.000000611 -0.000001245 13 6 -0.000000630 -0.000000905 -0.000000744 14 6 -0.000000662 -0.000000040 -0.000000360 15 6 -0.000000549 0.000000718 0.000000145 16 6 -0.000001229 0.000001439 0.000000246 17 6 -0.000001097 0.000002067 0.000000570 18 6 -0.000000237 0.000002153 0.000000924 19 6 0.000000468 0.000001490 0.000000860 20 6 0.000000224 0.000000656 0.000000453 21 6 -0.000000004 -0.000000141 0.000000022 22 6 -0.000000111 -0.000000186 -0.000000148 23 6 -0.000000568 -0.000000345 -0.000000393 24 6 0.000000432 -0.000000362 -0.000000090 25 6 0.000001075 -0.000000490 0.000000211 26 6 0.000000857 -0.000000595 0.000000027 27 6 0.000001510 -0.000000715 0.000000262 28 6 0.000002412 -0.000000595 0.000000681 29 6 0.000002682 -0.000000467 0.000000781 30 6 0.000002000 -0.000000393 0.000000590 31 6 0.000003137 -0.000000700 0.000000872 32 1 -0.000001612 -0.000000238 -0.000000736 33 1 -0.000002588 -0.000000660 -0.000001339 34 1 -0.000001914 0.000001457 -0.000000042 35 1 -0.000000133 0.000002708 0.000001264 36 1 0.000000721 -0.000000214 0.000000176 37 1 -0.000000906 -0.000000415 -0.000000578 38 1 0.000000142 -0.000000637 -0.000000244 39 1 0.000001333 -0.000000778 0.000000141 40 1 0.000003373 -0.000000437 0.000001105 41 1 0.000002178 -0.000000305 0.000000708 42 1 0.000000032 -0.000001135 -0.000000531 43 1 -0.000000899 -0.000001422 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003663 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 Search for a local minimum. Step number 185 out of a maximum of 236 All quantities 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= 1.59D-11 DEPred=-4.46D-12 R=-3.56D+00 Trust test=-3.56D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.82894611D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08828 D80 0.05442 -0.00000 0.00000 -0.00004 -0.00004 0.05437 D81 0.06369 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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=-4.637757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192805 7.364486 1.408834 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753318 5.899695 5.089463 5 1 0 1.810231 5.708267 5.017227 6 7 0 4.879506 6.223231 1.535618 7 7 0 4.822752 8.231672 2.565756 8 7 0 4.702746 7.230426 3.465410 9 7 0 1.899198 7.717134 8.766762 10 7 0 -0.129074 9.168659 15.927182 11 6 0 4.929748 7.575344 1.428889 12 6 0 4.726998 6.045095 2.832376 13 6 0 4.435486 7.514601 4.850572 14 6 0 2.939408 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234061 17 6 0 0.555190 8.056933 2.292438 18 6 0 0.538574 9.448495 2.268192 19 6 0 1.343668 10.156655 3.144544 20 6 0 2.093870 9.443094 4.035544 21 6 0 2.584515 7.821475 6.499730 22 6 0 2.229488 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084649 6.438177 12.147069 27 6 0 0.722364 6.908532 13.395438 28 6 0 0.550621 8.280954 13.594275 29 6 0 0.744844 9.175775 12.537582 30 6 0 1.106556 8.695422 11.294145 31 6 0 0.175595 8.770776 14.882157 32 1 0 5.055361 8.089323 0.490445 33 1 0 4.634199 5.108360 3.353481 34 1 0 1.258251 6.267556 3.202148 35 1 0 -0.146296 9.934167 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217832 5.374844 12.011997 39 1 0 0.573374 6.221109 14.214721 40 1 0 0.611231 10.235633 12.696379 41 1 0 1.258343 9.376609 10.470368 42 1 0 4.713460 8.545392 5.033823 43 1 0 5.020864 6.851121 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219798 3.475083 4.011205 4.631691 8 N 5.302515 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320712 14.630158 11.545486 11.681201 11.608718 11 C 7.235835 5.126931 4.674484 4.576511 5.108183 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559282 6.029032 4.879373 4.869717 25 C 3.983313 9.786912 7.035961 6.335607 6.300966 26 C 4.663072 10.853554 8.384120 7.272154 7.203742 27 C 6.038597 12.030133 9.399862 8.609980 8.533376 28 C 6.743146 12.242449 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061831 8.380999 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551524 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227161 5.589708 6.057396 33 H 5.025478 5.672012 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189105 7.623824 5.177871 5.087102 38 H 4.369674 10.880057 8.761952 7.110181 7.027725 39 H 6.720190 12.879639 10.420691 9.387535 9.294446 40 H 7.134682 11.674700 8.199934 9.014104 8.994666 41 H 4.954286 9.394992 5.925354 6.578604 6.595306 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715695 3.435967 5.579972 12.900094 17 C 4.757620 4.279875 4.388759 6.621079 13.697094 18 C 5.457351 4.463562 4.867596 6.861510 13.678160 19 C 5.528346 4.018032 4.466450 6.153797 12.905074 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453267 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439904 9.438724 3.704821 4.818496 27 C 12.585976 11.655294 10.702921 4.843905 3.498978 28 C 12.976311 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174993 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986574 4.119273 3.586220 5.785933 13.125074 35 H 6.247530 5.344449 5.863535 7.794849 14.368353 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685675 38 H 11.130235 10.506588 9.414455 4.059820 5.615680 39 H 13.390386 12.561766 11.559331 5.803116 3.480517 40 H 12.604765 11.152681 10.534826 4.841858 3.482036 41 H 10.143292 8.746358 8.095645 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612357 11.872698 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034234 6.989854 6.140868 7.021115 26 C 11.443659 10.009233 8.100967 7.267672 8.221863 27 C 12.702166 11.329647 9.336452 8.525510 9.416470 28 C 12.948794 11.758387 9.598532 8.809875 9.571106 29 C 11.978225 10.947591 8.687374 7.912677 8.567756 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165934 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599365 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429029 9.850327 8.137436 7.309233 8.353954 39 H 13.575325 12.117812 10.211578 9.408161 10.342643 40 H 12.356499 11.480362 9.142517 8.407966 8.942007 41 H 9.923312 9.026045 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082653 5.489165 4.282130 23 C 6.431171 7.629151 8.223985 7.788538 6.641301 24 C 6.545363 7.634424 7.998953 7.393604 6.290129 25 C 7.850297 8.852048 9.098702 8.430208 7.405381 26 C 8.961196 10.000723 10.341781 9.743697 8.708897 27 C 10.185884 11.163484 11.414937 10.771126 9.793500 28 C 10.427596 11.304057 11.386108 10.646317 9.752000 29 C 9.496608 10.307800 10.275081 9.463080 8.612548 30 C 8.173999 9.041150 9.075106 8.282960 7.363497 31 C 11.786417 12.615652 12.637372 11.876726 11.035434 32 H 4.728554 4.847656 5.040744 5.009467 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493294 9.166443 8.800771 7.666935 38 H 8.996768 10.104580 10.582900 10.075380 8.996772 39 H 11.060522 12.062811 12.374845 11.774154 10.784653 40 H 9.915995 10.629762 10.458104 9.580201 8.822493 41 H 7.515788 8.313513 8.234011 7.367731 6.489182 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264850 8.713827 34 H 3.879135 4.600943 6.241734 6.585045 7.952685 35 H 6.010987 7.081349 9.173815 8.918106 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524696 5.229457 5.430415 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575746 10.926297 11.472350 10.771196 9.400288 34 H 8.948233 10.227472 10.608997 9.791407 8.449732 35 H 11.198932 12.228305 12.148240 11.020636 9.873368 36 H 6.234691 7.305145 7.293880 6.206545 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258747 9.408760 9.522630 8.511973 7.226610 43 H 7.750223 9.004297 9.370716 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994201 5.009013 3.572627 0.000000 35 H 13.357565 5.625493 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665105 7.289208 6.989738 10.101449 38 H 4.566884 12.443520 9.311954 8.855056 11.466934 39 H 2.665426 14.557960 11.648822 11.033947 13.189389 40 H 2.667060 13.165932 11.391353 10.310417 11.146990 41 H 4.582931 10.755153 8.959042 7.905267 9.018644 42 H 10.845861 4.578994 3.826620 4.525709 6.122094 43 H 10.746828 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424174 10.335932 8.854375 43 H 3.371640 6.048266 7.698197 9.818825 9.106248 41 42 43 41 H 0.000000 42 H 6.494981 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428808148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076897848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000044 -0.000024 0.000013 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3017 2924. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3051 2904. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001153 -0.000000206 -0.000000583 2 9 -0.000001780 0.000002787 0.000000635 3 9 0.000000885 -0.000000063 0.000000324 4 8 -0.000001539 0.000000070 -0.000000580 5 1 -0.000001749 0.000000688 -0.000000336 6 7 -0.000002475 -0.000000360 -0.000001187 7 7 -0.000000847 -0.000000583 -0.000000625 8 7 -0.000001313 -0.000000785 -0.000000928 9 7 0.000000650 -0.000000263 0.000000076 10 7 0.000003688 -0.000000762 0.000001059 11 6 -0.000001661 -0.000000380 -0.000000838 12 6 -0.000002112 -0.000000592 -0.000001033 13 6 -0.000000695 -0.000000914 -0.000000649 14 6 -0.000000743 -0.000000088 -0.000000248 15 6 -0.000000528 0.000000761 0.000000141 16 6 -0.000001271 0.000001435 0.000000166 17 6 -0.000001085 0.000002158 0.000000618 18 6 -0.000000237 0.000002099 0.000000947 19 6 0.000000461 0.000001342 0.000000874 20 6 0.000000363 0.000000827 0.000000495 21 6 0.000000047 -0.000000182 -0.000000159 22 6 -0.000000062 -0.000000238 -0.000000126 23 6 -0.000000545 -0.000000387 -0.000000395 24 6 0.000000347 -0.000000389 0.000000036 25 6 0.000001097 -0.000000435 0.000000189 26 6 0.000000854 -0.000000596 0.000000058 27 6 0.000001529 -0.000000640 0.000000270 28 6 0.000002444 -0.000000641 0.000000613 29 6 0.000002648 -0.000000494 0.000000830 30 6 0.000001991 -0.000000420 0.000000577 31 6 0.000003091 -0.000000688 0.000000899 32 1 -0.000001607 -0.000000240 -0.000000752 33 1 -0.000002611 -0.000000680 -0.000001337 34 1 -0.000001940 0.000001456 -0.000000056 35 1 -0.000000151 0.000002730 0.000001251 36 1 0.000000723 -0.000000175 0.000000199 37 1 -0.000000918 -0.000000435 -0.000000544 38 1 0.000000170 -0.000000660 -0.000000260 39 1 0.000001344 -0.000000784 0.000000150 40 1 0.000003363 -0.000000437 0.000001103 41 1 0.000002162 -0.000000295 0.000000698 42 1 0.000000030 -0.000001114 -0.000000531 43 1 -0.000000867 -0.000001426 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001155 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 0.000000020 Search for a local minimum. Step number 186 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -1.86D-11 DEPred=-4.64D-12 R= 4.02D+00 Trust test= 4.02D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.72237918D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00006 0.00006 -3.08823 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.216974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233334 5.344307 7.762072 2 9 0 -0.192795 7.364513 1.408816 3 9 0 2.988642 10.101255 4.849802 4 8 0 2.753299 5.899694 5.089459 5 1 0 1.810209 5.708274 5.017221 6 7 0 4.879506 6.223220 1.535624 7 7 0 4.822766 8.231659 2.565765 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129055 9.168655 15.927190 11 6 0 4.929763 7.575331 1.428897 12 6 0 4.726989 6.045083 2.832381 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346206 3.234051 17 6 0 0.555199 8.056954 2.292426 18 6 0 0.538594 9.448515 2.268183 19 6 0 1.343689 10.156667 3.144540 20 6 0 2.093882 9.443100 4.035543 21 6 0 2.584506 7.821474 6.499728 22 6 0 2.229475 7.105357 7.620682 23 6 0 1.796153 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084711 6.438181 12.147085 27 6 0 0.722432 6.908536 13.395456 28 6 0 0.550628 8.280952 13.594279 29 6 0 0.744786 9.175769 12.537570 30 6 0 1.106493 8.695416 11.294132 31 6 0 0.175609 8.770773 14.882163 32 1 0 5.055387 8.089311 0.490455 33 1 0 4.634176 5.108348 3.353484 34 1 0 1.258244 6.267570 3.202135 35 1 0 -0.146270 9.934194 1.579234 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648495 4.628801 9.985846 38 1 0 1.217947 5.374853 12.012024 39 1 0 0.573495 6.221117 14.214752 40 1 0 0.611125 10.235622 12.696356 41 1 0 1.258230 9.376601 10.470342 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020850 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200661 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657682 4.713120 4.189885 4.254702 10 N 9.320711 14.630180 11.545488 11.681202 11.608721 11 C 7.235835 5.126934 4.674487 4.576513 5.108188 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417663 6.559729 4.407526 4.361108 24 C 2.557299 8.559295 6.029031 4.879373 4.869720 25 C 3.983313 9.786928 7.035960 6.335607 6.300968 26 C 4.663071 10.853596 8.384116 7.272155 7.203755 27 C 6.038596 12.030174 9.399859 8.609981 8.533388 28 C 6.743145 12.242468 9.258687 9.102423 9.042739 29 C 6.300893 11.314101 8.061835 8.380999 8.349509 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551545 10.503885 10.525428 10.457911 32 H 8.268945 5.377001 5.227166 5.589711 6.057403 33 H 5.025473 5.672007 5.465882 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189118 7.623823 5.177872 5.087106 38 H 4.369672 10.880118 8.761944 7.110181 7.027747 39 H 6.720189 12.879695 10.420686 9.387536 9.294464 40 H 7.134681 11.674678 8.199942 9.014103 8.994654 41 H 4.954285 9.394957 5.925362 6.578603 6.595289 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520259 14.280272 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034583 16 C 4.138499 3.715698 3.435967 5.579979 12.900107 17 C 4.757621 4.279879 4.388759 6.621088 13.697111 18 C 5.457352 4.463567 4.867596 6.861518 13.678178 19 C 5.528347 4.018037 4.466451 6.153802 12.905087 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271636 10.439891 9.438706 3.704820 4.818496 27 C 12.585966 11.655282 10.702905 4.843904 3.498978 28 C 12.976309 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823652 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986573 4.119276 3.586219 5.785940 13.125087 35 H 6.247532 5.344454 5.863536 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130216 10.506564 9.414427 4.059816 5.615680 39 H 13.390371 12.561747 11.559308 5.803115 3.480517 40 H 12.604776 11.152698 10.534841 4.841860 3.482035 41 H 10.143305 8.746379 8.095665 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937491 43 H 4.000113 3.234046 2.078033 4.612350 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989847 6.140868 7.021121 26 C 11.443648 10.009218 8.100946 7.267669 8.221876 27 C 12.702156 11.329633 9.336432 8.525508 9.416483 28 C 12.948792 11.758382 9.598525 8.809875 9.571113 29 C 11.978232 10.947595 8.687381 7.912679 8.567757 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970743 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516596 5.651035 6.785041 38 H 11.429010 9.850302 8.137401 7.309227 8.353972 39 H 13.575311 12.117792 10.211550 9.408158 10.342660 40 H 12.356513 11.480373 9.142535 8.407970 8.942003 41 H 9.923329 9.026060 6.718911 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431180 7.629161 8.223994 7.788544 6.641305 24 C 6.545372 7.634435 7.998963 7.393610 6.290133 25 C 7.850308 8.852061 9.098715 8.430216 7.405386 26 C 8.961221 10.000756 10.341812 9.743718 8.708909 27 C 10.185908 11.163516 11.414968 10.771147 9.793511 28 C 10.427608 11.304073 11.386123 10.646328 9.752008 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786430 12.615669 12.637389 11.876739 11.035441 32 H 4.728559 4.847663 5.040751 5.009474 4.813617 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287618 8.493305 9.166452 8.800777 7.666938 38 H 8.996804 10.104627 10.582944 10.075408 8.996786 39 H 11.060555 12.062856 12.374888 11.774182 10.784668 40 H 9.915983 10.629745 10.458088 9.580192 8.822491 41 H 7.515767 8.313485 8.233983 7.367713 6.489174 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667107 7.264844 8.713821 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010989 7.081354 9.173826 8.918118 9.959521 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049755 5.868271 7.063594 43 H 2.812448 3.524691 5.229448 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424553 13.664106 13.857841 12.841132 11.518705 33 H 9.575729 10.926281 11.472343 10.771198 9.400292 34 H 8.948260 10.227498 10.609009 9.791405 8.449726 35 H 11.198969 12.228342 12.148258 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258722 9.408737 9.522623 8.511984 7.226624 43 H 7.750190 9.004267 9.370705 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994214 5.009017 3.572621 0.000000 35 H 13.357585 5.625501 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989748 10.101460 38 H 4.566885 12.443504 9.311926 8.855095 11.466987 39 H 2.665426 14.557948 11.648800 11.033982 13.189440 40 H 2.667060 13.165946 11.391362 10.310404 11.146969 41 H 4.582931 10.755169 8.959055 7.905245 9.018611 42 H 10.845854 4.578993 3.826620 4.525709 6.122093 43 H 10.746817 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424133 10.335899 8.854398 43 H 3.371640 6.048259 7.698145 9.818783 9.106271 41 42 43 41 H 0.000000 42 H 6.495014 0.000000 43 H 6.738162 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425897555 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073987304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000055 0.000030 -0.000017 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2114. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2050 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2346 2149. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001112 -0.000000305 -0.000000539 2 9 -0.000001789 0.000002790 0.000000670 3 9 0.000001000 0.000000045 0.000000401 4 8 -0.000001655 0.000000080 -0.000000590 5 1 -0.000001707 0.000000661 -0.000000365 6 7 -0.000002424 -0.000000412 -0.000001086 7 7 -0.000000969 -0.000000611 -0.000000659 8 7 -0.000001175 -0.000000682 -0.000000744 9 7 0.000000614 -0.000000314 0.000000155 10 7 0.000003658 -0.000000758 0.000001077 11 6 -0.000001631 -0.000000397 -0.000000820 12 6 -0.000002255 -0.000000615 -0.000001274 13 6 -0.000000620 -0.000000903 -0.000000758 14 6 -0.000000651 -0.000000029 -0.000000376 15 6 -0.000000549 0.000000706 0.000000148 16 6 -0.000001225 0.000001440 0.000000255 17 6 -0.000001099 0.000002054 0.000000564 18 6 -0.000000236 0.000002161 0.000000921 19 6 0.000000467 0.000001509 0.000000858 20 6 0.000000203 0.000000633 0.000000442 21 6 -0.000000011 -0.000000134 0.000000044 22 6 -0.000000118 -0.000000181 -0.000000150 23 6 -0.000000569 -0.000000340 -0.000000391 24 6 0.000000447 -0.000000358 -0.000000107 25 6 0.000001069 -0.000000497 0.000000214 26 6 0.000000856 -0.000000596 0.000000023 27 6 0.000001507 -0.000000726 0.000000261 28 6 0.000002408 -0.000000589 0.000000690 29 6 0.000002688 -0.000000463 0.000000774 30 6 0.000002002 -0.000000390 0.000000591 31 6 0.000003143 -0.000000702 0.000000869 32 1 -0.000001614 -0.000000237 -0.000000734 33 1 -0.000002584 -0.000000657 -0.000001340 34 1 -0.000001910 0.000001456 -0.000000039 35 1 -0.000000132 0.000002704 0.000001266 36 1 0.000000720 -0.000000218 0.000000173 37 1 -0.000000906 -0.000000412 -0.000000584 38 1 0.000000137 -0.000000632 -0.000000242 39 1 0.000001331 -0.000000777 0.000000140 40 1 0.000003375 -0.000000438 0.000001106 41 1 0.000002182 -0.000000306 0.000000709 42 1 0.000000032 -0.000001138 -0.000000531 43 1 -0.000000904 -0.000001422 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003658 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000025 Search for a local minimum. Step number 187 out of a maximum of 236 All quantities 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= 2.86D-11 DEPred=-7.22D-12 R=-3.97D+00 Trust test=-3.97D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-9.20516448D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00001 -0.00001 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00007 -0.00007 -3.08829 D80 0.05443 -0.00000 0.00000 -0.00006 -0.00006 0.05436 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000042 0.000004 NO Predicted change in Energy=-9.417959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233361 5.344308 7.762077 2 9 0 -0.192807 7.364482 1.408837 3 9 0 2.988629 10.101257 4.849797 4 8 0 2.753321 5.899695 5.089463 5 1 0 1.810234 5.708267 5.017227 6 7 0 4.879505 6.223233 1.535617 7 7 0 4.822750 8.231674 2.565755 8 7 0 4.702747 7.230427 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129077 9.168659 15.927180 11 6 0 4.929746 7.575345 1.428887 12 6 0 4.726999 6.045097 2.832375 13 6 0 4.435487 7.514603 4.850571 14 6 0 2.939410 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144994 16 6 0 1.276532 7.346190 3.234063 17 6 0 0.555188 8.056931 2.292440 18 6 0 0.538572 9.448492 2.268193 19 6 0 1.343666 10.156653 3.144544 20 6 0 2.093869 9.443093 4.035545 21 6 0 2.584517 7.821476 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796174 5.502946 9.373473 24 6 0 1.660172 6.848507 9.749191 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084640 6.438176 12.147067 27 6 0 0.722354 6.908532 13.395435 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744852 9.175776 12.537584 30 6 0 1.106564 8.695422 11.294147 31 6 0 0.175593 8.770776 14.882156 32 1 0 5.055357 8.089325 0.490443 33 1 0 4.634202 5.108362 3.353481 34 1 0 1.258252 6.267554 3.202149 35 1 0 -0.146300 9.934163 1.579247 36 1 0 2.592009 8.895556 6.618912 37 1 0 1.648526 4.628800 9.985849 38 1 0 1.217816 5.374842 12.011994 39 1 0 0.573357 6.221108 14.214717 40 1 0 0.611245 10.235634 12.696382 41 1 0 1.258359 9.376610 10.470372 42 1 0 4.713461 8.545395 5.033822 43 1 0 5.020866 6.851124 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631690 8 N 5.302516 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630155 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246929 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777727 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809964 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559279 6.029033 4.879372 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853548 8.384121 7.272154 7.203740 27 C 6.038598 12.030127 9.399863 8.609980 8.533375 28 C 6.743147 12.242446 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061830 8.380999 8.349516 30 C 4.997515 10.058784 6.859167 7.001857 6.986986 31 C 8.165207 13.551521 10.503883 10.525427 10.457907 32 H 8.268944 5.376994 5.227160 5.589708 6.057395 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977876 35 H 8.059587 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189103 7.623824 5.177870 5.087101 38 H 4.369674 10.880049 8.761953 7.110181 7.027722 39 H 6.720190 12.879631 10.420691 9.387534 9.294444 40 H 7.134682 11.674703 8.199933 9.014104 8.994667 41 H 4.954286 9.394997 5.925352 6.578604 6.595309 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437968 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670153 12.093900 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034573 16 C 4.138499 3.715694 3.435968 5.579971 12.900092 17 C 4.757620 4.279874 4.388759 6.621078 13.697091 18 C 5.457350 4.463561 4.867596 6.861509 13.678158 19 C 5.528345 4.018031 4.466450 6.153796 12.905072 20 C 4.937298 3.327854 3.468024 5.039965 12.100736 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752104 24 C 8.844086 7.969743 6.992069 1.332971 6.837549 25 C 10.264089 9.270739 8.353274 2.431061 5.370234 26 C 11.271649 10.439906 9.438726 3.704821 4.818496 27 C 12.585977 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118421 10.814710 10.087302 4.204670 3.500453 30 C 10.750614 9.497891 8.738872 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119273 3.586220 5.785932 13.125072 35 H 6.247530 5.344448 5.863535 7.794848 14.368350 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685676 38 H 11.130238 10.506591 9.414460 4.059820 5.615679 39 H 13.390388 12.561769 11.559334 5.803117 3.480517 40 H 12.604764 11.152678 10.534824 4.841857 3.482036 41 H 10.143290 8.746355 8.095642 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937499 43 H 4.000112 3.234048 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484908 4.662940 4.679196 3.815961 2.384400 18 C 4.847218 5.426263 5.059106 4.341026 2.785909 19 C 4.739894 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564749 2.556191 3.607861 23 C 8.788092 7.188159 5.609758 4.707550 5.824908 24 C 8.969161 7.608760 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989855 6.140868 7.021114 26 C 11.443661 10.009235 8.100970 7.267672 8.221861 27 C 12.702167 11.329649 9.336454 8.525510 9.416468 28 C 12.948794 11.758387 9.598533 8.809875 9.571105 29 C 11.978224 10.947590 8.687373 7.912676 8.567756 30 C 10.639297 9.577753 7.348179 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429032 9.850330 8.137441 7.309234 8.353952 39 H 13.575328 12.117815 10.211582 9.408161 10.342641 40 H 12.356497 11.480360 9.142515 8.407965 8.942008 41 H 9.923310 9.026043 6.718882 5.936226 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082652 5.489164 4.282130 23 C 6.431170 7.629149 8.223984 7.788538 6.641300 24 C 6.545362 7.634422 7.998952 7.393603 6.290129 25 C 7.850296 8.852046 9.098701 8.430207 7.405380 26 C 8.961192 10.000718 10.341777 9.743695 8.708896 27 C 10.185880 11.163479 11.414933 10.771123 9.793498 28 C 10.427594 11.304055 11.386105 10.646315 9.751999 29 C 9.496608 10.307801 10.275082 9.463080 8.612547 30 C 8.174000 9.041151 9.075107 8.282961 7.363497 31 C 11.786415 12.615650 12.637370 11.876724 11.035432 32 H 4.728553 4.847655 5.040742 5.009466 4.813610 33 H 4.036842 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166441 8.800770 7.666934 38 H 8.996762 10.104573 10.582894 10.075376 8.996770 39 H 11.060517 12.062805 12.374839 11.774150 10.784651 40 H 9.915996 10.629765 10.458106 9.580203 8.822494 41 H 7.515790 8.313517 8.234014 7.367733 6.489183 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092598 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632611 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010987 7.081348 9.173814 8.918105 9.959505 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049763 5.868279 7.063603 43 H 2.812450 3.524697 5.229459 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424563 13.664114 13.857841 12.841122 11.518695 33 H 9.575749 10.926299 11.472351 10.771195 9.400288 34 H 8.948229 10.227469 10.608995 9.791408 8.449732 35 H 11.198926 12.228299 12.148237 11.020637 9.873369 36 H 6.234691 7.305145 7.293880 6.206544 4.909625 37 H 2.874486 4.204789 5.250177 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258751 9.408763 9.522631 8.511972 7.226609 43 H 7.750227 9.004301 9.370717 8.570111 7.244688 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994199 5.009012 3.572628 0.000000 35 H 13.357562 5.625492 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401522 4.512157 5.828830 37 H 6.580222 10.665105 7.289208 6.989736 10.101447 38 H 4.566884 12.443522 9.311957 8.855051 11.466927 39 H 2.665426 14.557961 11.648825 11.033942 13.189381 40 H 2.667060 13.165930 11.391352 10.310418 11.146992 41 H 4.582931 10.755151 8.959040 7.905269 9.018649 42 H 10.845862 4.578994 3.826620 4.525710 6.122094 43 H 10.746830 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104117 4.788392 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424180 10.335937 8.854372 43 H 3.371640 6.048267 7.698204 9.818831 9.106245 41 42 43 41 H 0.000000 42 H 6.494976 0.000000 43 H 6.738123 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429303491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077393182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000063 -0.000034 0.000019 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1763 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001160 -0.000000188 -0.000000589 2 9 -0.000001778 0.000002786 0.000000629 3 9 0.000000868 -0.000000080 0.000000312 4 8 -0.000001515 0.000000069 -0.000000578 5 1 -0.000001758 0.000000693 -0.000000330 6 7 -0.000002485 -0.000000348 -0.000001207 7 7 -0.000000824 -0.000000580 -0.000000619 8 7 -0.000001339 -0.000000804 -0.000000961 9 7 0.000000658 -0.000000255 0.000000063 10 7 0.000003695 -0.000000765 0.000001052 11 6 -0.000001667 -0.000000378 -0.000000843 12 6 -0.000002085 -0.000000587 -0.000000988 13 6 -0.000000710 -0.000000917 -0.000000628 14 6 -0.000000761 -0.000000096 -0.000000226 15 6 -0.000000524 0.000000766 0.000000143 16 6 -0.000001278 0.000001435 0.000000149 17 6 -0.000001082 0.000002179 0.000000628 18 6 -0.000000238 0.000002087 0.000000952 19 6 0.000000458 0.000001316 0.000000873 20 6 0.000000387 0.000000860 0.000000503 21 6 0.000000058 -0.000000192 -0.000000198 22 6 -0.000000052 -0.000000248 -0.000000120 23 6 -0.000000540 -0.000000396 -0.000000397 24 6 0.000000326 -0.000000393 0.000000060 25 6 0.000001102 -0.000000423 0.000000186 26 6 0.000000854 -0.000000596 0.000000062 27 6 0.000001534 -0.000000631 0.000000270 28 6 0.000002453 -0.000000653 0.000000594 29 6 0.000002642 -0.000000495 0.000000835 30 6 0.000001990 -0.000000429 0.000000572 31 6 0.000003077 -0.000000680 0.000000919 32 1 -0.000001606 -0.000000241 -0.000000755 33 1 -0.000002616 -0.000000684 -0.000001336 34 1 -0.000001946 0.000001457 -0.000000060 35 1 -0.000000154 0.000002734 0.000001248 36 1 0.000000723 -0.000000168 0.000000204 37 1 -0.000000919 -0.000000438 -0.000000537 38 1 0.000000176 -0.000000665 -0.000000264 39 1 0.000001345 -0.000000785 0.000000154 40 1 0.000003361 -0.000000436 0.000001104 41 1 0.000002159 -0.000000294 0.000000697 42 1 0.000000030 -0.000001110 -0.000000531 43 1 -0.000000860 -0.000001427 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000028 Search for a local minimum. Step number 188 out of a maximum of 236 All quantities 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= -1.96D-11 DEPred=-9.42D-12 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.25378501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12383 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10583 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D79 -3.08829 0.00000 0.00000 0.00008 0.00008 -3.08821 D80 0.05436 0.00000 0.00000 0.00008 0.00008 0.05444 D81 0.06363 0.00000 0.00000 0.00008 0.00008 0.06371 D82 -3.07690 0.00000 0.00000 0.00008 0.00008 -3.07682 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13496 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.311865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233329 5.344307 7.762071 2 9 0 -0.192793 7.364519 1.408813 3 9 0 2.988644 10.101254 4.849803 4 8 0 2.753294 5.899694 5.089458 5 1 0 1.810205 5.708275 5.017220 6 7 0 4.879506 6.223217 1.535625 7 7 0 4.822769 8.231656 2.565767 8 7 0 4.702743 7.230410 3.465417 9 7 0 1.899189 7.717134 8.766761 10 7 0 -0.129051 9.168654 15.927191 11 6 0 4.929766 7.575329 1.428899 12 6 0 4.726987 6.045080 2.832382 13 6 0 4.435478 7.514585 4.850579 14 6 0 2.939396 7.292767 5.172214 15 6 0 2.056325 8.057336 4.144988 16 6 0 1.276532 7.346208 3.234049 17 6 0 0.555202 8.056958 2.292424 18 6 0 0.538598 9.448520 2.268181 19 6 0 1.343693 10.156670 3.144539 20 6 0 2.093884 9.443101 4.035542 21 6 0 2.584504 7.821474 6.499728 22 6 0 2.229472 7.105357 7.620682 23 6 0 1.796149 5.502946 9.373469 24 6 0 1.660160 6.848508 9.749189 25 6 0 1.279215 7.323971 11.084327 26 6 0 1.084724 6.438182 12.147089 27 6 0 0.722446 6.908537 13.395460 28 6 0 0.550630 8.280951 13.594279 29 6 0 0.744774 9.175768 12.537568 30 6 0 1.106480 8.695415 11.294129 31 6 0 0.175611 8.770772 14.882164 32 1 0 5.055392 8.089309 0.490457 33 1 0 4.634172 5.108346 3.353484 34 1 0 1.258242 6.267573 3.202133 35 1 0 -0.146264 9.934199 1.579231 36 1 0 2.592003 8.895554 6.618911 37 1 0 1.648489 4.628802 9.985845 38 1 0 1.217971 5.374855 12.012030 39 1 0 0.573520 6.221118 14.214759 40 1 0 0.611103 10.235620 12.696352 41 1 0 1.258207 9.376599 10.470337 42 1 0 4.713460 8.545375 5.033833 43 1 0 5.020847 6.851100 5.483623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094450 0.000000 3 F 5.628530 5.426940 0.000000 4 O 2.778791 4.936831 4.214965 0.000000 5 H 2.801021 4.446993 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669826 7 N 6.484101 5.219802 3.475088 4.011208 4.631697 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657684 4.713120 4.189885 4.254702 10 N 9.320711 14.630184 11.545488 11.681202 11.608722 11 C 7.235835 5.126934 4.674488 4.576513 5.108189 12 C 5.568775 5.288828 4.852254 3.001832 3.659859 13 C 4.246923 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524948 3.609042 2.354482 2.456260 2.517827 16 C 5.042426 2.343233 3.623847 2.777728 2.479381 17 C 6.331795 1.348976 4.079336 4.160385 3.809968 18 C 7.063959 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843058 2.389684 2.694991 22 C 1.766720 6.672470 4.150845 2.852210 2.984231 23 C 1.677169 8.417666 6.559729 4.407526 4.361109 24 C 2.557299 8.559298 6.029031 4.879373 4.869721 25 C 3.983313 9.786932 7.035960 6.335608 6.300969 26 C 4.663071 10.853604 8.384115 7.272155 7.203757 27 C 6.038596 12.030182 9.399859 8.609981 8.533390 28 C 6.743145 12.242472 9.258687 9.102423 9.042740 29 C 6.300893 11.314100 8.061836 8.380999 8.349508 30 C 4.997514 10.058771 6.859173 7.001856 6.986975 31 C 8.165206 13.551549 10.503885 10.525428 10.457912 32 H 8.268945 5.377002 5.227167 5.589712 6.057404 33 H 5.025471 5.672006 5.465882 2.679092 3.332074 34 H 4.753552 2.554367 4.517325 2.435675 1.977882 35 H 8.059596 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177333 3.367554 3.651763 37 H 2.408143 9.189121 7.623823 5.177873 5.087106 38 H 4.369672 10.880130 8.761942 7.110181 7.027751 39 H 6.720188 12.879707 10.420685 9.387536 9.294467 40 H 7.134681 11.674674 8.199944 9.014103 8.994652 41 H 4.954285 9.394950 5.925364 6.578603 6.595285 42 H 4.882742 6.213414 2.330154 3.293170 4.059347 43 H 3.902821 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520258 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311249 13 C 3.585207 2.425809 1.439048 4.670146 12.093892 14 C 4.258255 3.349951 2.454880 3.766017 11.340365 15 C 4.259474 3.190226 2.854673 4.636940 12.034584 16 C 4.138499 3.715699 3.435966 5.579981 12.900110 17 C 4.757621 4.279880 4.388758 6.621089 13.697115 18 C 5.457352 4.463568 4.867597 6.861519 13.678182 19 C 5.528348 4.018038 4.466451 6.153803 12.905090 20 C 4.937300 3.327860 3.468025 5.039970 12.100747 21 C 5.697699 4.544682 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453264 7.934173 6.807165 2.298117 7.752102 24 C 8.844083 7.969740 6.992063 1.332971 6.837549 25 C 10.264085 9.270735 8.353268 2.431061 5.370234 26 C 11.271634 10.439888 9.438703 3.704820 4.818496 27 C 12.585964 11.655280 10.702902 4.843904 3.498978 28 C 12.976308 11.827159 10.997160 5.043951 2.586979 29 C 12.118428 10.814722 10.087312 4.204673 3.500453 30 C 10.750622 9.497904 8.738883 2.823652 4.818274 31 C 14.378691 13.174990 12.377793 6.440422 1.158970 32 H 2.146068 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602232 14.045373 34 H 3.986573 4.119277 3.586218 5.785942 13.125089 35 H 6.247532 5.344455 5.863536 7.794860 14.368379 36 H 6.181735 4.673870 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655900 3.329687 7.685669 38 H 11.130212 10.506559 9.414421 4.059816 5.615681 39 H 13.390367 12.561743 11.559303 5.803115 3.480518 40 H 12.604779 11.152701 10.534845 4.841861 3.482035 41 H 10.143308 8.746384 8.095669 2.463098 5.634269 42 H 4.202076 2.490324 2.046747 4.747721 11.937490 43 H 4.000113 3.234046 2.078033 4.612348 11.872684 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197970 1.546258 0.000000 15 C 3.983232 3.592290 2.540238 1.555498 0.000000 16 C 4.081321 3.709435 3.552529 2.554301 1.394127 17 C 4.484914 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739901 5.333787 4.410251 3.854825 2.432271 20 C 4.280817 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771310 5.503597 3.564744 2.556191 3.607866 23 C 8.788090 7.188153 5.609750 4.707550 5.824914 24 C 8.969159 7.608754 5.669429 4.773103 5.746763 25 C 10.325550 9.034229 6.989846 6.140868 7.021122 26 C 11.443646 10.009214 8.100941 7.267669 8.221879 27 C 12.702154 11.329630 9.336428 8.525508 9.416486 28 C 12.948792 11.758381 9.598524 8.809875 9.571115 29 C 11.978234 10.947596 8.687383 7.912680 8.567757 30 C 10.639308 9.577761 7.348192 6.542542 7.240136 31 C 14.318569 13.165929 10.970742 10.203242 10.923966 32 H 1.077326 3.125913 4.441313 5.199112 4.727687 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599371 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516595 5.651035 6.785042 38 H 11.429006 9.850297 8.137394 7.309226 8.353975 39 H 13.575307 12.117788 10.211544 9.408157 10.342664 40 H 12.356516 11.480375 9.142539 8.407971 8.942002 41 H 9.923332 9.026063 6.718916 5.936233 6.510568 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272007 2.990417 22 C 4.495403 5.665603 6.082659 5.489169 4.282132 23 C 6.431182 7.629164 8.223996 7.788546 6.641305 24 C 6.545374 7.634437 7.998966 7.393612 6.290134 25 C 7.850310 8.852064 9.098717 8.430218 7.405387 26 C 8.961227 10.000763 10.341819 9.743722 8.708911 27 C 10.185914 11.163523 11.414975 10.771151 9.793514 28 C 10.427610 11.304076 11.386126 10.646330 9.752009 29 C 9.496606 10.307796 10.275077 9.463079 8.612549 30 C 8.173993 9.041141 9.075098 8.282955 7.363496 31 C 11.786433 12.615672 12.637392 11.876741 11.035443 32 H 4.728560 4.847664 5.040753 5.009476 4.813618 33 H 4.036835 5.143750 6.065371 6.029634 5.070342 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287620 8.493307 9.166454 8.800778 7.666939 38 H 8.996812 10.104637 10.582953 10.075414 8.996789 39 H 11.060562 12.062865 12.374897 11.774188 10.784671 40 H 9.915980 10.629742 10.458085 9.580190 8.822491 41 H 7.515763 8.313479 8.233977 7.367709 6.489173 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632607 5.289575 6.667106 7.264843 8.713819 34 H 3.879138 4.600950 6.241746 6.585056 7.952697 35 H 6.010989 7.081356 9.173828 8.918120 9.959524 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183755 4.827185 2.704200 2.736354 2.159499 39 H 8.131844 6.856085 5.044668 4.638504 3.393213 40 H 6.936898 6.179004 5.902887 4.610728 3.394510 41 H 4.465783 3.771264 4.061734 2.659486 2.142594 42 H 2.684276 3.864665 6.049754 5.868269 7.063593 43 H 2.812448 3.524690 5.229446 5.430403 6.752133 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424552 13.664104 13.857842 12.841133 11.518706 33 H 9.575725 10.926278 11.472342 10.771199 9.400293 34 H 8.948265 10.227503 10.609011 9.791404 8.449725 35 H 11.198977 12.228350 12.148262 11.020631 9.873357 36 H 6.234686 7.305141 7.293881 6.206551 4.909633 37 H 2.874485 4.204785 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864546 3.385280 2.139483 1.079659 42 H 8.258716 9.408732 9.522622 8.511986 7.226626 43 H 7.750183 9.004261 9.370702 8.570124 7.244705 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891958 4.154575 0.000000 34 H 11.994217 5.009018 3.572620 0.000000 35 H 13.357590 5.625503 7.020641 4.248600 0.000000 36 H 8.610219 6.654042 5.401519 4.512159 5.828831 37 H 6.580215 10.665106 7.289202 6.989750 10.101462 38 H 4.566885 12.443501 9.311921 8.855103 11.466998 39 H 2.665426 14.557945 11.648795 11.033990 13.189451 40 H 2.667060 13.165949 11.391364 10.310401 11.146965 41 H 4.582931 10.755173 8.959058 7.905241 9.018604 42 H 10.845852 4.578993 3.826621 4.525708 6.122093 43 H 10.746815 5.144517 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585516 2.201674 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531081 6.313432 4.946071 4.292225 0.000000 41 H 4.104132 4.788385 4.288635 4.944345 2.472205 42 H 2.671269 7.018263 8.424125 10.335893 8.854403 43 H 3.371640 6.048257 7.698134 9.818774 9.106276 41 42 43 41 H 0.000000 42 H 6.495021 0.000000 43 H 6.738169 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425270403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073360163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000074 0.000041 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2485 1705. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001104 -0.000000324 -0.000000532 2 9 -0.000001790 0.000002791 0.000000677 3 9 0.000001025 0.000000068 0.000000420 4 8 -0.000001678 0.000000081 -0.000000593 5 1 -0.000001699 0.000000656 -0.000000371 6 7 -0.000002414 -0.000000423 -0.000001066 7 7 -0.000000993 -0.000000615 -0.000000664 8 7 -0.000001148 -0.000000663 -0.000000710 9 7 0.000000607 -0.000000323 0.000000169 10 7 0.000003652 -0.000000757 0.000001081 11 6 -0.000001625 -0.000000401 -0.000000816 12 6 -0.000002283 -0.000000619 -0.000001320 13 6 -0.000000605 -0.000000900 -0.000000780 14 6 -0.000000634 -0.000000016 -0.000000399 15 6 -0.000000551 0.000000692 0.000000150 16 6 -0.000001217 0.000001441 0.000000273 17 6 -0.000001102 0.000002034 0.000000554 18 6 -0.000000235 0.000002174 0.000000916 19 6 0.000000467 0.000001540 0.000000854 20 6 0.000000172 0.000000593 0.000000427 21 6 -0.000000023 -0.000000126 0.000000082 22 6 -0.000000128 -0.000000169 -0.000000153 23 6 -0.000000572 -0.000000333 -0.000000390 24 6 0.000000468 -0.000000351 -0.000000136 25 6 0.000001063 -0.000000508 0.000000219 26 6 0.000000855 -0.000000597 0.000000019 27 6 0.000001502 -0.000000738 0.000000260 28 6 0.000002400 -0.000000579 0.000000705 29 6 0.000002695 -0.000000459 0.000000768 30 6 0.000002004 -0.000000383 0.000000595 31 6 0.000003155 -0.000000707 0.000000857 32 1 -0.000001615 -0.000000236 -0.000000730 33 1 -0.000002579 -0.000000653 -0.000001341 34 1 -0.000001904 0.000001456 -0.000000035 35 1 -0.000000128 0.000002699 0.000001269 36 1 0.000000720 -0.000000226 0.000000168 37 1 -0.000000904 -0.000000408 -0.000000591 38 1 0.000000131 -0.000000627 -0.000000238 39 1 0.000001328 -0.000000776 0.000000137 40 1 0.000003378 -0.000000438 0.000001107 41 1 0.000002186 -0.000000307 0.000000711 42 1 0.000000033 -0.000001142 -0.000000532 43 1 -0.000000911 -0.000001421 -0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003652 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000034 Search for a local minimum. Step number 189 out of a maximum of 236 All quantities 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= 3.14D-11 DEPred=-1.31D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.74826298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45986 0.54014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 0.00000 3.16939 R3 2.54920 -0.00000 -0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 -0.00000 0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 -0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 -0.00000 0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 -0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 -0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 -0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 0.00000 2.19014 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92200 0.00000 -0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 -0.00000 0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 -0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 -0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 -0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 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1.78885 A4 1.78508 0.00000 0.00000 -0.00000 0.00000 1.78508 A5 1.91587 -0.00000 -0.00000 0.00000 -0.00000 1.91587 A6 2.10712 0.00000 -0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 -0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 -0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 -0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 -0.00000 0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 -0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 -0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 -0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 -0.00000 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0.00000 3.13371 D77 -3.13308 0.00000 -0.00000 0.00000 -0.00000 -3.13309 D78 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08821 -0.00000 -0.00004 0.00000 -0.00004 -3.08826 D80 0.05444 -0.00000 -0.00004 -0.00000 -0.00004 0.05440 D81 0.06371 -0.00000 -0.00004 0.00000 -0.00004 0.06367 D82 -3.07682 -0.00000 -0.00004 0.00000 -0.00004 -3.07686 D83 -3.13845 0.00000 0.00000 -0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 -0.00000 -0.00000 -0.00000 0.00208 D86 -3.13496 -0.00000 -0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 -0.00000 0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 -0.00000 0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 -0.00000 0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.282866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233346 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988636 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708271 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726993 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084679 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934180 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217887 5.374848 12.012010 39 1 0 0.573432 6.221113 14.214736 40 1 0 0.611180 10.235627 12.696368 41 1 0 1.258289 9.376605 10.470356 42 1 0 4.713460 8.545385 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030153 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027736 39 H 6.720189 12.879666 10.420688 9.387535 9.294455 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394975 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279876 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390378 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746369 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021117 26 C 11.443654 10.009225 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978229 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199109 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495485 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353963 39 H 13.575318 12.117802 10.211565 9.408160 10.342651 40 H 12.356506 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718898 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000739 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041146 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666937 38 H 8.996785 10.104602 10.582921 10.075394 8.996779 39 H 11.060538 12.062833 12.374866 11.774168 10.784660 40 H 9.915989 10.629754 10.458096 9.580197 8.822492 41 H 7.515778 8.313500 8.233997 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198950 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750207 9.004282 9.370710 8.570117 7.244696 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443512 9.311941 8.855075 11.466960 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905256 9.018628 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494997 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427453402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075543124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000040 -0.000022 0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2630 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000248 -0.000000577 2 9 -0.000001785 0.000002789 0.000000650 3 9 0.000000914 -0.000000035 0.000000338 4 8 -0.000001591 0.000000073 -0.000000586 5 1 -0.000001727 0.000000679 -0.000000348 6 7 -0.000002452 -0.000000385 -0.000001146 7 7 -0.000000900 -0.000000593 -0.000000642 8 7 -0.000001251 -0.000000741 -0.000000846 9 7 0.000000638 -0.000000282 0.000000106 10 7 0.000003673 -0.000000756 0.000001080 11 6 -0.000001648 -0.000000383 -0.000000831 12 6 -0.000002177 -0.000000604 -0.000001135 13 6 -0.000000662 -0.000000908 -0.000000693 14 6 -0.000000701 -0.000000077 -0.000000299 15 6 -0.000000542 0.000000772 0.000000136 16 6 -0.000001258 0.000001436 0.000000197 17 6 -0.000001090 0.000002107 0.000000597 18 6 -0.000000232 0.000002135 0.000000938 19 6 0.000000482 0.000001374 0.000000889 20 6 0.000000304 0.000000774 0.000000480 21 6 0.000000022 -0.000000160 -0.000000067 22 6 -0.000000085 -0.000000211 -0.000000144 23 6 -0.000000559 -0.000000367 -0.000000385 24 6 0.000000389 -0.000000377 -0.000000018 25 6 0.000001086 -0.000000462 0.000000198 26 6 0.000000856 -0.000000596 0.000000053 27 6 0.000001521 -0.000000653 0.000000273 28 6 0.000002425 -0.000000611 0.000000657 29 6 0.000002656 -0.000000497 0.000000825 30 6 0.000001988 -0.000000401 0.000000592 31 6 0.000003128 -0.000000714 0.000000835 32 1 -0.000001609 -0.000000239 -0.000000744 33 1 -0.000002600 -0.000000669 -0.000001339 34 1 -0.000001926 0.000001452 -0.000000048 35 1 -0.000000147 0.000002720 0.000001253 36 1 0.000000722 -0.000000194 0.000000187 37 1 -0.000000913 -0.000000430 -0.000000558 38 1 0.000000160 -0.000000651 -0.000000253 39 1 0.000001344 -0.000000781 0.000000142 40 1 0.000003366 -0.000000443 0.000001100 41 1 0.000002168 -0.000000299 0.000000698 42 1 0.000000031 -0.000001124 -0.000000532 43 1 -0.000000884 -0.000001423 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000008 Search for a local minimum. Step number 190 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -2.18D-11 DEPred=-1.28D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.41670645D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 -0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02626 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08826 0.00000 0.00000 0.00003 0.00003 -3.08823 D80 0.05440 0.00000 0.00000 0.00003 0.00003 0.05443 D81 0.06367 0.00000 0.00000 0.00003 0.00003 0.06370 D82 -3.07686 0.00000 0.00000 0.00003 0.00003 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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=-1.730217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233335 5.344307 7.762073 2 9 0 -0.192796 7.364512 1.408818 3 9 0 2.988642 10.101255 4.849802 4 8 0 2.753299 5.899694 5.089459 5 1 0 1.810210 5.708274 5.017221 6 7 0 4.879505 6.223220 1.535624 7 7 0 4.822765 8.231659 2.565764 8 7 0 4.702744 7.230413 3.465416 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129057 9.168655 15.927189 11 6 0 4.929761 7.575331 1.428896 12 6 0 4.726988 6.045083 2.832380 13 6 0 4.435480 7.514588 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056953 2.292427 18 6 0 0.538594 9.448515 2.268183 19 6 0 1.343689 10.156667 3.144540 20 6 0 2.093882 9.443100 4.035543 21 6 0 2.584506 7.821474 6.499728 22 6 0 2.229476 7.105357 7.620682 23 6 0 1.796154 5.502946 9.373470 24 6 0 1.660163 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084710 6.438181 12.147085 27 6 0 0.722430 6.908536 13.395455 28 6 0 0.550628 8.280952 13.594278 29 6 0 0.744787 9.175769 12.537570 30 6 0 1.106494 8.695416 11.294132 31 6 0 0.175608 8.770773 14.882163 32 1 0 5.055385 8.089311 0.490454 33 1 0 4.634177 5.108348 3.353484 34 1 0 1.258244 6.267570 3.202137 35 1 0 -0.146270 9.934193 1.579234 36 1 0 2.592005 8.895554 6.618912 37 1 0 1.648496 4.628801 9.985846 38 1 0 1.217944 5.374853 12.012024 39 1 0 0.573491 6.221116 14.214751 40 1 0 0.611127 10.235622 12.696357 41 1 0 1.258233 9.376601 10.470343 42 1 0 4.713461 8.545378 5.033830 43 1 0 5.020851 6.851104 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801021 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669824 7 N 6.484101 5.219801 3.475087 4.011207 4.631695 8 N 5.302512 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576512 5.108187 12 C 5.568775 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417663 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029031 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300968 26 C 4.663071 10.853594 8.384116 7.272155 7.203754 27 C 6.038596 12.030172 9.399860 8.609980 8.533388 28 C 6.743145 12.242467 9.258687 9.102423 9.042739 29 C 6.300893 11.314100 8.061835 8.380999 8.349509 30 C 4.997514 10.058772 6.859172 7.001856 6.986977 31 C 8.165206 13.551543 10.503885 10.525428 10.457911 32 H 8.268945 5.376999 5.227166 5.589711 6.057401 33 H 5.025473 5.672007 5.465882 2.679093 3.332074 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059594 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623823 5.177872 5.087106 38 H 4.369673 10.880116 8.761944 7.110181 7.027746 39 H 6.720189 12.879693 10.420686 9.387536 9.294463 40 H 7.134681 11.674678 8.199942 9.014103 8.994654 41 H 4.954285 9.394957 5.925362 6.578602 6.595289 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636996 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715697 3.435966 5.579979 12.900106 17 C 4.757620 4.279878 4.388758 6.621087 13.697110 18 C 5.457351 4.463566 4.867596 6.861517 13.678177 19 C 5.528347 4.018035 4.466450 6.153802 12.905087 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439891 9.438707 3.704820 4.818496 27 C 12.585966 11.655283 10.702906 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119275 3.586219 5.785940 13.125085 35 H 6.247531 5.344453 5.863535 7.794858 14.368373 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685670 38 H 11.130216 10.506565 9.414428 4.059817 5.615680 39 H 13.390371 12.561748 11.559309 5.803115 3.480517 40 H 12.604776 11.152697 10.534841 4.841860 3.482035 41 H 10.143305 8.746379 8.095665 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612350 11.872687 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484912 4.662939 4.679196 3.815961 2.384400 18 C 4.847223 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969159 7.608756 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443649 10.009218 8.100947 7.267669 8.221875 27 C 12.702157 11.329634 9.336433 8.525508 9.416482 28 C 12.948792 11.758382 9.598526 8.809875 9.571112 29 C 11.978232 10.947595 8.687382 7.912679 8.567756 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281899 3.495484 3.790415 2.785412 2.174664 35 H 5.599368 6.359575 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516596 5.651035 6.785040 38 H 11.429011 9.850303 8.137403 7.309227 8.353971 39 H 13.575311 12.117793 10.211551 9.408158 10.342659 40 H 12.356513 11.480373 9.142535 8.407970 8.942003 41 H 9.923328 9.026060 6.718910 5.936232 6.510569 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082657 5.489168 4.282132 23 C 6.431180 7.629161 8.223994 7.788544 6.641304 24 C 6.545372 7.634434 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098714 8.430216 7.405386 26 C 8.961220 10.000754 10.341811 9.743717 8.708908 27 C 10.185907 11.163515 11.414967 10.771146 9.793511 28 C 10.427607 11.304072 11.386122 10.646327 9.752007 29 C 9.496605 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075099 8.282956 7.363496 31 C 11.786429 12.615668 12.637388 11.876738 11.035441 32 H 4.728558 4.847661 5.040750 5.009473 4.813616 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287617 8.493304 9.166452 8.800777 7.666938 38 H 8.996803 10.104626 10.582943 10.075407 8.996786 39 H 11.060554 12.062854 12.374886 11.774181 10.784667 40 H 9.915982 10.629745 10.458088 9.580192 8.822491 41 H 7.515767 8.313485 8.233983 7.367713 6.489174 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004625 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732663 9.809171 9.939381 11.272770 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600948 6.241743 6.585053 7.952694 35 H 6.010989 7.081354 9.173826 8.918118 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704201 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524692 5.229448 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575730 10.926282 11.472343 10.771198 9.400292 34 H 8.948258 10.227496 10.609007 9.791404 8.449725 35 H 11.198968 12.228341 12.148257 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258723 9.408738 9.522624 8.511984 7.226624 43 H 7.750191 9.004268 9.370706 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994213 5.009016 3.572622 0.000000 35 H 13.357584 5.625499 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580216 10.665106 7.289203 6.989747 10.101459 38 H 4.566884 12.443505 9.311927 8.855094 11.466986 39 H 2.665426 14.557948 11.648801 11.033980 13.189438 40 H 2.667060 13.165946 11.391362 10.310403 11.146969 41 H 4.582931 10.755169 8.959055 7.905245 9.018611 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779245 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201674 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313433 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424135 10.335901 8.854398 43 H 3.371640 6.048259 7.698147 9.818785 9.106271 41 42 43 41 H 0.000000 42 H 6.495013 0.000000 43 H 6.738162 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426352466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074442202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000027 0.000015 -0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1964 732. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001123 -0.000000275 -0.000000542 2 9 -0.000001787 0.000002788 0.000000660 3 9 0.000000988 0.000000032 0.000000398 4 8 -0.000001619 0.000000080 -0.000000585 5 1 -0.000001721 0.000000665 -0.000000357 6 7 -0.000002439 -0.000000395 -0.000001114 7 7 -0.000000936 -0.000000608 -0.000000647 8 7 -0.000001210 -0.000000709 -0.000000797 9 7 0.000000625 -0.000000296 0.000000127 10 7 0.000003667 -0.000000760 0.000001070 11 6 -0.000001639 -0.000000394 -0.000000826 12 6 -0.000002214 -0.000000604 -0.000001207 13 6 -0.000000644 -0.000000910 -0.000000731 14 6 -0.000000678 -0.000000027 -0.000000349 15 6 -0.000000543 0.000000688 0.000000152 16 6 -0.000001229 0.000001442 0.000000240 17 6 -0.000001093 0.000002094 0.000000578 18 6 -0.000000237 0.000002143 0.000000931 19 6 0.000000448 0.000001480 0.000000841 20 6 0.000000230 0.000000664 0.000000443 21 6 0.000000005 -0.000000146 -0.000000017 22 6 -0.000000104 -0.000000202 -0.000000137 23 6 -0.000000562 -0.000000358 -0.000000399 24 6 0.000000418 -0.000000368 -0.000000072 25 6 0.000001078 -0.000000479 0.000000210 26 6 0.000000854 -0.000000602 0.000000035 27 6 0.000001509 -0.000000698 0.000000265 28 6 0.000002415 -0.000000603 0.000000680 29 6 0.000002679 -0.000000473 0.000000794 30 6 0.000002003 -0.000000391 0.000000583 31 6 0.000003131 -0.000000700 0.000000872 32 1 -0.000001612 -0.000000237 -0.000000739 33 1 -0.000002590 -0.000000664 -0.000001339 34 1 -0.000001919 0.000001461 -0.000000044 35 1 -0.000000133 0.000002708 0.000001267 36 1 0.000000721 -0.000000208 0.000000182 37 1 -0.000000907 -0.000000419 -0.000000571 38 1 0.000000144 -0.000000641 -0.000000250 39 1 0.000001333 -0.000000781 0.000000140 40 1 0.000003374 -0.000000436 0.000001104 41 1 0.000002179 -0.000000304 0.000000707 42 1 0.000000032 -0.000001133 -0.000000531 43 1 -0.000000892 -0.000001423 -0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000016 Search for a local minimum. Step number 191 out of a maximum of 236 All quantities 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= 9.09D-12 DEPred=-1.73D-12 R=-5.26D+00 Trust test=-5.26D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.34640185D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 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1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 -0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00005 -0.00005 -3.08828 D80 0.05443 -0.00000 0.00000 -0.00005 -0.00005 0.05438 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.067359D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233355 5.344308 7.762076 2 9 0 -0.192804 7.364489 1.408832 3 9 0 2.988632 10.101257 4.849799 4 8 0 2.753316 5.899695 5.089462 5 1 0 1.810228 5.708268 5.017226 6 7 0 4.879505 6.223230 1.535619 7 7 0 4.822754 8.231670 2.565757 8 7 0 4.702746 7.230424 3.465410 9 7 0 1.899197 7.717134 8.766762 10 7 0 -0.129072 9.168658 15.927183 11 6 0 4.929749 7.575342 1.428890 12 6 0 4.726997 6.045094 2.832376 13 6 0 4.435486 7.514599 4.850573 14 6 0 2.939407 7.292770 5.172215 15 6 0 2.056324 8.057330 4.144993 16 6 0 1.276532 7.346194 3.234060 17 6 0 0.555191 8.056936 2.292437 18 6 0 0.538577 9.448498 2.268191 19 6 0 1.343672 10.156657 3.144543 20 6 0 2.093872 9.443095 4.035544 21 6 0 2.584514 7.821475 6.499730 22 6 0 2.229487 7.105357 7.620684 23 6 0 1.796169 5.502946 9.373473 24 6 0 1.660170 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084657 6.438177 12.147071 27 6 0 0.722372 6.908533 13.395440 28 6 0 0.550622 8.280953 13.594275 29 6 0 0.744836 9.175774 12.537580 30 6 0 1.106547 8.695421 11.294143 31 6 0 0.175597 8.770775 14.882158 32 1 0 5.055363 8.089321 0.490446 33 1 0 4.634196 5.108359 3.353481 34 1 0 1.258250 6.267558 3.202146 35 1 0 -0.146293 9.934170 1.579244 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648518 4.628800 9.985848 38 1 0 1.217847 5.374845 12.012001 39 1 0 0.573390 6.221110 14.214725 40 1 0 0.611216 10.235631 12.696376 41 1 0 1.258328 9.376608 10.470365 42 1 0 4.713461 8.545390 5.033824 43 1 0 5.020863 6.851119 5.483615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094441 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440430 4.153933 4.669822 7 N 6.484102 5.219798 3.475083 4.011206 4.631691 8 N 5.302515 5.311676 3.618895 2.865076 3.618252 9 N 2.598337 7.657673 4.713121 4.189885 4.254700 10 N 9.320712 14.630160 11.545486 11.681201 11.608718 11 C 7.235835 5.126930 4.674484 4.576511 5.108183 12 C 5.568778 5.288830 4.852254 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524945 3.609041 2.354482 2.456260 2.517825 16 C 5.042419 2.343233 3.623847 2.777727 2.479377 17 C 6.331788 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728436 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417652 6.559730 4.407526 4.361106 24 C 2.557299 8.559283 6.029032 4.879373 4.869718 25 C 3.983313 9.786914 7.035961 6.335607 6.300966 26 C 4.663072 10.853559 8.384120 7.272155 7.203743 27 C 6.038597 12.030138 9.399862 8.609980 8.533378 28 C 6.743146 12.242451 9.258686 9.102422 9.042737 29 C 6.300894 11.314104 8.061831 8.380999 8.349514 30 C 4.997515 10.058781 6.859169 7.001857 6.986983 31 C 8.165207 13.551526 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227162 5.589708 6.057397 33 H 5.025477 5.672012 5.465883 2.679096 3.332077 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059589 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189106 7.623824 5.177871 5.087102 38 H 4.369674 10.880065 8.761951 7.110181 7.027728 39 H 6.720190 12.879646 10.420690 9.387535 9.294449 40 H 7.134682 11.674697 8.199935 9.014104 8.994664 41 H 4.954286 9.394987 5.925355 6.578603 6.595304 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902828 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636936 12.034575 16 C 4.138498 3.715695 3.435967 5.579973 12.900095 17 C 4.757620 4.279875 4.388759 6.621080 13.697096 18 C 5.457350 4.463562 4.867596 6.861511 13.678162 19 C 5.528345 4.018032 4.466450 6.153797 12.905076 20 C 4.937298 3.327855 3.468024 5.039966 12.100738 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453267 7.934176 6.807171 2.298117 7.752104 24 C 8.844085 7.969742 6.992068 1.332971 6.837549 25 C 10.264088 9.270738 8.353273 2.431061 5.370234 26 C 11.271646 10.439903 9.438722 3.704821 4.818496 27 C 12.585975 11.655293 10.702919 4.843905 3.498978 28 C 12.976311 11.827162 10.997166 5.043950 2.586979 29 C 12.118423 10.814712 10.087304 4.204671 3.500453 30 C 10.750616 9.497894 8.738874 2.823650 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986573 4.119273 3.586220 5.785934 13.125075 35 H 6.247530 5.344449 5.863535 7.794850 14.368356 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685674 38 H 11.130233 10.506585 9.414452 4.059819 5.615680 39 H 13.390384 12.561764 11.559328 5.803116 3.480517 40 H 12.604767 11.152683 10.534828 4.841858 3.482036 41 H 10.143294 8.746361 8.095647 2.463094 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000113 3.234047 2.078033 4.612356 11.872697 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426262 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188158 5.609756 4.707550 5.824909 24 C 8.969161 7.608759 5.669436 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443658 10.009231 8.100965 7.267672 8.221864 27 C 12.702165 11.329645 9.336449 8.525510 9.416472 28 C 12.948794 11.758386 9.598531 8.809875 9.571107 29 C 11.978226 10.947591 8.687375 7.912677 8.567756 30 C 10.639299 9.577755 7.348182 6.542539 7.240137 31 C 14.318570 13.165934 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281897 3.495486 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915496 6.516600 5.651035 6.785036 38 H 11.429027 9.850324 8.137432 7.309232 8.353956 39 H 13.575324 12.117810 10.211574 9.408161 10.342645 40 H 12.356501 11.480363 9.142520 8.407966 8.942006 41 H 9.923314 9.026047 6.718889 5.936228 6.510578 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272007 2.990417 22 C 4.495397 5.665597 6.082653 5.489165 4.282130 23 C 6.431172 7.629152 8.223986 7.788539 6.641301 24 C 6.545364 7.634425 7.998955 7.393604 6.290130 25 C 7.850298 8.852049 9.098704 8.430209 7.405382 26 C 8.961199 10.000727 10.341785 9.743700 8.708899 27 C 10.185887 11.163488 11.414941 10.771129 9.793501 28 C 10.427597 11.304059 11.386109 10.646318 9.752001 29 C 9.496607 10.307799 10.275081 9.463080 8.612548 30 C 8.173998 9.041149 9.075105 8.282960 7.363497 31 C 11.786419 12.615654 12.637374 11.876728 11.035434 32 H 4.728554 4.847656 5.040744 5.009467 4.813612 33 H 4.036840 5.143754 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287609 8.493295 9.166444 8.800772 7.666935 38 H 8.996772 10.104586 10.582906 10.075384 8.996774 39 H 11.060526 12.062817 12.374851 11.774158 10.784655 40 H 9.915992 10.629760 10.458102 9.580200 8.822493 41 H 7.515784 8.313509 8.234007 7.367728 6.489181 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157355 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211264 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289579 6.667113 7.264850 8.713827 34 H 3.879135 4.600944 6.241735 6.585045 7.952685 35 H 6.010987 7.081350 9.173816 8.918108 9.959509 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183762 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049761 5.868277 7.063601 43 H 2.812450 3.524696 5.229456 5.430414 6.752145 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424561 13.664112 13.857841 12.841124 11.518697 33 H 9.575744 10.926295 11.472349 10.771196 9.400289 34 H 8.948236 10.227475 10.608998 9.791406 8.449730 35 H 11.198936 12.228309 12.148242 11.020635 9.873367 36 H 6.234690 7.305144 7.293880 6.206545 4.909627 37 H 2.874486 4.204788 5.250176 5.291782 4.306132 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258744 9.408757 9.522630 8.511975 7.226613 43 H 7.750219 9.004293 9.370715 8.570114 7.244692 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994203 5.009013 3.572626 0.000000 35 H 13.357567 5.625493 7.020644 4.248599 0.000000 36 H 8.610217 6.654039 5.401521 4.512158 5.828830 37 H 6.580220 10.665105 7.289207 6.989739 10.101450 38 H 4.566884 12.443518 9.311950 8.855061 11.466941 39 H 2.665426 14.557958 11.648819 11.033952 13.189395 40 H 2.667060 13.165934 11.391355 10.310414 11.146987 41 H 4.582931 10.755155 8.959044 7.905263 9.018640 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746827 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585524 2.201671 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531072 6.313439 4.946070 4.292225 0.000000 41 H 4.104120 4.788391 4.288635 4.944345 2.472205 42 H 2.671270 7.018269 8.424169 10.335928 8.854378 43 H 3.371640 6.048265 7.698191 9.818820 9.106252 41 42 43 41 H 0.000000 42 H 6.494986 0.000000 43 H 6.738133 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428625023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076714723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000046 -0.000025 0.000014 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2139 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3047 2902. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001154 -0.000000205 -0.000000584 2 9 -0.000001779 0.000002786 0.000000634 3 9 0.000000894 -0.000000056 0.000000332 4 8 -0.000001536 0.000000069 -0.000000582 5 1 -0.000001751 0.000000688 -0.000000335 6 7 -0.000002477 -0.000000357 -0.000001188 7 7 -0.000000845 -0.000000583 -0.000000623 8 7 -0.000001318 -0.000000787 -0.000000932 9 7 0.000000649 -0.000000264 0.000000079 10 7 0.000003690 -0.000000764 0.000001053 11 6 -0.000001662 -0.000000381 -0.000000839 12 6 -0.000002108 -0.000000591 -0.000001028 13 6 -0.000000696 -0.000000913 -0.000000648 14 6 -0.000000746 -0.000000084 -0.000000245 15 6 -0.000000523 0.000000750 0.000000147 16 6 -0.000001271 0.000001435 0.000000163 17 6 -0.000001085 0.000002159 0.000000620 18 6 -0.000000239 0.000002098 0.000000946 19 6 0.000000458 0.000001347 0.000000870 20 6 0.000000355 0.000000823 0.000000488 21 6 0.000000048 -0.000000184 -0.000000167 22 6 -0.000000062 -0.000000240 -0.000000122 23 6 -0.000000540 -0.000000389 -0.000000397 24 6 0.000000347 -0.000000386 0.000000034 25 6 0.000001095 -0.000000432 0.000000189 26 6 0.000000852 -0.000000599 0.000000057 27 6 0.000001530 -0.000000649 0.000000266 28 6 0.000002447 -0.000000645 0.000000605 29 6 0.000002651 -0.000000489 0.000000823 30 6 0.000001994 -0.000000424 0.000000574 31 6 0.000003084 -0.000000679 0.000000922 32 1 -0.000001607 -0.000000240 -0.000000752 33 1 -0.000002611 -0.000000681 -0.000001337 34 1 -0.000001941 0.000001457 -0.000000056 35 1 -0.000000152 0.000002730 0.000001251 36 1 0.000000723 -0.000000174 0.000000201 37 1 -0.000000918 -0.000000433 -0.000000546 38 1 0.000000169 -0.000000658 -0.000000260 39 1 0.000001342 -0.000000785 0.000000153 40 1 0.000003364 -0.000000435 0.000001105 41 1 0.000002164 -0.000000296 0.000000699 42 1 0.000000030 -0.000001114 -0.000000531 43 1 -0.000000866 -0.000001426 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000019 Search for a local minimum. Step number 192 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -2.59D-11 DEPred=-5.07D-12 R= 5.12D+00 Trust test= 5.12D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.38359214D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 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1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00005 0.00005 -3.08823 D80 0.05438 0.00000 0.00000 0.00005 0.00005 0.05443 D81 0.06365 0.00000 0.00000 0.00005 0.00005 0.06370 D82 -3.07688 0.00000 0.00000 0.00005 0.00005 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.221104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233334 5.344307 7.762073 2 9 0 -0.192796 7.364513 1.408817 3 9 0 2.988642 10.101255 4.849802 4 8 0 2.753299 5.899694 5.089459 5 1 0 1.810210 5.708274 5.017221 6 7 0 4.879506 6.223220 1.535624 7 7 0 4.822766 8.231659 2.565765 8 7 0 4.702744 7.230413 3.465416 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129056 9.168655 15.927189 11 6 0 4.929762 7.575332 1.428897 12 6 0 4.726989 6.045083 2.832380 13 6 0 4.435480 7.514588 4.850578 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234051 17 6 0 0.555199 8.056953 2.292427 18 6 0 0.538593 9.448515 2.268183 19 6 0 1.343689 10.156667 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584506 7.821474 6.499728 22 6 0 2.229475 7.105357 7.620682 23 6 0 1.796153 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084710 6.438181 12.147085 27 6 0 0.722430 6.908536 13.395455 28 6 0 0.550628 8.280952 13.594278 29 6 0 0.744787 9.175769 12.537570 30 6 0 1.106494 8.695416 11.294132 31 6 0 0.175608 8.770773 14.882163 32 1 0 5.055386 8.089311 0.490455 33 1 0 4.634177 5.108348 3.353484 34 1 0 1.258244 6.267570 3.202136 35 1 0 -0.146270 9.934193 1.579234 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648495 4.628801 9.985846 38 1 0 1.217944 5.374853 12.012024 39 1 0 0.573492 6.221116 14.214751 40 1 0 0.611127 10.235622 12.696357 41 1 0 1.258232 9.376601 10.470343 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020851 6.851104 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219801 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657682 4.713120 4.189885 4.254702 10 N 9.320711 14.630179 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576513 5.108188 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417663 6.559729 4.407526 4.361108 24 C 2.557299 8.559295 6.029031 4.879373 4.869720 25 C 3.983313 9.786928 7.035961 6.335607 6.300968 26 C 4.663071 10.853594 8.384116 7.272155 7.203754 27 C 6.038596 12.030173 9.399860 8.609981 8.533388 28 C 6.743145 12.242467 9.258687 9.102423 9.042739 29 C 6.300893 11.314100 8.061835 8.380999 8.349509 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551544 10.503885 10.525428 10.457911 32 H 8.268945 5.377000 5.227166 5.589711 6.057402 33 H 5.025473 5.672007 5.465882 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189118 7.623823 5.177872 5.087106 38 H 4.369672 10.880116 8.761944 7.110181 7.027746 39 H 6.720189 12.879694 10.420686 9.387536 9.294463 40 H 7.134681 11.674678 8.199942 9.014103 8.994654 41 H 4.954285 9.394958 5.925362 6.578603 6.595289 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520259 14.280272 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715698 3.435967 5.579979 12.900107 17 C 4.757621 4.279878 4.388758 6.621087 13.697111 18 C 5.457352 4.463566 4.867596 6.861517 13.678177 19 C 5.528347 4.018036 4.466451 6.153802 12.905087 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439891 9.438707 3.704820 4.818496 27 C 12.585966 11.655282 10.702906 4.843904 3.498978 28 C 12.976309 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823652 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119276 3.586219 5.785940 13.125086 35 H 6.247531 5.344453 5.863536 7.794857 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130216 10.506564 9.414427 4.059817 5.615680 39 H 13.390371 12.561748 11.559309 5.803115 3.480517 40 H 12.604776 11.152697 10.534841 4.841860 3.482035 41 H 10.143305 8.746379 8.095665 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937491 43 H 4.000113 3.234046 2.078033 4.612350 11.872687 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969160 7.608756 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989847 6.140868 7.021120 26 C 11.443649 10.009218 8.100946 7.267669 8.221876 27 C 12.702157 11.329633 9.336433 8.525508 9.416483 28 C 12.948792 11.758382 9.598525 8.809875 9.571113 29 C 11.978232 10.947595 8.687381 7.912679 8.567757 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970743 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516596 5.651035 6.785041 38 H 11.429010 9.850302 8.137402 7.309227 8.353971 39 H 13.575311 12.117792 10.211551 9.408158 10.342660 40 H 12.356513 11.480373 9.142535 8.407970 8.942003 41 H 9.923328 9.026060 6.718910 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082657 5.489168 4.282132 23 C 6.431180 7.629161 8.223994 7.788544 6.641304 24 C 6.545372 7.634435 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098714 8.430216 7.405386 26 C 8.961220 10.000755 10.341811 9.743717 8.708908 27 C 10.185908 11.163515 11.414968 10.771146 9.793511 28 C 10.427607 11.304072 11.386123 10.646328 9.752007 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075099 8.282956 7.363496 31 C 11.786430 12.615668 12.637388 11.876738 11.035441 32 H 4.728559 4.847662 5.040751 5.009474 4.813616 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287617 8.493304 9.166452 8.800777 7.666938 38 H 8.996803 10.104626 10.582943 10.075407 8.996786 39 H 11.060554 12.062855 12.374887 11.774181 10.784667 40 H 9.915983 10.629745 10.458088 9.580192 8.822491 41 H 7.515767 8.313485 8.233983 7.367713 6.489174 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004625 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600949 6.241743 6.585054 7.952695 35 H 6.010988 7.081354 9.173826 8.918117 9.959521 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524691 5.229448 5.430405 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575730 10.926282 11.472343 10.771198 9.400292 34 H 8.948259 10.227497 10.609008 9.791404 8.449726 35 H 11.198968 12.228341 12.148258 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206550 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258722 9.408738 9.522624 8.511984 7.226623 43 H 7.750191 9.004268 9.370705 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994213 5.009017 3.572621 0.000000 35 H 13.357585 5.625501 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989748 10.101459 38 H 4.566885 12.443504 9.311927 8.855094 11.466986 39 H 2.665426 14.557948 11.648800 11.033981 13.189439 40 H 2.667060 13.165946 11.391362 10.310404 11.146969 41 H 4.582931 10.755169 8.959055 7.905245 9.018611 42 H 10.845854 4.578993 3.826620 4.525709 6.122093 43 H 10.746818 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313433 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424134 10.335900 8.854398 43 H 3.371640 6.048259 7.698146 9.818784 9.106271 41 42 43 41 H 0.000000 42 H 6.495013 0.000000 43 H 6.738162 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426074199 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074163944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000046 0.000026 -0.000014 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3437 1157. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001115 -0.000000295 -0.000000543 2 9 -0.000001788 0.000002789 0.000000667 3 9 0.000000997 0.000000041 0.000000400 4 8 -0.000001645 0.000000080 -0.000000589 5 1 -0.000001710 0.000000663 -0.000000363 6 7 -0.000002428 -0.000000407 -0.000001095 7 7 -0.000000959 -0.000000609 -0.000000655 8 7 -0.000001187 -0.000000691 -0.000000760 9 7 0.000000618 -0.000000308 0.000000143 10 7 0.000003660 -0.000000757 0.000001078 11 6 -0.000001633 -0.000000396 -0.000000823 12 6 -0.000002242 -0.000000611 -0.000001253 13 6 -0.000000626 -0.000000902 -0.000000749 14 6 -0.000000661 -0.000000031 -0.000000362 15 6 -0.000000546 0.000000706 0.000000149 16 6 -0.000001227 0.000001440 0.000000250 17 6 -0.000001097 0.000002064 0.000000569 18 6 -0.000000236 0.000002158 0.000000923 19 6 0.000000465 0.000001496 0.000000856 20 6 0.000000209 0.000000642 0.000000440 21 6 -0.000000006 -0.000000141 0.000000025 22 6 -0.000000113 -0.000000184 -0.000000147 23 6 -0.000000565 -0.000000349 -0.000000393 24 6 0.000000439 -0.000000360 -0.000000097 25 6 0.000001072 -0.000000490 0.000000213 26 6 0.000000853 -0.000000599 0.000000033 27 6 0.000001506 -0.000000706 0.000000265 28 6 0.000002409 -0.000000592 0.000000690 29 6 0.000002683 -0.000000473 0.000000791 30 6 0.000002001 -0.000000388 0.000000593 31 6 0.000003146 -0.000000710 0.000000849 32 1 -0.000001613 -0.000000237 -0.000000735 33 1 -0.000002586 -0.000000659 -0.000001340 34 1 -0.000001913 0.000001457 -0.000000041 35 1 -0.000000133 0.000002706 0.000001265 36 1 0.000000721 -0.000000216 0.000000175 37 1 -0.000000907 -0.000000415 -0.000000579 38 1 0.000000140 -0.000000636 -0.000000244 39 1 0.000001332 -0.000000778 0.000000138 40 1 0.000003376 -0.000000439 0.000001105 41 1 0.000002181 -0.000000305 0.000000707 42 1 0.000000032 -0.000001136 -0.000000531 43 1 -0.000000900 -0.000001422 -0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003660 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000022 Search for a local minimum. Step number 193 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 1.36D-11 DEPred=-5.22D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-7.64947946D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00006 -0.00006 -3.08829 D80 0.05443 -0.00000 0.00000 -0.00006 -0.00006 0.05437 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000039 0.000004 NO Predicted change in Energy=-8.240983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233360 5.344308 7.762077 2 9 0 -0.192806 7.364483 1.408836 3 9 0 2.988629 10.101257 4.849798 4 8 0 2.753320 5.899695 5.089463 5 1 0 1.810233 5.708267 5.017227 6 7 0 4.879505 6.223232 1.535617 7 7 0 4.822751 8.231673 2.565755 8 7 0 4.702747 7.230427 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129076 9.168659 15.927181 11 6 0 4.929747 7.575345 1.428888 12 6 0 4.726999 6.045096 2.832375 13 6 0 4.435487 7.514602 4.850572 14 6 0 2.939409 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144994 16 6 0 1.276532 7.346191 3.234062 17 6 0 0.555189 8.056932 2.292440 18 6 0 0.538573 9.448493 2.268193 19 6 0 1.343667 10.156654 3.144544 20 6 0 2.093869 9.443094 4.035545 21 6 0 2.584516 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796173 5.502946 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084643 6.438176 12.147068 27 6 0 0.722357 6.908532 13.395436 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744849 9.175776 12.537583 30 6 0 1.106561 8.695422 11.294146 31 6 0 0.175594 8.770776 14.882156 32 1 0 5.055358 8.089324 0.490444 33 1 0 4.634201 5.108362 3.353481 34 1 0 1.258252 6.267555 3.202149 35 1 0 -0.146299 9.934164 1.579247 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648524 4.628800 9.985849 38 1 0 1.217822 5.374843 12.011995 39 1 0 0.573363 6.221109 14.214719 40 1 0 0.611240 10.235633 12.696381 41 1 0 1.258353 9.376610 10.470370 42 1 0 4.713461 8.545394 5.033823 43 1 0 5.020866 6.851123 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631691 8 N 5.302516 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630156 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246929 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809964 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417649 6.559730 4.407526 4.361105 24 C 2.557299 8.559280 6.029032 4.879372 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853550 8.384121 7.272154 7.203740 27 C 6.038597 12.030129 9.399863 8.609980 8.533375 28 C 6.743147 12.242447 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061830 8.380999 8.349516 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551522 10.503884 10.525427 10.457908 32 H 8.268944 5.376994 5.227161 5.589708 6.057396 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977876 35 H 8.059587 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189103 7.623824 5.177871 5.087102 38 H 4.369674 10.880052 8.761953 7.110181 7.027723 39 H 6.720190 12.879633 10.420691 9.387535 9.294445 40 H 7.134682 11.674702 8.199933 9.014104 8.994667 41 H 4.954286 9.394995 5.925353 6.578604 6.595308 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715694 3.435967 5.579971 12.900092 17 C 4.757620 4.279874 4.388759 6.621078 13.697092 18 C 5.457350 4.463561 4.867596 6.861509 13.678158 19 C 5.528345 4.018031 4.466450 6.153796 12.905073 20 C 4.937298 3.327854 3.468024 5.039966 12.100736 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752104 24 C 8.844086 7.969743 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271649 10.439906 9.438725 3.704821 4.818496 27 C 12.585977 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118421 10.814710 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738872 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119273 3.586220 5.785932 13.125072 35 H 6.247530 5.344448 5.863535 7.794848 14.368351 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685675 38 H 11.130237 10.506590 9.414458 4.059820 5.615679 39 H 13.390387 12.561768 11.559333 5.803117 3.480517 40 H 12.604764 11.152679 10.534825 4.841857 3.482036 41 H 10.143290 8.746356 8.095643 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937499 43 H 4.000112 3.234048 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484908 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564749 2.556191 3.607861 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009234 8.100969 7.267672 8.221862 27 C 12.702167 11.329648 9.336453 8.525510 9.416469 28 C 12.948794 11.758387 9.598532 8.809875 9.571105 29 C 11.978224 10.947590 8.687373 7.912676 8.567756 30 C 10.639297 9.577754 7.348179 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429031 9.850329 8.137440 7.309233 8.353953 39 H 13.575327 12.117814 10.211580 9.408161 10.342642 40 H 12.356498 11.480361 9.142516 8.407965 8.942007 41 H 9.923311 9.026043 6.718883 5.936227 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973830 4.272006 2.990416 22 C 4.495396 5.665596 6.082652 5.489165 4.282130 23 C 6.431170 7.629150 8.223984 7.788538 6.641301 24 C 6.545362 7.634423 7.998952 7.393603 6.290129 25 C 7.850296 8.852046 9.098701 8.430207 7.405381 26 C 8.961193 10.000719 10.341778 9.743696 8.708896 27 C 10.185881 11.163481 11.414934 10.771124 9.793499 28 C 10.427594 11.304056 11.386106 10.646315 9.752000 29 C 9.496608 10.307800 10.275081 9.463080 8.612547 30 C 8.174000 9.041151 9.075107 8.282960 7.363497 31 C 11.786416 12.615650 12.637370 11.876725 11.035433 32 H 4.728554 4.847655 5.040742 5.009466 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493293 9.166442 8.800770 7.666934 38 H 8.996764 10.104575 10.582896 10.075378 8.996771 39 H 11.060519 12.062807 12.374841 11.774152 10.784652 40 H 9.915995 10.629764 10.458105 9.580202 8.822493 41 H 7.515789 8.313516 8.234013 7.367732 6.489183 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632611 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010987 7.081348 9.173814 8.918105 9.959506 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049762 5.868278 7.063603 43 H 2.812450 3.524697 5.229458 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841122 11.518695 33 H 9.575748 10.926299 11.472351 10.771196 9.400288 34 H 8.948230 10.227470 10.608995 9.791407 8.449732 35 H 11.198928 12.228301 12.148238 11.020636 9.873369 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258750 9.408762 9.522631 8.511973 7.226610 43 H 7.750226 9.004300 9.370717 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994200 5.009012 3.572628 0.000000 35 H 13.357563 5.625492 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512157 5.828830 37 H 6.580221 10.665105 7.289208 6.989737 10.101448 38 H 4.566884 12.443522 9.311956 8.855052 11.466929 39 H 2.665426 14.557961 11.648824 11.033944 13.189384 40 H 2.667060 13.165930 11.391353 10.310417 11.146991 41 H 4.582931 10.755152 8.959041 7.905268 9.018647 42 H 10.845861 4.578994 3.826620 4.525710 6.122094 43 H 10.746829 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302041 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424178 10.335935 8.854373 43 H 3.371640 6.048267 7.698202 9.818829 9.106246 41 42 43 41 H 0.000000 42 H 6.494978 0.000000 43 H 6.738125 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429196009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077285702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000059 -0.000032 0.000018 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3184 1050. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2144 1811. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001159 -0.000000193 -0.000000587 2 9 -0.000001779 0.000002786 0.000000630 3 9 0.000000876 -0.000000073 0.000000319 4 8 -0.000001520 0.000000070 -0.000000579 5 1 -0.000001756 0.000000692 -0.000000332 6 7 -0.000002483 -0.000000350 -0.000001202 7 7 -0.000000828 -0.000000580 -0.000000620 8 7 -0.000001335 -0.000000801 -0.000000954 9 7 0.000000655 -0.000000261 0.000000069 10 7 0.000003694 -0.000000765 0.000001049 11 6 -0.000001665 -0.000000379 -0.000000842 12 6 -0.000002089 -0.000000588 -0.000000997 13 6 -0.000000706 -0.000000915 -0.000000633 14 6 -0.000000758 -0.000000095 -0.000000228 15 6 -0.000000522 0.000000761 0.000000144 16 6 -0.000001277 0.000001434 0.000000152 17 6 -0.000001083 0.000002173 0.000000626 18 6 -0.000000240 0.000002088 0.000000949 19 6 0.000000458 0.000001329 0.000000872 20 6 0.000000379 0.000000848 0.000000499 21 6 0.000000056 -0.000000192 -0.000000190 22 6 -0.000000055 -0.000000244 -0.000000119 23 6 -0.000000539 -0.000000394 -0.000000397 24 6 0.000000331 -0.000000389 0.000000052 25 6 0.000001101 -0.000000425 0.000000186 26 6 0.000000854 -0.000000597 0.000000058 27 6 0.000001534 -0.000000645 0.000000267 28 6 0.000002452 -0.000000652 0.000000594 29 6 0.000002645 -0.000000488 0.000000824 30 6 0.000001992 -0.000000430 0.000000570 31 6 0.000003074 -0.000000673 0.000000936 32 1 -0.000001606 -0.000000240 -0.000000754 33 1 -0.000002615 -0.000000683 -0.000001336 34 1 -0.000001944 0.000001457 -0.000000059 35 1 -0.000000153 0.000002733 0.000001249 36 1 0.000000724 -0.000000169 0.000000203 37 1 -0.000000919 -0.000000435 -0.000000540 38 1 0.000000174 -0.000000662 -0.000000262 39 1 0.000001344 -0.000000785 0.000000155 40 1 0.000003362 -0.000000434 0.000001105 41 1 0.000002160 -0.000000295 0.000000699 42 1 0.000000030 -0.000001111 -0.000000531 43 1 -0.000000861 -0.000001426 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000026 Search for a local minimum. Step number 194 out of a maximum of 236 All quantities 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= -2.14D-11 DEPred=-8.24D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.03340316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10583 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D79 -3.08829 0.00000 0.00000 0.00007 0.00007 -3.08822 D80 0.05437 0.00000 0.00000 0.00007 0.00007 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06371 D82 -3.07689 0.00000 0.00000 0.00007 0.00007 -3.07682 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13496 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.063608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233331 5.344307 7.762072 2 9 0 -0.192794 7.364516 1.408814 3 9 0 2.988643 10.101254 4.849803 4 8 0 2.753296 5.899694 5.089459 5 1 0 1.810207 5.708275 5.017220 6 7 0 4.879506 6.223218 1.535625 7 7 0 4.822768 8.231657 2.565766 8 7 0 4.702744 7.230411 3.465417 9 7 0 1.899190 7.717134 8.766761 10 7 0 -0.129053 9.168655 15.927191 11 6 0 4.929765 7.575330 1.428898 12 6 0 4.726987 6.045081 2.832381 13 6 0 4.435479 7.514587 4.850578 14 6 0 2.939397 7.292767 5.172214 15 6 0 2.056325 8.057336 4.144988 16 6 0 1.276532 7.346207 3.234050 17 6 0 0.555201 8.056956 2.292425 18 6 0 0.538596 9.448518 2.268182 19 6 0 1.343691 10.156669 3.144539 20 6 0 2.093883 9.443101 4.035543 21 6 0 2.584504 7.821474 6.499728 22 6 0 2.229473 7.105357 7.620682 23 6 0 1.796151 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279215 7.323971 11.084327 26 6 0 1.084719 6.438182 12.147087 27 6 0 0.722440 6.908536 13.395458 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744779 9.175768 12.537569 30 6 0 1.106485 8.695416 11.294130 31 6 0 0.175610 8.770772 14.882164 32 1 0 5.055390 8.089310 0.490456 33 1 0 4.634174 5.108347 3.353484 34 1 0 1.258243 6.267572 3.202134 35 1 0 -0.146267 9.934197 1.579232 36 1 0 2.592003 8.895554 6.618911 37 1 0 1.648491 4.628801 9.985845 38 1 0 1.217961 5.374854 12.012028 39 1 0 0.573509 6.221117 14.214756 40 1 0 0.611113 10.235621 12.696354 41 1 0 1.258216 9.376599 10.470339 42 1 0 4.713460 8.545376 5.033832 43 1 0 5.020848 6.851102 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094449 0.000000 3 F 5.628530 5.426940 0.000000 4 O 2.778791 4.936831 4.214965 0.000000 5 H 2.801021 4.446993 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657683 4.713120 4.189885 4.254702 10 N 9.320711 14.630182 11.545488 11.681202 11.608722 11 C 7.235835 5.126934 4.674488 4.576513 5.108188 12 C 5.568775 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524948 3.609042 2.354482 2.456260 2.517827 16 C 5.042425 2.343233 3.623847 2.777728 2.479381 17 C 6.331795 1.348976 4.079336 4.160385 3.809968 18 C 7.063958 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843058 2.389684 2.694991 22 C 1.766720 6.672469 4.150845 2.852210 2.984231 23 C 1.677169 8.417665 6.559729 4.407526 4.361109 24 C 2.557299 8.559297 6.029031 4.879373 4.869720 25 C 3.983313 9.786930 7.035960 6.335607 6.300969 26 C 4.663071 10.853601 8.384115 7.272155 7.203756 27 C 6.038596 12.030179 9.399859 8.609981 8.533389 28 C 6.743145 12.242471 9.258687 9.102423 9.042740 29 C 6.300893 11.314100 8.061836 8.380999 8.349509 30 C 4.997514 10.058772 6.859173 7.001856 6.986976 31 C 8.165206 13.551547 10.503885 10.525428 10.457912 32 H 8.268945 5.377001 5.227166 5.589712 6.057403 33 H 5.025472 5.672007 5.465882 2.679093 3.332074 34 H 4.753551 2.554367 4.517325 2.435675 1.977881 35 H 8.059595 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189120 7.623823 5.177872 5.087106 38 H 4.369672 10.880125 8.761943 7.110181 7.027749 39 H 6.720189 12.879702 10.420685 9.387536 9.294466 40 H 7.134681 11.674676 8.199943 9.014103 8.994653 41 H 4.954285 9.394953 5.925363 6.578603 6.595287 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520258 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093892 14 C 4.258255 3.349951 2.454880 3.766018 11.340365 15 C 4.259474 3.190226 2.854673 4.636940 12.034584 16 C 4.138499 3.715698 3.435966 5.579980 12.900109 17 C 4.757621 4.279879 4.388758 6.621089 13.697113 18 C 5.457352 4.463568 4.867597 6.861519 13.678180 19 C 5.528347 4.018037 4.466451 6.153802 12.905089 20 C 4.937300 3.327860 3.468025 5.039969 12.100746 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453265 7.934173 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270735 8.353268 2.431061 5.370234 26 C 11.271635 10.439889 9.438704 3.704820 4.818496 27 C 12.585964 11.655281 10.702903 4.843904 3.498978 28 C 12.976308 11.827159 10.997161 5.043951 2.586979 29 C 12.118428 10.814721 10.087311 4.204673 3.500453 30 C 10.750622 9.497903 8.738882 2.823652 4.818274 31 C 14.378691 13.174990 12.377793 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602232 14.045374 34 H 3.986573 4.119276 3.586219 5.785941 13.125088 35 H 6.247532 5.344455 5.863536 7.794859 14.368377 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838222 7.655901 3.329687 7.685670 38 H 11.130213 10.506561 9.414423 4.059816 5.615681 39 H 13.390369 12.561745 11.559305 5.803115 3.480518 40 H 12.604778 11.152700 10.534843 4.841861 3.482035 41 H 10.143307 8.746382 8.095668 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937490 43 H 4.000113 3.234046 2.078033 4.612349 11.872685 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081321 3.709435 3.552529 2.554301 1.394127 17 C 4.484914 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739901 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771310 5.503597 3.564744 2.556191 3.607865 23 C 8.788090 7.188154 5.609750 4.707550 5.824914 24 C 8.969159 7.608755 5.669430 4.773103 5.746763 25 C 10.325550 9.034229 6.989846 6.140868 7.021121 26 C 11.443647 10.009216 8.100943 7.267669 8.221878 27 C 12.702155 11.329631 9.336430 8.525508 9.416485 28 C 12.948792 11.758381 9.598524 8.809875 9.571114 29 C 11.978233 10.947596 8.687382 7.912680 8.567757 30 C 10.639307 9.577761 7.348191 6.542541 7.240136 31 C 14.318569 13.165929 10.970742 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199111 4.727687 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516596 5.651035 6.785041 38 H 11.429008 9.850299 8.137397 7.309226 8.353974 39 H 13.575309 12.117790 10.211547 9.408158 10.342662 40 H 12.356515 11.480374 9.142537 8.407971 8.942003 41 H 9.923331 9.026062 6.718914 5.936233 6.510568 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495403 5.665603 6.082658 5.489168 4.282132 23 C 6.431181 7.629163 8.223996 7.788545 6.641305 24 C 6.545374 7.634436 7.998965 7.393611 6.290134 25 C 7.850309 8.852062 9.098716 8.430217 7.405387 26 C 8.961224 10.000760 10.341816 9.743720 8.708910 27 C 10.185911 11.163520 11.414972 10.771149 9.793513 28 C 10.427609 11.304075 11.386125 10.646329 9.752008 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075098 8.282956 7.363496 31 C 11.786432 12.615671 12.637391 11.876740 11.035442 32 H 4.728560 4.847664 5.040752 5.009475 4.813617 33 H 4.036836 5.143750 6.065371 6.029634 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287619 8.493306 9.166453 8.800778 7.666939 38 H 8.996808 10.104633 10.582949 10.075411 8.996788 39 H 11.060559 12.062861 12.374893 11.774185 10.784670 40 H 9.915981 10.629743 10.458086 9.580191 8.822491 41 H 7.515764 8.313482 8.233979 7.367711 6.489173 42 H 4.060751 5.004497 5.088613 4.185813 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632607 5.289575 6.667106 7.264844 8.713820 34 H 3.879137 4.600950 6.241745 6.585055 7.952697 35 H 6.010989 7.081355 9.173827 8.918119 9.959523 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856085 5.044668 4.638504 3.393213 40 H 6.936898 6.179004 5.902887 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864665 6.049755 5.868270 7.063594 43 H 2.812448 3.524691 5.229447 5.430404 6.752134 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424552 13.664105 13.857842 12.841133 11.518706 33 H 9.575727 10.926279 11.472342 10.771199 9.400293 34 H 8.948263 10.227501 10.609010 9.791404 8.449725 35 H 11.198973 12.228347 12.148260 11.020631 9.873358 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864546 3.385280 2.139483 1.079659 42 H 8.258719 9.408734 9.522622 8.511985 7.226625 43 H 7.750186 9.004263 9.370703 8.570123 7.244704 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994215 5.009017 3.572621 0.000000 35 H 13.357588 5.625502 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401519 4.512159 5.828831 37 H 6.580216 10.665106 7.289203 6.989749 10.101461 38 H 4.566885 12.443502 9.311923 8.855100 11.466993 39 H 2.665426 14.557946 11.648797 11.033986 13.189446 40 H 2.667060 13.165948 11.391364 10.310402 11.146967 41 H 4.582931 10.755171 8.959057 7.905243 9.018607 42 H 10.845853 4.578993 3.826620 4.525708 6.122093 43 H 10.746816 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585516 2.201674 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104131 4.788385 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424128 10.335895 8.854401 43 H 3.371640 6.048258 7.698139 9.818778 9.106274 41 42 43 41 H 0.000000 42 H 6.495018 0.000000 43 H 6.738166 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425525563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073615318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000067 0.000037 -0.000020 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 388. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 388. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3192 993. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001107 -0.000000315 -0.000000536 2 9 -0.000001790 0.000002790 0.000000674 3 9 0.000001014 0.000000058 0.000000411 4 8 -0.000001670 0.000000081 -0.000000592 5 1 -0.000001701 0.000000658 -0.000000369 6 7 -0.000002417 -0.000000418 -0.000001074 7 7 -0.000000983 -0.000000613 -0.000000662 8 7 -0.000001159 -0.000000670 -0.000000723 9 7 0.000000610 -0.000000318 0.000000161 10 7 0.000003654 -0.000000756 0.000001082 11 6 -0.000001627 -0.000000399 -0.000000817 12 6 -0.000002271 -0.000000617 -0.000001302 13 6 -0.000000610 -0.000000899 -0.000000771 14 6 -0.000000642 -0.000000023 -0.000000386 15 6 -0.000000550 0.000000702 0.000000148 16 6 -0.000001219 0.000001440 0.000000268 17 6 -0.000001102 0.000002040 0.000000558 18 6 -0.000000236 0.000002170 0.000000917 19 6 0.000000469 0.000001527 0.000000858 20 6 0.000000185 0.000000608 0.000000434 21 6 -0.000000018 -0.000000130 0.000000067 22 6 -0.000000123 -0.000000173 -0.000000154 23 6 -0.000000570 -0.000000338 -0.000000391 24 6 0.000000460 -0.000000354 -0.000000124 25 6 0.000001066 -0.000000503 0.000000217 26 6 0.000000854 -0.000000597 0.000000024 27 6 0.000001502 -0.000000723 0.000000263 28 6 0.000002402 -0.000000581 0.000000703 29 6 0.000002691 -0.000000467 0.000000779 30 6 0.000002002 -0.000000384 0.000000597 31 6 0.000003156 -0.000000712 0.000000843 32 1 -0.000001615 -0.000000236 -0.000000732 33 1 -0.000002581 -0.000000655 -0.000001341 34 1 -0.000001907 0.000001455 -0.000000037 35 1 -0.000000130 0.000002701 0.000001267 36 1 0.000000720 -0.000000224 0.000000170 37 1 -0.000000905 -0.000000410 -0.000000588 38 1 0.000000133 -0.000000630 -0.000000240 39 1 0.000001330 -0.000000776 0.000000136 40 1 0.000003377 -0.000000440 0.000001106 41 1 0.000002185 -0.000000306 0.000000709 42 1 0.000000033 -0.000001141 -0.000000532 43 1 -0.000000908 -0.000001421 -0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000030 Search for a local minimum. Step number 195 out of a maximum of 236 All quantities 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= 3.32D-11 DEPred=-1.06D-11 R=-3.12D+00 Trust test=-3.12D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.42246676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45796 0.54204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 0.00000 3.16939 R3 2.54920 -0.00000 -0.00000 0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 -0.00000 0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 -0.00000 -0.00000 0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 -0.00000 -0.00000 0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 -0.00000 0.00000 2.53979 R12 2.71941 -0.00000 -0.00000 0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 -0.00000 0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 -0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 0.00000 2.19014 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92200 0.00000 -0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 0.00000 2.78231 R23 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 0.00000 -0.00000 0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 -0.00000 0.00000 -0.00000 2.61312 R26 2.03951 0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 -0.00000 0.00000 -0.00000 2.05240 R30 2.58130 0.00000 -0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 0.00000 2.60166 R32 2.04222 -0.00000 -0.00000 0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 -0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 0.00000 2.77332 R36 2.64015 -0.00000 -0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 0.00000 2.64205 R38 2.61227 0.00000 -0.00000 0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 -0.00000 0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 -0.00000 0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 -0.00000 0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 -0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 -0.00000 0.00000 1.90694 A3 1.78885 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 -0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 -0.00000 -0.00000 -0.00000 -0.00036 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 0.000024 0.000004 NO Predicted change in Energy=-1.050455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192801 7.364498 1.408826 3 9 0 2.988636 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230420 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129066 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045090 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939404 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346198 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538583 9.448505 2.268188 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722395 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744817 9.175772 12.537577 30 6 0 1.106527 8.695419 11.294139 31 6 0 0.175601 8.770774 14.882160 32 1 0 5.055373 8.089318 0.490450 33 1 0 4.634189 5.108355 3.353482 34 1 0 1.258248 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217885 5.374848 12.012010 39 1 0 0.573430 6.221113 14.214736 40 1 0 0.611182 10.235628 12.696368 41 1 0 1.258291 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801019 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475084 4.011206 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331790 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672464 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786919 7.035961 6.335607 6.300967 26 C 4.663072 10.853573 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551533 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753546 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880085 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420689 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279876 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678168 19 C 5.528346 4.018034 4.466450 6.153799 12.905080 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438716 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125079 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181734 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506577 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604770 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000113 3.234047 2.078033 4.612354 11.872693 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564747 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824910 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989851 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702162 11.329641 9.336443 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199109 4.727683 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516599 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575319 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223989 7.788541 6.641303 24 C 6.545367 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961207 10.000738 10.341795 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771135 9.793505 28 C 10.427601 11.304064 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786423 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666936 38 H 8.996784 10.104602 10.582920 10.075393 8.996778 39 H 11.060537 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667111 7.264848 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952689 35 H 6.010988 7.081351 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063599 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948245 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228322 12.148248 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511978 7.226617 43 H 7.750208 9.004283 9.370711 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357574 5.625497 7.020644 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289206 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855074 11.466959 39 H 2.665426 14.557954 11.648812 11.033963 13.189412 40 H 2.667060 13.165938 11.391358 10.310411 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845858 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313437 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698173 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427493472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075583194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000036 -0.000020 0.000011 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1751. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2863 536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3076 508. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000247 -0.000000574 2 9 -0.000001785 0.000002788 0.000000649 3 9 0.000000911 -0.000000037 0.000000335 4 8 -0.000001592 0.000000073 -0.000000585 5 1 -0.000001726 0.000000680 -0.000000348 6 7 -0.000002452 -0.000000385 -0.000001146 7 7 -0.000000900 -0.000000593 -0.000000643 8 7 -0.000001252 -0.000000741 -0.000000846 9 7 0.000000637 -0.000000282 0.000000109 10 7 0.000003673 -0.000000756 0.000001079 11 6 -0.000001648 -0.000000383 -0.000000830 12 6 -0.000002177 -0.000000605 -0.000001136 13 6 -0.000000662 -0.000000907 -0.000000691 14 6 -0.000000702 -0.000000079 -0.000000297 15 6 -0.000000542 0.000000777 0.000000136 16 6 -0.000001257 0.000001435 0.000000199 17 6 -0.000001092 0.000002103 0.000000595 18 6 -0.000000234 0.000002134 0.000000936 19 6 0.000000485 0.000001382 0.000000892 20 6 0.000000308 0.000000771 0.000000484 21 6 0.000000022 -0.000000160 -0.000000066 22 6 -0.000000084 -0.000000212 -0.000000148 23 6 -0.000000558 -0.000000365 -0.000000387 24 6 0.000000388 -0.000000379 -0.000000016 25 6 0.000001086 -0.000000462 0.000000198 26 6 0.000000856 -0.000000595 0.000000050 27 6 0.000001521 -0.000000658 0.000000271 28 6 0.000002426 -0.000000611 0.000000655 29 6 0.000002657 -0.000000494 0.000000821 30 6 0.000001989 -0.000000404 0.000000591 31 6 0.000003126 -0.000000711 0.000000841 32 1 -0.000001610 -0.000000239 -0.000000744 33 1 -0.000002600 -0.000000669 -0.000001339 34 1 -0.000001926 0.000001452 -0.000000049 35 1 -0.000000147 0.000002721 0.000001252 36 1 0.000000722 -0.000000194 0.000000187 37 1 -0.000000913 -0.000000428 -0.000000559 38 1 0.000000160 -0.000000650 -0.000000252 39 1 0.000001343 -0.000000781 0.000000143 40 1 0.000003366 -0.000000442 0.000001100 41 1 0.000002168 -0.000000299 0.000000699 42 1 0.000000030 -0.000001124 -0.000000532 43 1 -0.000000884 -0.000001423 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000008 Search for a local minimum. Step number 196 out of a maximum of 236 All quantities 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= -1.00D-11 DEPred=-1.05D-11 R= 9.52D-01 Trust test= 9.52D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.24505776D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 -0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02626 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08826 0.00000 0.00000 0.00003 0.00003 -3.08823 D80 0.05440 0.00000 0.00000 0.00003 0.00003 0.05442 D81 0.06367 0.00000 0.00000 0.00003 0.00003 0.06370 D82 -3.07686 0.00000 0.00000 0.00003 0.00003 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.502811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233336 5.344307 7.762073 2 9 0 -0.192796 7.364511 1.408818 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753300 5.899694 5.089459 5 1 0 1.810211 5.708274 5.017221 6 7 0 4.879505 6.223220 1.535623 7 7 0 4.822765 8.231660 2.565764 8 7 0 4.702744 7.230413 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929761 7.575332 1.428896 12 6 0 4.726989 6.045084 2.832380 13 6 0 4.435480 7.514589 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056952 2.292428 18 6 0 0.538593 9.448514 2.268184 19 6 0 1.343688 10.156667 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229476 7.105357 7.620682 23 6 0 1.796155 5.502946 9.373470 24 6 0 1.660163 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084706 6.438181 12.147084 27 6 0 0.722426 6.908536 13.395454 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744790 9.175769 12.537571 30 6 0 1.106497 8.695417 11.294133 31 6 0 0.175607 8.770773 14.882162 32 1 0 5.055383 8.089312 0.490454 33 1 0 4.634178 5.108349 3.353484 34 1 0 1.258244 6.267569 3.202137 35 1 0 -0.146271 9.934192 1.579235 36 1 0 2.592005 8.895554 6.618912 37 1 0 1.648497 4.628801 9.985846 38 1 0 1.217938 5.374852 12.012023 39 1 0 0.573485 6.221116 14.214750 40 1 0 0.611133 10.235623 12.696358 41 1 0 1.258238 9.376601 10.470344 42 1 0 4.713461 8.545379 5.033830 43 1 0 5.020852 6.851105 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669824 7 N 6.484101 5.219801 3.475086 4.011207 4.631695 8 N 5.302512 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630177 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576512 5.108187 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559293 6.029031 4.879373 4.869720 25 C 3.983313 9.786926 7.035961 6.335607 6.300968 26 C 4.663071 10.853592 8.384116 7.272155 7.203754 27 C 6.038596 12.030170 9.399860 8.609980 8.533387 28 C 6.743145 12.242466 9.258687 9.102423 9.042739 29 C 6.300893 11.314100 8.061835 8.380999 8.349509 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551542 10.503885 10.525428 10.457911 32 H 8.268945 5.376999 5.227165 5.589711 6.057401 33 H 5.025473 5.672008 5.465882 2.679093 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059594 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623823 5.177872 5.087105 38 H 4.369673 10.880113 8.761945 7.110181 7.027745 39 H 6.720189 12.879690 10.420686 9.387536 9.294462 40 H 7.134681 11.674679 8.199941 9.014103 8.994655 41 H 4.954285 9.394959 5.925362 6.578603 6.595290 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190224 2.854673 4.636939 12.034581 16 C 4.138499 3.715697 3.435967 5.579979 12.900105 17 C 4.757620 4.279878 4.388758 6.621087 13.697109 18 C 5.457351 4.463565 4.867596 6.861517 13.678176 19 C 5.528347 4.018035 4.466450 6.153801 12.905086 20 C 4.937299 3.327859 3.468024 5.039969 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439892 9.438708 3.704820 4.818496 27 C 12.585966 11.655283 10.702907 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750620 9.497901 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119275 3.586219 5.785939 13.125085 35 H 6.247531 5.344452 5.863535 7.794857 14.368372 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838223 7.655901 3.329687 7.685671 38 H 11.130217 10.506566 9.414429 4.059817 5.615680 39 H 13.390372 12.561749 11.559310 5.803115 3.480517 40 H 12.604775 11.152697 10.534840 4.841860 3.482035 41 H 10.143304 8.746378 8.095664 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709435 3.552529 2.554301 1.394127 17 C 4.484912 4.662939 4.679196 3.815961 2.384400 18 C 4.847223 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188155 5.609751 4.707550 5.824913 24 C 8.969160 7.608756 5.669431 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443649 10.009219 8.100948 7.267669 8.221875 27 C 12.702157 11.329634 9.336434 8.525508 9.416482 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978232 10.947595 8.687381 7.912679 8.567756 30 C 10.639305 9.577760 7.348189 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309342 3.996039 34 H 4.281899 3.495484 3.790415 2.785412 2.174664 35 H 5.599368 6.359575 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516597 5.651035 6.785040 38 H 11.429011 9.850304 8.137405 7.309228 8.353970 39 H 13.575312 12.117794 10.211553 9.408158 10.342659 40 H 12.356512 11.480372 9.142534 8.407970 8.942003 41 H 9.923328 9.026059 6.718909 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998963 7.393610 6.290133 25 C 7.850306 8.852059 9.098714 8.430216 7.405386 26 C 8.961219 10.000753 10.341810 9.743716 8.708908 27 C 10.185906 11.163513 11.414966 10.771145 9.793510 28 C 10.427606 11.304071 11.386122 10.646327 9.752007 29 C 9.496605 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075099 8.282956 7.363496 31 C 11.786428 12.615667 12.637387 11.876737 11.035441 32 H 4.728558 4.847661 5.040749 5.009473 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287617 8.493304 9.166451 8.800777 7.666938 38 H 8.996801 10.104623 10.582940 10.075406 8.996785 39 H 11.060552 12.062852 12.374884 11.774180 10.784667 40 H 9.915983 10.629746 10.458089 9.580193 8.822491 41 H 7.515768 8.313486 8.233985 7.367714 6.489175 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272770 33 H 4.632608 5.289576 6.667108 7.264845 8.713821 34 H 3.879137 4.600948 6.241743 6.585053 7.952694 35 H 6.010989 7.081354 9.173825 8.918117 9.959520 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868272 7.063596 43 H 2.812449 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575731 10.926283 11.472344 10.771198 9.400292 34 H 8.948257 10.227495 10.609007 9.791404 8.449725 35 H 11.198966 12.228339 12.148256 11.020632 9.873360 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258724 9.408739 9.522624 8.511984 7.226623 43 H 7.750193 9.004270 9.370706 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009016 3.572622 0.000000 35 H 13.357583 5.625499 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289203 6.989747 10.101459 38 H 4.566884 12.443505 9.311929 8.855092 11.466983 39 H 2.665426 14.557949 11.648802 11.033979 13.189436 40 H 2.667060 13.165945 11.391362 10.310404 11.146970 41 H 4.582931 10.755168 8.959054 7.905246 9.018613 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313434 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424137 10.335903 8.854397 43 H 3.371640 6.048259 7.698149 9.818787 9.106270 41 42 43 41 H 0.000000 42 H 6.495012 0.000000 43 H 6.738160 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426460234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074549969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000025 0.000014 -0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1996 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1331. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3371 2670. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001124 -0.000000274 -0.000000543 2 9 -0.000001786 0.000002789 0.000000660 3 9 0.000000985 0.000000029 0.000000395 4 8 -0.000001617 0.000000080 -0.000000584 5 1 -0.000001722 0.000000666 -0.000000357 6 7 -0.000002440 -0.000000394 -0.000001116 7 7 -0.000000934 -0.000000608 -0.000000647 8 7 -0.000001214 -0.000000711 -0.000000800 9 7 0.000000626 -0.000000295 0.000000125 10 7 0.000003667 -0.000000760 0.000001070 11 6 -0.000001640 -0.000000393 -0.000000826 12 6 -0.000002212 -0.000000603 -0.000001203 13 6 -0.000000645 -0.000000910 -0.000000729 14 6 -0.000000679 -0.000000029 -0.000000345 15 6 -0.000000543 0.000000691 0.000000150 16 6 -0.000001230 0.000001442 0.000000238 17 6 -0.000001093 0.000002095 0.000000580 18 6 -0.000000237 0.000002140 0.000000932 19 6 0.000000447 0.000001479 0.000000841 20 6 0.000000235 0.000000667 0.000000447 21 6 0.000000006 -0.000000148 -0.000000019 22 6 -0.000000103 -0.000000203 -0.000000138 23 6 -0.000000561 -0.000000359 -0.000000400 24 6 0.000000416 -0.000000369 -0.000000069 25 6 0.000001079 -0.000000477 0.000000209 26 6 0.000000854 -0.000000602 0.000000037 27 6 0.000001510 -0.000000694 0.000000266 28 6 0.000002415 -0.000000604 0.000000679 29 6 0.000002678 -0.000000475 0.000000797 30 6 0.000002002 -0.000000391 0.000000584 31 6 0.000003131 -0.000000701 0.000000869 32 1 -0.000001612 -0.000000237 -0.000000740 33 1 -0.000002591 -0.000000665 -0.000001339 34 1 -0.000001919 0.000001461 -0.000000044 35 1 -0.000000133 0.000002708 0.000001266 36 1 0.000000721 -0.000000207 0.000000182 37 1 -0.000000907 -0.000000419 -0.000000570 38 1 0.000000145 -0.000000642 -0.000000250 39 1 0.000001333 -0.000000780 0.000000140 40 1 0.000003374 -0.000000437 0.000001104 41 1 0.000002178 -0.000000304 0.000000707 42 1 0.000000032 -0.000001132 -0.000000531 43 1 -0.000000891 -0.000001423 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 Search for a local minimum. Step number 197 out of a maximum of 236 All quantities 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= 1.05D-11 DEPred=-1.50D-12 R=-6.96D+00 Trust test=-6.96D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.72840340D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 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1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00005 -0.00005 -3.08828 D80 0.05442 -0.00000 0.00000 -0.00004 -0.00004 0.05438 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000029 0.000004 NO Predicted change in Energy=-4.307154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233355 5.344308 7.762076 2 9 0 -0.192804 7.364490 1.408832 3 9 0 2.988632 10.101257 4.849799 4 8 0 2.753316 5.899695 5.089462 5 1 0 1.810228 5.708268 5.017226 6 7 0 4.879505 6.223230 1.535619 7 7 0 4.822754 8.231670 2.565757 8 7 0 4.702746 7.230424 3.465410 9 7 0 1.899197 7.717134 8.766762 10 7 0 -0.129072 9.168658 15.927183 11 6 0 4.929750 7.575342 1.428890 12 6 0 4.726997 6.045093 2.832376 13 6 0 4.435485 7.514599 4.850573 14 6 0 2.939407 7.292769 5.172215 15 6 0 2.056324 8.057330 4.144993 16 6 0 1.276532 7.346194 3.234060 17 6 0 0.555191 8.056937 2.292437 18 6 0 0.538577 9.448498 2.268191 19 6 0 1.343672 10.156657 3.144543 20 6 0 2.093872 9.443095 4.035544 21 6 0 2.584514 7.821475 6.499730 22 6 0 2.229487 7.105357 7.620684 23 6 0 1.796169 5.502946 9.373473 24 6 0 1.660170 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084658 6.438177 12.147072 27 6 0 0.722373 6.908533 13.395440 28 6 0 0.550622 8.280953 13.594275 29 6 0 0.744835 9.175774 12.537580 30 6 0 1.106546 8.695421 11.294143 31 6 0 0.175597 8.770775 14.882158 32 1 0 5.055364 8.089321 0.490446 33 1 0 4.634196 5.108359 3.353481 34 1 0 1.258250 6.267558 3.202146 35 1 0 -0.146292 9.934171 1.579244 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648518 4.628800 9.985848 38 1 0 1.217849 5.374845 12.012001 39 1 0 0.573392 6.221110 14.214726 40 1 0 0.611215 10.235631 12.696375 41 1 0 1.258326 9.376608 10.470364 42 1 0 4.713461 8.545390 5.033824 43 1 0 5.020862 6.851119 5.483615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094441 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440430 4.153933 4.669822 7 N 6.484102 5.219798 3.475083 4.011206 4.631692 8 N 5.302515 5.311676 3.618895 2.865076 3.618252 9 N 2.598337 7.657673 4.713121 4.189885 4.254700 10 N 9.320712 14.630161 11.545486 11.681201 11.608718 11 C 7.235835 5.126930 4.674484 4.576511 5.108183 12 C 5.568778 5.288830 4.852254 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524945 3.609041 2.354482 2.456260 2.517826 16 C 5.042419 2.343233 3.623847 2.777728 2.479378 17 C 6.331788 1.348976 4.079336 4.160384 3.809965 18 C 7.063953 2.369917 3.618503 5.045656 4.812859 19 C 6.728436 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417652 6.559730 4.407526 4.361106 24 C 2.557299 8.559283 6.029032 4.879373 4.869718 25 C 3.983313 9.786914 7.035961 6.335607 6.300966 26 C 4.663072 10.853560 8.384120 7.272155 7.203744 27 C 6.038597 12.030139 9.399862 8.609980 8.533378 28 C 6.743146 12.242451 9.258686 9.102422 9.042737 29 C 6.300894 11.314104 8.061831 8.380999 8.349514 30 C 4.997515 10.058781 6.859169 7.001857 6.986983 31 C 8.165207 13.551526 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227162 5.589709 6.057397 33 H 5.025477 5.672012 5.465883 2.679096 3.332076 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059589 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189106 7.623824 5.177871 5.087103 38 H 4.369674 10.880066 8.761951 7.110181 7.027729 39 H 6.720190 12.879647 10.420690 9.387535 9.294449 40 H 7.134682 11.674696 8.199935 9.014104 8.994664 41 H 4.954286 9.394986 5.925355 6.578603 6.595303 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902828 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670151 12.093898 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636936 12.034575 16 C 4.138498 3.715695 3.435967 5.579973 12.900095 17 C 4.757620 4.279875 4.388759 6.621080 13.697096 18 C 5.457350 4.463562 4.867596 6.861511 13.678162 19 C 5.528346 4.018032 4.466450 6.153798 12.905076 20 C 4.937298 3.327855 3.468024 5.039966 12.100738 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453267 7.934176 6.807170 2.298117 7.752104 24 C 8.844085 7.969742 6.992068 1.332971 6.837549 25 C 10.264088 9.270738 8.353273 2.431061 5.370234 26 C 11.271646 10.439903 9.438721 3.704821 4.818496 27 C 12.585974 11.655293 10.702919 4.843905 3.498978 28 C 12.976311 11.827162 10.997165 5.043950 2.586979 29 C 12.118423 10.814713 10.087304 4.204671 3.500453 30 C 10.750616 9.497894 8.738874 2.823650 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986573 4.119273 3.586220 5.785934 13.125075 35 H 6.247530 5.344449 5.863535 7.794850 14.368356 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685674 38 H 11.130232 10.506584 9.414451 4.059819 5.615680 39 H 13.390384 12.561763 11.559328 5.803116 3.480517 40 H 12.604767 11.152683 10.534828 4.841858 3.482036 41 H 10.143294 8.746362 8.095648 2.463094 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000113 3.234047 2.078033 4.612356 11.872696 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426262 5.059106 4.341026 2.785909 19 C 4.739896 5.333787 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788091 7.188158 5.609756 4.707550 5.824909 24 C 8.969161 7.608759 5.669436 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443658 10.009231 8.100964 7.267672 8.221865 27 C 12.702165 11.329645 9.336449 8.525510 9.416472 28 C 12.948793 11.758386 9.598531 8.809875 9.571107 29 C 11.978226 10.947591 8.687375 7.912677 8.567756 30 C 10.639299 9.577755 7.348182 6.542539 7.240137 31 C 14.318570 13.165934 10.970749 10.203241 10.923958 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495486 3.790415 2.785412 2.174664 35 H 5.599365 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915496 6.516600 5.651035 6.785036 38 H 11.429026 9.850323 8.137431 7.309232 8.353957 39 H 13.575323 12.117809 10.211574 9.408161 10.342646 40 H 12.356501 11.480363 9.142520 8.407967 8.942006 41 H 9.923315 9.026047 6.718889 5.936228 6.510577 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272007 2.990417 22 C 4.495397 5.665597 6.082653 5.489165 4.282130 23 C 6.431172 7.629152 8.223986 7.788539 6.641301 24 C 6.545364 7.634425 7.998955 7.393605 6.290130 25 C 7.850298 8.852049 9.098704 8.430209 7.405382 26 C 8.961199 10.000727 10.341785 9.743700 8.708899 27 C 10.185887 11.163488 11.414942 10.771129 9.793501 28 C 10.427597 11.304059 11.386110 10.646318 9.752001 29 C 9.496607 10.307799 10.275081 9.463080 8.612548 30 C 8.173998 9.041149 9.075105 8.282959 7.363497 31 C 11.786419 12.615654 12.637374 11.876728 11.035435 32 H 4.728554 4.847657 5.040744 5.009468 4.813612 33 H 4.036840 5.143754 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287609 8.493295 9.166444 8.800772 7.666935 38 H 8.996773 10.104586 10.582906 10.075384 8.996774 39 H 11.060526 12.062818 12.374851 11.774158 10.784655 40 H 9.915992 10.629759 10.458102 9.580200 8.822493 41 H 7.515784 8.313509 8.234006 7.367728 6.489181 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157355 3.788991 2.470722 1.398111 31 C 8.773207 7.727941 6.606858 5.678594 4.211264 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289579 6.667113 7.264850 8.713826 34 H 3.879135 4.600944 6.241735 6.585046 7.952686 35 H 6.010987 7.081350 9.173817 8.918108 9.959509 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183762 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465776 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049761 5.868277 7.063601 43 H 2.812450 3.524696 5.229456 5.430414 6.752145 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424561 13.664112 13.857841 12.841125 11.518697 33 H 9.575744 10.926295 11.472349 10.771196 9.400289 34 H 8.948237 10.227476 10.608998 9.791406 8.449730 35 H 11.198937 12.228310 12.148242 11.020635 9.873367 36 H 6.234690 7.305144 7.293880 6.206545 4.909627 37 H 2.874486 4.204788 5.250175 5.291781 4.306132 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258744 9.408757 9.522630 8.511975 7.226613 43 H 7.750218 9.004293 9.370714 8.570114 7.244692 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994203 5.009013 3.572626 0.000000 35 H 13.357568 5.625494 7.020644 4.248599 0.000000 36 H 8.610217 6.654039 5.401521 4.512158 5.828830 37 H 6.580220 10.665105 7.289207 6.989739 10.101450 38 H 4.566884 12.443518 9.311950 8.855062 11.466942 39 H 2.665426 14.557958 11.648819 11.033952 13.189396 40 H 2.667060 13.165934 11.391355 10.310414 11.146986 41 H 4.582931 10.755155 8.959044 7.905263 9.018639 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746827 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585524 2.201671 0.000000 39 H 8.302039 4.644863 2.446116 0.000000 40 H 6.531072 6.313438 4.946070 4.292225 0.000000 41 H 4.104120 4.788390 4.288635 4.944345 2.472205 42 H 2.671270 7.018269 8.424168 10.335928 8.854379 43 H 3.371640 6.048265 7.698190 9.818819 9.106252 41 42 43 41 H 0.000000 42 H 6.494986 0.000000 43 H 6.738133 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428556410 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076646112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000042 -0.000023 0.000013 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2897 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3171 986. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001152 -0.000000208 -0.000000583 2 9 -0.000001780 0.000002786 0.000000635 3 9 0.000000896 -0.000000054 0.000000333 4 8 -0.000001540 0.000000069 -0.000000582 5 1 -0.000001749 0.000000688 -0.000000336 6 7 -0.000002475 -0.000000360 -0.000001184 7 7 -0.000000849 -0.000000583 -0.000000625 8 7 -0.000001313 -0.000000783 -0.000000926 9 7 0.000000648 -0.000000266 0.000000081 10 7 0.000003689 -0.000000764 0.000001054 11 6 -0.000001661 -0.000000381 -0.000000838 12 6 -0.000002113 -0.000000592 -0.000001037 13 6 -0.000000693 -0.000000912 -0.000000652 14 6 -0.000000743 -0.000000084 -0.000000248 15 6 -0.000000524 0.000000751 0.000000147 16 6 -0.000001270 0.000001434 0.000000167 17 6 -0.000001086 0.000002154 0.000000618 18 6 -0.000000239 0.000002100 0.000000945 19 6 0.000000459 0.000001353 0.000000871 20 6 0.000000352 0.000000817 0.000000488 21 6 0.000000046 -0.000000182 -0.000000159 22 6 -0.000000064 -0.000000238 -0.000000123 23 6 -0.000000541 -0.000000387 -0.000000396 24 6 0.000000350 -0.000000385 0.000000030 25 6 0.000001094 -0.000000435 0.000000189 26 6 0.000000853 -0.000000598 0.000000056 27 6 0.000001529 -0.000000652 0.000000266 28 6 0.000002446 -0.000000643 0.000000609 29 6 0.000002652 -0.000000488 0.000000821 30 6 0.000001994 -0.000000423 0.000000574 31 6 0.000003086 -0.000000680 0.000000919 32 1 -0.000001608 -0.000000240 -0.000000752 33 1 -0.000002611 -0.000000680 -0.000001337 34 1 -0.000001940 0.000001456 -0.000000055 35 1 -0.000000151 0.000002729 0.000001251 36 1 0.000000723 -0.000000176 0.000000199 37 1 -0.000000918 -0.000000432 -0.000000547 38 1 0.000000168 -0.000000657 -0.000000259 39 1 0.000001342 -0.000000785 0.000000152 40 1 0.000003364 -0.000000435 0.000001105 41 1 0.000002164 -0.000000296 0.000000700 42 1 0.000000030 -0.000001114 -0.000000531 43 1 -0.000000868 -0.000001426 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000018 Search for a local minimum. Step number 198 out of a maximum of 236 All quantities 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= -2.46D-11 DEPred=-4.31D-12 R= 5.70D+00 Trust test= 5.70D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.65534189D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00005 0.00005 -3.08823 D80 0.05438 0.00000 0.00000 0.00004 0.00004 0.05442 D81 0.06365 0.00000 0.00000 0.00005 0.00005 0.06370 D82 -3.07688 0.00000 0.00000 0.00005 0.00005 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.528471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233335 5.344307 7.762073 2 9 0 -0.192796 7.364511 1.408818 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753300 5.899694 5.089459 5 1 0 1.810211 5.708273 5.017221 6 7 0 4.879506 6.223220 1.535624 7 7 0 4.822765 8.231660 2.565764 8 7 0 4.702744 7.230413 3.465416 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129057 9.168655 15.927189 11 6 0 4.929762 7.575332 1.428897 12 6 0 4.726989 6.045084 2.832380 13 6 0 4.435480 7.514589 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056953 2.292427 18 6 0 0.538593 9.448514 2.268183 19 6 0 1.343688 10.156667 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584506 7.821474 6.499728 22 6 0 2.229476 7.105357 7.620682 23 6 0 1.796154 5.502946 9.373470 24 6 0 1.660163 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084707 6.438181 12.147084 27 6 0 0.722427 6.908536 13.395455 28 6 0 0.550628 8.280952 13.594278 29 6 0 0.744789 9.175769 12.537571 30 6 0 1.106497 8.695417 11.294132 31 6 0 0.175608 8.770773 14.882163 32 1 0 5.055385 8.089312 0.490454 33 1 0 4.634178 5.108349 3.353484 34 1 0 1.258244 6.267569 3.202137 35 1 0 -0.146271 9.934192 1.579235 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648496 4.628801 9.985846 38 1 0 1.217940 5.374852 12.012023 39 1 0 0.573487 6.221116 14.214750 40 1 0 0.611132 10.235622 12.696358 41 1 0 1.258237 9.376601 10.470344 42 1 0 4.713460 8.545379 5.033830 43 1 0 5.020851 6.851105 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219801 3.475086 4.011208 4.631695 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576513 5.108187 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029031 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300968 26 C 4.663071 10.853593 8.384116 7.272155 7.203754 27 C 6.038596 12.030171 9.399860 8.609980 8.533387 28 C 6.743145 12.242467 9.258687 9.102423 9.042739 29 C 6.300893 11.314100 8.061835 8.380999 8.349510 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551543 10.503885 10.525428 10.457911 32 H 8.268945 5.377000 5.227165 5.589711 6.057402 33 H 5.025473 5.672008 5.465882 2.679093 3.332075 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623823 5.177872 5.087105 38 H 4.369672 10.880114 8.761944 7.110181 7.027745 39 H 6.720189 12.879691 10.420686 9.387536 9.294462 40 H 7.134681 11.674679 8.199941 9.014103 8.994655 41 H 4.954285 9.394959 5.925362 6.578603 6.595290 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715698 3.435967 5.579979 12.900106 17 C 4.757621 4.279878 4.388758 6.621087 13.697110 18 C 5.457352 4.463566 4.867596 6.861517 13.678177 19 C 5.528347 4.018036 4.466451 6.153801 12.905086 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439892 9.438707 3.704820 4.818496 27 C 12.585966 11.655283 10.702906 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497901 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119276 3.586219 5.785940 13.125085 35 H 6.247531 5.344453 5.863536 7.794857 14.368373 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130217 10.506565 9.414428 4.059817 5.615680 39 H 13.390372 12.561748 11.559310 5.803115 3.480517 40 H 12.604776 11.152697 10.534841 4.841860 3.482035 41 H 10.143304 8.746378 8.095664 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234046 2.078033 4.612350 11.872687 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188155 5.609751 4.707550 5.824913 24 C 8.969160 7.608756 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443649 10.009219 8.100947 7.267669 8.221875 27 C 12.702157 11.329634 9.336434 8.525508 9.416482 28 C 12.948792 11.758382 9.598526 8.809875 9.571113 29 C 11.978232 10.947595 8.687381 7.912679 8.567757 30 C 10.639306 9.577760 7.348189 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516596 5.651035 6.785040 38 H 11.429011 9.850303 8.137404 7.309228 8.353970 39 H 13.575312 12.117793 10.211552 9.408158 10.342659 40 H 12.356512 11.480372 9.142534 8.407970 8.942003 41 H 9.923328 9.026059 6.718909 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082657 5.489168 4.282132 23 C 6.431179 7.629161 8.223994 7.788544 6.641304 24 C 6.545372 7.634434 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098714 8.430216 7.405386 26 C 8.961219 10.000753 10.341810 9.743717 8.708908 27 C 10.185907 11.163514 11.414966 10.771145 9.793511 28 C 10.427607 11.304072 11.386122 10.646327 9.752007 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786429 12.615668 12.637388 11.876738 11.035441 32 H 4.728559 4.847662 5.040750 5.009473 4.813616 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287617 8.493304 9.166451 8.800777 7.666938 38 H 8.996801 10.104624 10.582941 10.075406 8.996785 39 H 11.060553 12.062853 12.374885 11.774180 10.784667 40 H 9.915983 10.629746 10.458089 9.580193 8.822491 41 H 7.515768 8.313487 8.233984 7.367714 6.489175 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667108 7.264845 8.713821 34 H 3.879137 4.600948 6.241743 6.585053 7.952694 35 H 6.010988 7.081354 9.173825 8.918117 9.959520 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575730 10.926282 11.472344 10.771198 9.400292 34 H 8.948258 10.227496 10.609008 9.791404 8.449726 35 H 11.198966 12.228340 12.148257 11.020632 9.873360 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258723 9.408739 9.522624 8.511984 7.226623 43 H 7.750192 9.004269 9.370706 8.570121 7.244701 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994213 5.009016 3.572622 0.000000 35 H 13.357584 5.625500 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289203 6.989747 10.101459 38 H 4.566885 12.443505 9.311928 8.855093 11.466984 39 H 2.665426 14.557949 11.648801 11.033980 13.189436 40 H 2.667060 13.165945 11.391362 10.310404 11.146970 41 H 4.582931 10.755168 8.959054 7.905246 9.018613 42 H 10.845854 4.578993 3.826620 4.525709 6.122093 43 H 10.746818 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313434 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018265 8.424136 10.335902 8.854397 43 H 3.371640 6.048259 7.698148 9.818786 9.106270 41 42 43 41 H 0.000000 42 H 6.495012 0.000000 43 H 6.738160 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426186764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074276507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000043 0.000024 -0.000013 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3327 2714. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1196 806. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001117 -0.000000292 -0.000000544 2 9 -0.000001788 0.000002789 0.000000666 3 9 0.000000992 0.000000036 0.000000396 4 8 -0.000001641 0.000000080 -0.000000589 5 1 -0.000001712 0.000000664 -0.000000362 6 7 -0.000002430 -0.000000405 -0.000001098 7 7 -0.000000955 -0.000000609 -0.000000654 8 7 -0.000001192 -0.000000694 -0.000000765 9 7 0.000000619 -0.000000306 0.000000141 10 7 0.000003661 -0.000000757 0.000001078 11 6 -0.000001634 -0.000000396 -0.000000823 12 6 -0.000002237 -0.000000611 -0.000001245 13 6 -0.000000628 -0.000000903 -0.000000745 14 6 -0.000000664 -0.000000033 -0.000000358 15 6 -0.000000546 0.000000709 0.000000148 16 6 -0.000001228 0.000001440 0.000000247 17 6 -0.000001097 0.000002066 0.000000570 18 6 -0.000000237 0.000002155 0.000000924 19 6 0.000000465 0.000001491 0.000000857 20 6 0.000000216 0.000000649 0.000000444 21 6 -0.000000004 -0.000000142 0.000000019 22 6 -0.000000111 -0.000000186 -0.000000147 23 6 -0.000000564 -0.000000350 -0.000000393 24 6 0.000000435 -0.000000361 -0.000000092 25 6 0.000001072 -0.000000488 0.000000212 26 6 0.000000853 -0.000000599 0.000000033 27 6 0.000001507 -0.000000703 0.000000265 28 6 0.000002411 -0.000000593 0.000000687 29 6 0.000002682 -0.000000474 0.000000792 30 6 0.000002001 -0.000000389 0.000000592 31 6 0.000003144 -0.000000709 0.000000850 32 1 -0.000001613 -0.000000237 -0.000000736 33 1 -0.000002587 -0.000000660 -0.000001340 34 1 -0.000001914 0.000001457 -0.000000041 35 1 -0.000000134 0.000002707 0.000001265 36 1 0.000000721 -0.000000214 0.000000176 37 1 -0.000000907 -0.000000415 -0.000000578 38 1 0.000000141 -0.000000637 -0.000000245 39 1 0.000001332 -0.000000778 0.000000138 40 1 0.000003375 -0.000000439 0.000001105 41 1 0.000002181 -0.000000304 0.000000707 42 1 0.000000032 -0.000001136 -0.000000531 43 1 -0.000000899 -0.000001422 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001155 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 0.000000020 Search for a local minimum. Step number 199 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.05D-11 DEPred=-4.53D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-6.55978550D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 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0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00006 -0.00006 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00006 -0.00006 0.05437 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.046909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344308 7.762077 2 9 0 -0.192806 7.364484 1.408835 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753320 5.899695 5.089463 5 1 0 1.810232 5.708267 5.017227 6 7 0 4.879505 6.223232 1.535618 7 7 0 4.822751 8.231672 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129076 9.168659 15.927181 11 6 0 4.929747 7.575344 1.428888 12 6 0 4.726998 6.045096 2.832375 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939409 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144994 16 6 0 1.276532 7.346192 3.234062 17 6 0 0.555189 8.056932 2.292439 18 6 0 0.538573 9.448494 2.268193 19 6 0 1.343668 10.156654 3.144544 20 6 0 2.093870 9.443094 4.035545 21 6 0 2.584516 7.821475 6.499730 22 6 0 2.229489 7.105357 7.620685 23 6 0 1.796173 5.502946 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084645 6.438177 12.147068 27 6 0 0.722360 6.908532 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744847 9.175776 12.537582 30 6 0 1.106559 8.695422 11.294146 31 6 0 0.175594 8.770776 14.882156 32 1 0 5.055359 8.089324 0.490444 33 1 0 4.634200 5.108361 3.353481 34 1 0 1.258251 6.267556 3.202148 35 1 0 -0.146298 9.934165 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648523 4.628800 9.985849 38 1 0 1.217826 5.374843 12.011996 39 1 0 0.573368 6.221109 14.214720 40 1 0 0.611236 10.235633 12.696380 41 1 0 1.258349 9.376610 10.470369 42 1 0 4.713461 8.545393 5.033823 43 1 0 5.020865 6.851122 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631691 8 N 5.302515 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630156 11.545486 11.681201 11.608718 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246929 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417649 6.559730 4.407526 4.361105 24 C 2.557299 8.559281 6.029032 4.879373 4.869717 25 C 3.983313 9.786911 7.035961 6.335607 6.300965 26 C 4.663072 10.853552 8.384120 7.272154 7.203741 27 C 6.038597 12.030130 9.399863 8.609980 8.533376 28 C 6.743146 12.242448 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061831 8.380999 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551522 10.503884 10.525427 10.457908 32 H 8.268944 5.376994 5.227161 5.589708 6.057396 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189104 7.623824 5.177871 5.087102 38 H 4.369674 10.880054 8.761953 7.110181 7.027724 39 H 6.720190 12.879635 10.420691 9.387535 9.294445 40 H 7.134682 11.674701 8.199933 9.014104 8.994666 41 H 4.954286 9.394993 5.925353 6.578604 6.595307 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715694 3.435967 5.579972 12.900093 17 C 4.757620 4.279874 4.388759 6.621079 13.697093 18 C 5.457350 4.463561 4.867596 6.861510 13.678159 19 C 5.528345 4.018031 4.466450 6.153797 12.905073 20 C 4.937298 3.327855 3.468024 5.039966 12.100736 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438725 3.704821 4.818496 27 C 12.585976 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119273 3.586220 5.785932 13.125073 35 H 6.247530 5.344449 5.863535 7.794849 14.368352 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685675 38 H 11.130236 10.506589 9.414457 4.059820 5.615680 39 H 13.390387 12.561767 11.559332 5.803117 3.480517 40 H 12.604765 11.152680 10.534825 4.841857 3.482036 41 H 10.143291 8.746357 8.095644 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937499 43 H 4.000112 3.234048 2.078033 4.612357 11.872698 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009234 8.100969 7.267672 8.221862 27 C 12.702166 11.329648 9.336453 8.525510 9.416469 28 C 12.948794 11.758387 9.598532 8.809875 9.571105 29 C 11.978224 10.947590 8.687373 7.912676 8.567756 30 C 10.639297 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429030 9.850328 8.137438 7.309233 8.353953 39 H 13.575326 12.117813 10.211579 9.408161 10.342642 40 H 12.356498 11.480361 9.142517 8.407966 8.942007 41 H 9.923311 9.026044 6.718884 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082652 5.489165 4.282130 23 C 6.431171 7.629150 8.223985 7.788538 6.641301 24 C 6.545363 7.634423 7.998953 7.393603 6.290129 25 C 7.850296 8.852047 9.098702 8.430207 7.405381 26 C 8.961194 10.000721 10.341779 9.743696 8.708897 27 C 10.185882 11.163482 11.414935 10.771125 9.793499 28 C 10.427595 11.304056 11.386107 10.646316 9.752000 29 C 9.496608 10.307800 10.275081 9.463080 8.612547 30 C 8.173999 9.041150 9.075106 8.282960 7.363497 31 C 11.786416 12.615651 12.637371 11.876725 11.035433 32 H 4.728554 4.847656 5.040743 5.009467 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493293 9.166442 8.800771 7.666934 38 H 8.996765 10.104577 10.582898 10.075379 8.996771 39 H 11.060520 12.062809 12.374843 11.774153 10.784652 40 H 9.915995 10.629763 10.458105 9.580202 8.822493 41 H 7.515788 8.313515 8.234012 7.367732 6.489182 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413278 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241733 6.585044 7.952684 35 H 6.010987 7.081348 9.173814 8.918105 9.959506 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229458 5.430416 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518695 33 H 9.575747 10.926298 11.472350 10.771196 9.400288 34 H 8.948231 10.227471 10.608996 9.791407 8.449732 35 H 11.198930 12.228302 12.148239 11.020636 9.873368 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408761 9.522631 8.511973 7.226610 43 H 7.750225 9.004298 9.370716 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994200 5.009013 3.572627 0.000000 35 H 13.357564 5.625492 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512157 5.828830 37 H 6.580221 10.665105 7.289208 6.989737 10.101448 38 H 4.566884 12.443521 9.311955 8.855054 11.466931 39 H 2.665426 14.557960 11.648823 11.033945 13.189386 40 H 2.667060 13.165931 11.391353 10.310417 11.146990 41 H 4.582931 10.755152 8.959041 7.905267 9.018646 42 H 10.845861 4.578994 3.826620 4.525709 6.122094 43 H 10.746829 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788391 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424176 10.335934 8.854374 43 H 3.371640 6.048267 7.698200 9.818827 9.106247 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429074292 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077163987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000054 -0.000030 0.000016 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3371 2670. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001157 -0.000000197 -0.000000585 2 9 -0.000001779 0.000002786 0.000000632 3 9 0.000000880 -0.000000069 0.000000321 4 8 -0.000001525 0.000000070 -0.000000579 5 1 -0.000001754 0.000000691 -0.000000333 6 7 -0.000002481 -0.000000353 -0.000001197 7 7 -0.000000834 -0.000000581 -0.000000621 8 7 -0.000001329 -0.000000796 -0.000000946 9 7 0.000000654 -0.000000262 0.000000072 10 7 0.000003693 -0.000000765 0.000001051 11 6 -0.000001664 -0.000000380 -0.000000841 12 6 -0.000002096 -0.000000589 -0.000001008 13 6 -0.000000703 -0.000000915 -0.000000638 14 6 -0.000000754 -0.000000093 -0.000000234 15 6 -0.000000524 0.000000760 0.000000144 16 6 -0.000001275 0.000001434 0.000000156 17 6 -0.000001084 0.000002169 0.000000623 18 6 -0.000000240 0.000002091 0.000000948 19 6 0.000000458 0.000001336 0.000000872 20 6 0.000000373 0.000000840 0.000000497 21 6 0.000000054 -0.000000189 -0.000000181 22 6 -0.000000057 -0.000000242 -0.000000121 23 6 -0.000000541 -0.000000392 -0.000000397 24 6 0.000000336 -0.000000388 0.000000046 25 6 0.000001099 -0.000000428 0.000000187 26 6 0.000000854 -0.000000597 0.000000057 27 6 0.000001533 -0.000000648 0.000000267 28 6 0.000002451 -0.000000649 0.000000598 29 6 0.000002647 -0.000000487 0.000000823 30 6 0.000001993 -0.000000428 0.000000571 31 6 0.000003077 -0.000000675 0.000000932 32 1 -0.000001606 -0.000000240 -0.000000754 33 1 -0.000002614 -0.000000682 -0.000001336 34 1 -0.000001943 0.000001457 -0.000000058 35 1 -0.000000152 0.000002732 0.000001250 36 1 0.000000723 -0.000000171 0.000000202 37 1 -0.000000919 -0.000000435 -0.000000542 38 1 0.000000173 -0.000000661 -0.000000261 39 1 0.000001344 -0.000000785 0.000000154 40 1 0.000003362 -0.000000434 0.000001105 41 1 0.000002161 -0.000000295 0.000000699 42 1 0.000000030 -0.000001112 -0.000000531 43 1 -0.000000863 -0.000001426 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000024 Search for a local minimum. Step number 200 out of a maximum of 236 All quantities 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= -1.36D-12 DEPred=-7.05D-12 R= 1.94D-01 Trust test= 1.94D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-8.87957150D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10583 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D79 -3.08829 0.00000 0.00000 0.00007 0.00007 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06370 D82 -3.07689 0.00000 0.00000 0.00007 0.00007 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.153989D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233332 5.344307 7.762072 2 9 0 -0.192795 7.364515 1.408815 3 9 0 2.988642 10.101255 4.849803 4 8 0 2.753297 5.899694 5.089459 5 1 0 1.810208 5.708274 5.017220 6 7 0 4.879506 6.223219 1.535625 7 7 0 4.822767 8.231658 2.565766 8 7 0 4.702744 7.230412 3.465417 9 7 0 1.899190 7.717134 8.766761 10 7 0 -0.129054 9.168655 15.927190 11 6 0 4.929764 7.575331 1.428898 12 6 0 4.726988 6.045082 2.832381 13 6 0 4.435479 7.514587 4.850578 14 6 0 2.939398 7.292767 5.172214 15 6 0 2.056325 8.057336 4.144988 16 6 0 1.276532 7.346207 3.234050 17 6 0 0.555200 8.056955 2.292425 18 6 0 0.538595 9.448517 2.268182 19 6 0 1.343690 10.156668 3.144540 20 6 0 2.093882 9.443101 4.035543 21 6 0 2.584505 7.821474 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323971 11.084327 26 6 0 1.084716 6.438182 12.147087 27 6 0 0.722437 6.908536 13.395457 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744781 9.175768 12.537569 30 6 0 1.106488 8.695416 11.294131 31 6 0 0.175610 8.770773 14.882164 32 1 0 5.055389 8.089310 0.490456 33 1 0 4.634175 5.108347 3.353484 34 1 0 1.258243 6.267571 3.202135 35 1 0 -0.146268 9.934196 1.579233 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648493 4.628801 9.985845 38 1 0 1.217955 5.374854 12.012026 39 1 0 0.573503 6.221117 14.214754 40 1 0 0.611118 10.235621 12.696355 41 1 0 1.258222 9.376600 10.470341 42 1 0 4.713460 8.545377 5.033832 43 1 0 5.020849 6.851103 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094449 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801021 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657683 4.713120 4.189885 4.254702 10 N 9.320711 14.630181 11.545488 11.681202 11.608721 11 C 7.235835 5.126934 4.674488 4.576513 5.108188 12 C 5.568775 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042425 2.343233 3.623847 2.777728 2.479381 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063958 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672469 4.150845 2.852210 2.984231 23 C 1.677169 8.417664 6.559729 4.407526 4.361108 24 C 2.557299 8.559296 6.029031 4.879373 4.869720 25 C 3.983313 9.786929 7.035960 6.335607 6.300969 26 C 4.663071 10.853599 8.384116 7.272155 7.203756 27 C 6.038596 12.030177 9.399859 8.609981 8.533389 28 C 6.743145 12.242470 9.258687 9.102423 9.042740 29 C 6.300893 11.314100 8.061836 8.380999 8.349509 30 C 4.997514 10.058772 6.859173 7.001856 6.986976 31 C 8.165206 13.551546 10.503885 10.525428 10.457911 32 H 8.268945 5.377001 5.227166 5.589712 6.057403 33 H 5.025472 5.672007 5.465882 2.679093 3.332074 34 H 4.753551 2.554367 4.517325 2.435675 1.977881 35 H 8.059595 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623823 5.177872 5.087106 38 H 4.369672 10.880122 8.761943 7.110181 7.027748 39 H 6.720189 12.879699 10.420685 9.387536 9.294465 40 H 7.134681 11.674677 8.199943 9.014103 8.994653 41 H 4.954285 9.394955 5.925363 6.578603 6.595288 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520259 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093892 14 C 4.258255 3.349951 2.454880 3.766018 11.340365 15 C 4.259474 3.190225 2.854673 4.636940 12.034583 16 C 4.138499 3.715698 3.435967 5.579980 12.900108 17 C 4.757621 4.279879 4.388758 6.621088 13.697113 18 C 5.457352 4.463567 4.867597 6.861518 13.678179 19 C 5.528347 4.018037 4.466451 6.153802 12.905088 20 C 4.937300 3.327860 3.468025 5.039969 12.100746 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453265 7.934174 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353268 2.431061 5.370234 26 C 11.271636 10.439890 9.438705 3.704820 4.818496 27 C 12.585965 11.655281 10.702904 4.843904 3.498978 28 C 12.976309 11.827159 10.997161 5.043951 2.586979 29 C 12.118428 10.814721 10.087311 4.204672 3.500453 30 C 10.750621 9.497903 8.738882 2.823652 4.818274 31 C 14.378692 13.174991 12.377793 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986573 4.119276 3.586219 5.785941 13.125087 35 H 6.247532 5.344454 5.863536 7.794858 14.368376 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838222 7.655901 3.329687 7.685670 38 H 11.130214 10.506562 9.414424 4.059816 5.615680 39 H 13.390369 12.561746 11.559306 5.803115 3.480517 40 H 12.604777 11.152699 10.534843 4.841861 3.482035 41 H 10.143306 8.746381 8.095667 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937491 43 H 4.000113 3.234046 2.078033 4.612349 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484914 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771310 5.503597 3.564744 2.556191 3.607865 23 C 8.788090 7.188154 5.609750 4.707550 5.824913 24 C 8.969159 7.608755 5.669430 4.773103 5.746762 25 C 10.325550 9.034229 6.989847 6.140868 7.021121 26 C 11.443648 10.009217 8.100944 7.267669 8.221877 27 C 12.702156 11.329632 9.336431 8.525508 9.416484 28 C 12.948792 11.758381 9.598525 8.809875 9.571114 29 C 11.978233 10.947596 8.687382 7.912680 8.567757 30 C 10.639307 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516596 5.651035 6.785041 38 H 11.429008 9.850300 8.137399 7.309227 8.353973 39 H 13.575310 12.117791 10.211548 9.408158 10.342661 40 H 12.356514 11.480374 9.142537 8.407971 8.942003 41 H 9.923330 9.026061 6.718912 5.936233 6.510569 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495403 5.665602 6.082658 5.489168 4.282132 23 C 6.431181 7.629162 8.223995 7.788545 6.641305 24 C 6.545373 7.634436 7.998964 7.393611 6.290134 25 C 7.850308 8.852062 9.098716 8.430217 7.405387 26 C 8.961223 10.000758 10.341814 9.743719 8.708909 27 C 10.185910 11.163519 11.414971 10.771148 9.793512 28 C 10.427609 11.304074 11.386124 10.646329 9.752008 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075098 8.282956 7.363496 31 C 11.786431 12.615670 12.637390 11.876739 11.035442 32 H 4.728559 4.847663 5.040752 5.009475 4.813617 33 H 4.036836 5.143750 6.065371 6.029634 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287618 8.493305 9.166453 8.800777 7.666939 38 H 8.996807 10.104631 10.582947 10.075410 8.996787 39 H 11.060558 12.062859 12.374891 11.774184 10.784669 40 H 9.915982 10.629744 10.458087 9.580191 8.822491 41 H 7.515765 8.313483 8.233981 7.367712 6.489174 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667107 7.264844 8.713820 34 H 3.879137 4.600949 6.241745 6.585055 7.952696 35 H 6.010989 7.081355 9.173827 8.918119 9.959522 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049755 5.868270 7.063594 43 H 2.812448 3.524691 5.229447 5.430404 6.752134 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857842 12.841132 11.518705 33 H 9.575728 10.926280 11.472343 10.771199 9.400293 34 H 8.948262 10.227500 10.609009 9.791404 8.449725 35 H 11.198972 12.228345 12.148259 11.020631 9.873359 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291777 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864546 3.385280 2.139483 1.079659 42 H 8.258720 9.408735 9.522623 8.511985 7.226624 43 H 7.750188 9.004265 9.370704 8.570122 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994215 5.009017 3.572621 0.000000 35 H 13.357587 5.625502 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989749 10.101460 38 H 4.566885 12.443503 9.311925 8.855098 11.466991 39 H 2.665426 14.557947 11.648798 11.033985 13.189444 40 H 2.667060 13.165947 11.391363 10.310403 11.146968 41 H 4.582931 10.755171 8.959056 7.905244 9.018608 42 H 10.845853 4.578993 3.826620 4.525708 6.122093 43 H 10.746816 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201674 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424130 10.335897 8.854400 43 H 3.371640 6.048258 7.698141 9.818780 9.106273 41 42 43 41 H 0.000000 42 H 6.495016 0.000000 43 H 6.738165 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425673800 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073763553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000062 0.000034 -0.000019 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3460 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3042 2918. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001109 -0.000000311 -0.000000537 2 9 -0.000001789 0.000002790 0.000000672 3 9 0.000001008 0.000000053 0.000000407 4 8 -0.000001664 0.000000081 -0.000000591 5 1 -0.000001703 0.000000659 -0.000000367 6 7 -0.000002420 -0.000000416 -0.000001079 7 7 -0.000000977 -0.000000612 -0.000000661 8 7 -0.000001166 -0.000000675 -0.000000732 9 7 0.000000612 -0.000000316 0.000000157 10 7 0.000003655 -0.000000757 0.000001081 11 6 -0.000001629 -0.000000398 -0.000000818 12 6 -0.000002265 -0.000000616 -0.000001290 13 6 -0.000000614 -0.000000900 -0.000000766 14 6 -0.000000646 -0.000000025 -0.000000380 15 6 -0.000000549 0.000000704 0.000000148 16 6 -0.000001221 0.000001440 0.000000263 17 6 -0.000001101 0.000002045 0.000000560 18 6 -0.000000236 0.000002167 0.000000918 19 6 0.000000469 0.000001520 0.000000858 20 6 0.000000193 0.000000617 0.000000437 21 6 -0.000000015 -0.000000132 0.000000057 22 6 -0.000000120 -0.000000175 -0.000000153 23 6 -0.000000569 -0.000000340 -0.000000391 24 6 0.000000455 -0.000000356 -0.000000117 25 6 0.000001067 -0.000000500 0.000000216 26 6 0.000000854 -0.000000597 0.000000026 27 6 0.000001503 -0.000000720 0.000000263 28 6 0.000002404 -0.000000584 0.000000699 29 6 0.000002689 -0.000000468 0.000000781 30 6 0.000002002 -0.000000385 0.000000596 31 6 0.000003153 -0.000000711 0.000000846 32 1 -0.000001614 -0.000000237 -0.000000733 33 1 -0.000002582 -0.000000656 -0.000001340 34 1 -0.000001908 0.000001456 -0.000000037 35 1 -0.000000131 0.000002703 0.000001267 36 1 0.000000720 -0.000000222 0.000000171 37 1 -0.000000906 -0.000000411 -0.000000586 38 1 0.000000135 -0.000000631 -0.000000241 39 1 0.000001330 -0.000000776 0.000000137 40 1 0.000003377 -0.000000439 0.000001105 41 1 0.000002184 -0.000000306 0.000000708 42 1 0.000000033 -0.000001140 -0.000000532 43 1 -0.000000906 -0.000001422 -0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003655 RMS 0.000001156 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 0.000000028 Search for a local minimum. Step number 201 out of a maximum of 236 All quantities 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= 2.55D-11 DEPred=-9.15D-12 R=-2.78D+00 Trust test=-2.78D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.22129388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00001 -0.00001 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10583 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00008 -0.00008 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00008 -0.00008 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00008 -0.00008 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00207 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.275993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233364 5.344308 7.762078 2 9 0 -0.192808 7.364479 1.408839 3 9 0 2.988627 10.101257 4.849797 4 8 0 2.753324 5.899695 5.089464 5 1 0 1.810236 5.708266 5.017228 6 7 0 4.879505 6.223234 1.535616 7 7 0 4.822748 8.231675 2.565754 8 7 0 4.702747 7.230429 3.465408 9 7 0 1.899200 7.717134 8.766762 10 7 0 -0.129079 9.168659 15.927179 11 6 0 4.929744 7.575347 1.428886 12 6 0 4.727000 6.045098 2.832374 13 6 0 4.435488 7.514604 4.850571 14 6 0 2.939411 7.292770 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276532 7.346189 3.234064 17 6 0 0.555187 8.056928 2.292441 18 6 0 0.538569 9.448490 2.268194 19 6 0 1.343663 10.156652 3.144545 20 6 0 2.093868 9.443093 4.035545 21 6 0 2.584518 7.821476 6.499730 22 6 0 2.229492 7.105357 7.620685 23 6 0 1.796176 5.502946 9.373474 24 6 0 1.660173 6.848507 9.749191 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084633 6.438176 12.147065 27 6 0 0.722346 6.908531 13.395433 28 6 0 0.550619 8.280954 13.594273 29 6 0 0.744859 9.175777 12.537585 30 6 0 1.106572 8.695423 11.294148 31 6 0 0.175592 8.770776 14.882155 32 1 0 5.055354 8.089326 0.490442 33 1 0 4.634205 5.108364 3.353480 34 1 0 1.258253 6.267553 3.202151 35 1 0 -0.146303 9.934160 1.579249 36 1 0 2.592009 8.895556 6.618912 37 1 0 1.648529 4.628800 9.985850 38 1 0 1.217803 5.374841 12.011990 39 1 0 0.573343 6.221107 14.214713 40 1 0 0.611258 10.235635 12.696384 41 1 0 1.258372 9.376611 10.470375 42 1 0 4.713461 8.545396 5.033821 43 1 0 5.020868 6.851126 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475081 4.011205 4.631690 8 N 5.302516 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657669 4.713122 4.189885 4.254700 10 N 9.320713 14.630152 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108181 12 C 5.568780 5.288831 4.852253 3.001832 3.659857 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777727 2.479376 17 C 6.331786 1.348976 4.079336 4.160384 3.809964 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887896 4.848997 20 C 5.541348 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672459 4.150846 2.852210 2.984230 23 C 1.677169 8.417647 6.559730 4.407526 4.361104 24 C 2.557299 8.559278 6.029033 4.879372 4.869716 25 C 3.983314 9.786908 7.035961 6.335607 6.300965 26 C 4.663072 10.853543 8.384121 7.272154 7.203738 27 C 6.038598 12.030122 9.399863 8.609979 8.533373 28 C 6.743147 12.242444 9.258686 9.102422 9.042736 29 C 6.300894 11.314107 8.061830 8.380999 8.349517 30 C 4.997515 10.058785 6.859167 7.001857 6.986987 31 C 8.165208 13.551518 10.503883 10.525427 10.457907 32 H 8.268944 5.376993 5.227160 5.589707 6.057395 33 H 5.025479 5.672014 5.465883 2.679097 3.332077 34 H 4.753541 2.554367 4.517325 2.435674 1.977876 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189101 7.623824 5.177870 5.087101 38 H 4.369674 10.880042 8.761954 7.110181 7.027720 39 H 6.720190 12.879624 10.420692 9.387534 9.294442 40 H 7.134682 11.674706 8.199932 9.014104 8.994669 41 H 4.954286 9.395001 5.925351 6.578604 6.595310 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183983 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505519 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437968 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670153 12.093901 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190220 2.854673 4.636934 12.034572 16 C 4.138499 3.715694 3.435968 5.579970 12.900090 17 C 4.757620 4.279873 4.388759 6.621077 13.697089 18 C 5.457350 4.463560 4.867596 6.861508 13.678155 19 C 5.528345 4.018030 4.466450 6.153796 12.905071 20 C 4.937298 3.327854 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752105 24 C 8.844086 7.969743 6.992070 1.332971 6.837549 25 C 10.264089 9.270739 8.353275 2.431061 5.370234 26 C 11.271650 10.439908 9.438728 3.704822 4.818496 27 C 12.585979 11.655298 10.702925 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497890 8.738871 2.823649 4.818274 31 C 14.378695 13.174993 12.377800 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602239 14.045383 34 H 3.986574 4.119273 3.586220 5.785931 13.125070 35 H 6.247529 5.344448 5.863535 7.794847 14.368347 36 H 6.181734 4.673866 4.143966 2.545963 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685676 38 H 11.130240 10.506594 9.414463 4.059820 5.615679 39 H 13.390390 12.561771 11.559337 5.803117 3.480517 40 H 12.604763 11.152676 10.534822 4.841857 3.482036 41 H 10.143288 8.746353 8.095639 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747729 11.937500 43 H 4.000112 3.234048 2.078033 4.612359 11.872701 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081316 3.709438 3.552529 2.554301 1.394127 17 C 4.484908 4.662940 4.679196 3.815961 2.384400 18 C 4.847218 5.426263 5.059106 4.341026 2.785909 19 C 4.739894 5.333788 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564749 2.556191 3.607861 23 C 8.788092 7.188160 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669439 4.773104 5.746755 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443662 10.009237 8.100973 7.267673 8.221860 27 C 12.702168 11.329651 9.336457 8.525510 9.416467 28 C 12.948794 11.758388 9.598533 8.809875 9.571104 29 C 11.978223 10.947589 8.687372 7.912676 8.567756 30 C 10.639296 9.577753 7.348177 6.542538 7.240138 31 C 14.318571 13.165936 10.970751 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599363 6.359576 6.127692 5.422913 3.867443 36 H 5.843314 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915498 6.516602 5.651035 6.785034 38 H 11.429034 9.850333 8.137445 7.309234 8.353950 39 H 13.575329 12.117817 10.211585 9.408162 10.342639 40 H 12.356495 11.480359 9.142513 8.407965 8.942008 41 H 9.923308 9.026041 6.718879 5.936226 6.510581 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495395 5.665595 6.082651 5.489164 4.282129 23 C 6.431169 7.629148 8.223983 7.788537 6.641300 24 C 6.545361 7.634421 7.998951 7.393602 6.290128 25 C 7.850294 8.852044 9.098699 8.430206 7.405380 26 C 8.961189 10.000714 10.341773 9.743692 8.708895 27 C 10.185877 11.163475 11.414929 10.771120 9.793497 28 C 10.427592 11.304053 11.386104 10.646314 9.751999 29 C 9.496609 10.307801 10.275082 9.463080 8.612547 30 C 8.174001 9.041152 9.075108 8.282961 7.363497 31 C 11.786414 12.615648 12.637367 11.876723 11.035432 32 H 4.728553 4.847654 5.040741 5.009465 4.813610 33 H 4.036842 5.143756 6.065375 6.029638 5.070346 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287606 8.493291 9.166440 8.800769 7.666934 38 H 8.996758 10.104567 10.582889 10.075373 8.996768 39 H 11.060513 12.062800 12.374834 11.774147 10.784649 40 H 9.915997 10.629767 10.458108 9.580204 8.822494 41 H 7.515793 8.313521 8.234018 7.367735 6.489184 42 H 4.060752 5.004498 5.088614 4.185815 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788992 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632611 5.289581 6.667115 7.264852 8.713829 34 H 3.879135 4.600942 6.241731 6.585042 7.952682 35 H 6.010986 7.081347 9.173812 8.918103 9.959503 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638504 3.393213 40 H 6.936890 6.179000 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659485 2.142594 42 H 2.684278 3.864670 6.049763 5.868280 7.063604 43 H 2.812450 3.524698 5.229460 5.430418 6.752149 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664114 13.857841 12.841121 11.518694 33 H 9.575751 10.926301 11.472352 10.771195 9.400287 34 H 8.948226 10.227466 10.608993 9.791408 8.449733 35 H 11.198922 12.228295 12.148235 11.020637 9.873370 36 H 6.234692 7.305145 7.293880 6.206543 4.909625 37 H 2.874487 4.204789 5.250177 5.291784 4.306134 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258754 9.408766 9.522632 8.511971 7.226607 43 H 7.750231 9.004304 9.370719 8.570110 7.244686 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994198 5.009012 3.572628 0.000000 35 H 13.357560 5.625491 7.020646 4.248599 0.000000 36 H 8.610217 6.654038 5.401522 4.512157 5.828830 37 H 6.580222 10.665105 7.289209 6.989735 10.101446 38 H 4.566884 12.443524 9.311961 8.855046 11.466921 39 H 2.665426 14.557963 11.648828 11.033938 13.189375 40 H 2.667060 13.165928 11.391351 10.310420 11.146995 41 H 4.582931 10.755149 8.959039 7.905272 9.018653 42 H 10.845863 4.578994 3.826620 4.525710 6.122094 43 H 10.746831 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585528 2.201670 0.000000 39 H 8.302041 4.644864 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788393 4.288635 4.944344 2.472205 42 H 2.671270 7.018271 8.424185 10.335941 8.854369 43 H 3.371640 6.048268 7.698210 9.818836 9.106243 41 42 43 41 H 0.000000 42 H 6.494973 0.000000 43 H 6.738120 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429652907 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077742592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000073 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2877 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001165 -0.000000179 -0.000000592 2 9 -0.000001778 0.000002786 0.000000625 3 9 0.000000856 -0.000000091 0.000000303 4 8 -0.000001502 0.000000068 -0.000000577 5 1 -0.000001762 0.000000696 -0.000000327 6 7 -0.000002491 -0.000000342 -0.000001217 7 7 -0.000000811 -0.000000577 -0.000000616 8 7 -0.000001354 -0.000000815 -0.000000979 9 7 0.000000661 -0.000000253 0.000000058 10 7 0.000003699 -0.000000766 0.000001046 11 6 -0.000001670 -0.000000376 -0.000000845 12 6 -0.000002069 -0.000000585 -0.000000963 13 6 -0.000000718 -0.000000918 -0.000000616 14 6 -0.000000771 -0.000000105 -0.000000212 15 6 -0.000000521 0.000000772 0.000000143 16 6 -0.000001283 0.000001434 0.000000139 17 6 -0.000001081 0.000002188 0.000000633 18 6 -0.000000240 0.000002078 0.000000954 19 6 0.000000459 0.000001305 0.000000875 20 6 0.000000404 0.000000878 0.000000511 21 6 0.000000065 -0.000000197 -0.000000218 22 6 -0.000000047 -0.000000253 -0.000000118 23 6 -0.000000537 -0.000000399 -0.000000398 24 6 0.000000315 -0.000000395 0.000000074 25 6 0.000001105 -0.000000417 0.000000182 26 6 0.000000855 -0.000000596 0.000000061 27 6 0.000001538 -0.000000635 0.000000268 28 6 0.000002458 -0.000000660 0.000000582 29 6 0.000002639 -0.000000491 0.000000831 30 6 0.000001990 -0.000000435 0.000000568 31 6 0.000003065 -0.000000671 0.000000942 32 1 -0.000001605 -0.000000241 -0.000000757 33 1 -0.000002619 -0.000000687 -0.000001336 34 1 -0.000001949 0.000001457 -0.000000062 35 1 -0.000000156 0.000002737 0.000001246 36 1 0.000000724 -0.000000163 0.000000206 37 1 -0.000000920 -0.000000439 -0.000000534 38 1 0.000000179 -0.000000666 -0.000000265 39 1 0.000001346 -0.000000786 0.000000157 40 1 0.000003359 -0.000000434 0.000001105 41 1 0.000002157 -0.000000293 0.000000697 42 1 0.000000029 -0.000001108 -0.000000531 43 1 -0.000000856 -0.000001427 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000033 Search for a local minimum. Step number 202 out of a maximum of 236 All quantities 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= -5.46D-12 DEPred=-1.28D-11 R= 4.28D-01 Trust test= 4.28D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.68229257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46046 0.53954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 -0.00000 0.00000 -0.00000 3.33862 R2 3.16939 0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 -0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 -0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 -0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 0.00000 2.51895 R15 2.19014 -0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 -0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 -0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 0.00000 2.03612 R35 2.77332 -0.00000 -0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 0.00000 2.64015 R37 2.64205 -0.00000 -0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R40 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 -0.00000 0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 0.00000 1.55283 A2 1.90694 -0.00000 -0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 -0.00000 0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 -0.00000 0.00000 -0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 -0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 -0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 -0.00000 0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 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0.00000 0.07831 D59 3.13601 -0.00000 -0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 -0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 -0.00000 0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 0.00000 0.08692 D66 -3.01159 0.00000 -0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 -0.00000 0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 -0.00000 0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 -0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 -0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 -0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 -0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 -0.00000 0.00000 0.00189 D76 3.13371 -0.00000 -0.00000 0.00000 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-0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.242426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192801 7.364498 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230420 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129066 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045090 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939404 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346198 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538583 9.448504 2.268188 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084677 6.438179 12.147077 27 6 0 0.722395 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744817 9.175772 12.537577 30 6 0 1.106527 8.695419 11.294139 31 6 0 0.175601 8.770774 14.882160 32 1 0 5.055373 8.089318 0.490449 33 1 0 4.634189 5.108355 3.353482 34 1 0 1.258248 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217885 5.374848 12.012010 39 1 0 0.573430 6.221113 14.214736 40 1 0 0.611182 10.235628 12.696368 41 1 0 1.258291 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801019 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011206 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331790 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672464 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786919 7.035961 6.335607 6.300967 26 C 4.663072 10.853573 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551533 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753546 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880085 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420689 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279876 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678168 19 C 5.528346 4.018034 4.466450 6.153799 12.905080 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438716 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087306 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119274 3.586219 5.785936 13.125079 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181734 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506577 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559321 5.803116 3.480517 40 H 12.604770 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872693 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564747 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824910 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989851 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702162 11.329641 9.336443 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348184 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199109 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516599 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575319 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936229 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223989 7.788541 6.641303 24 C 6.545367 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961207 10.000738 10.341795 9.743707 8.708903 27 C 10.185895 11.163499 11.414951 10.771135 9.793505 28 C 10.427601 11.304064 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786423 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666936 38 H 8.996784 10.104601 10.582920 10.075393 8.996778 39 H 11.060537 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667111 7.264848 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952689 35 H 6.010988 7.081351 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063599 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948245 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228322 12.148248 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511978 7.226617 43 H 7.750208 9.004283 9.370711 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357574 5.625497 7.020644 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289206 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855074 11.466959 39 H 2.665426 14.557954 11.648812 11.033963 13.189412 40 H 2.667060 13.165938 11.391358 10.310411 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845858 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313437 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698173 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427485425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075575147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000039 0.000022 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3010. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2003 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3171 986. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000246 -0.000000555 2 9 -0.000001784 0.000002787 0.000000650 3 9 0.000000960 0.000000005 0.000000379 4 8 -0.000001591 0.000000077 -0.000000583 5 1 -0.000001732 0.000000673 -0.000000350 6 7 -0.000002453 -0.000000380 -0.000001140 7 7 -0.000000903 -0.000000601 -0.000000637 8 7 -0.000001252 -0.000000737 -0.000000847 9 7 0.000000634 -0.000000277 0.000000101 10 7 0.000003672 -0.000000759 0.000001071 11 6 -0.000001647 -0.000000390 -0.000000830 12 6 -0.000002173 -0.000000598 -0.000001143 13 6 -0.000000662 -0.000000909 -0.000000702 14 6 -0.000000706 -0.000000043 -0.000000305 15 6 -0.000000535 0.000000705 0.000000150 16 6 -0.000001239 0.000001440 0.000000219 17 6 -0.000001091 0.000002117 0.000000592 18 6 -0.000000238 0.000002128 0.000000936 19 6 0.000000447 0.000001442 0.000000846 20 6 0.000000272 0.000000707 0.000000458 21 6 0.000000021 -0.000000163 -0.000000075 22 6 -0.000000087 -0.000000216 -0.000000134 23 6 -0.000000550 -0.000000377 -0.000000404 24 6 0.000000392 -0.000000378 -0.000000032 25 6 0.000001083 -0.000000459 0.000000203 26 6 0.000000848 -0.000000605 0.000000054 27 6 0.000001510 -0.000000655 0.000000271 28 6 0.000002423 -0.000000614 0.000000667 29 6 0.000002667 -0.000000493 0.000000826 30 6 0.000002000 -0.000000395 0.000000585 31 6 0.000003128 -0.000000710 0.000000843 32 1 -0.000001610 -0.000000238 -0.000000744 33 1 -0.000002598 -0.000000671 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000139 0.000002716 0.000001262 36 1 0.000000722 -0.000000198 0.000000189 37 1 -0.000000913 -0.000000424 -0.000000560 38 1 0.000000152 -0.000000649 -0.000000255 39 1 0.000001335 -0.000000781 0.000000139 40 1 0.000003374 -0.000000439 0.000001102 41 1 0.000002176 -0.000000300 0.000000702 42 1 0.000000032 -0.000001128 -0.000000531 43 1 -0.000000882 -0.000001425 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003672 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000008 Search for a local minimum. Step number 203 out of a maximum of 236 All quantities 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= 4.09D-12 DEPred=-1.24D-11 R=-3.29D-01 Trust test=-3.29D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.29040084D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 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0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08829 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000018 0.000004 NO Predicted change in Energy=-1.652604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192805 7.364485 1.408834 3 9 0 2.988629 10.101257 4.849798 4 8 0 2.753319 5.899695 5.089463 5 1 0 1.810231 5.708267 5.017227 6 7 0 4.879506 6.223232 1.535618 7 7 0 4.822752 8.231672 2.565756 8 7 0 4.702747 7.230426 3.465410 9 7 0 1.899198 7.717134 8.766762 10 7 0 -0.129074 9.168659 15.927182 11 6 0 4.929749 7.575344 1.428889 12 6 0 4.726999 6.045096 2.832376 13 6 0 4.435486 7.514601 4.850572 14 6 0 2.939408 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234061 17 6 0 0.555189 8.056933 2.292438 18 6 0 0.538573 9.448494 2.268192 19 6 0 1.343668 10.156654 3.144544 20 6 0 2.093870 9.443094 4.035544 21 6 0 2.584515 7.821475 6.499730 22 6 0 2.229488 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084647 6.438177 12.147069 27 6 0 0.722362 6.908532 13.395437 28 6 0 0.550621 8.280954 13.594275 29 6 0 0.744846 9.175775 12.537582 30 6 0 1.106557 8.695422 11.294145 31 6 0 0.175595 8.770776 14.882157 32 1 0 5.055362 8.089324 0.490445 33 1 0 4.634200 5.108361 3.353481 34 1 0 1.258251 6.267556 3.202147 35 1 0 -0.146298 9.934166 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217829 5.374843 12.011997 39 1 0 0.573372 6.221109 14.214721 40 1 0 0.611234 10.235633 12.696379 41 1 0 1.258346 9.376610 10.470369 42 1 0 4.713460 8.545393 5.033823 43 1 0 5.020864 6.851122 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219799 3.475083 4.011206 4.631692 8 N 5.302515 5.311676 3.618894 2.865077 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320712 14.630158 11.545486 11.681201 11.608718 11 C 7.235836 5.126931 4.674484 4.576511 5.108183 12 C 5.568779 5.288831 4.852253 3.001832 3.659858 13 C 4.246928 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777728 2.479378 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887897 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559282 6.029032 4.879373 4.869717 25 C 3.983313 9.786912 7.035961 6.335607 6.300966 26 C 4.663072 10.853554 8.384120 7.272155 7.203741 27 C 6.038597 12.030133 9.399862 8.609980 8.533376 28 C 6.743146 12.242449 9.258686 9.102422 9.042736 29 C 6.300894 11.314107 8.061831 8.381000 8.349516 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551524 10.503884 10.525427 10.457908 32 H 8.268945 5.376996 5.227161 5.589709 6.057397 33 H 5.025478 5.672012 5.465883 2.679096 3.332077 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189105 7.623824 5.177871 5.087102 38 H 4.369674 10.880056 8.761952 7.110181 7.027725 39 H 6.720190 12.879638 10.420691 9.387535 9.294446 40 H 7.134682 11.674702 8.199934 9.014104 8.994666 41 H 4.954286 9.394993 5.925353 6.578604 6.595307 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636935 12.034575 16 C 4.138499 3.715695 3.435968 5.579972 12.900094 17 C 4.757621 4.279875 4.388759 6.621079 13.697094 18 C 5.457351 4.463563 4.867597 6.861510 13.678160 19 C 5.528346 4.018032 4.466450 6.153797 12.905074 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438724 3.704821 4.818496 27 C 12.585976 11.655295 10.702921 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738872 2.823649 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045382 34 H 3.986574 4.119274 3.586220 5.785933 13.125074 35 H 6.247531 5.344450 5.863536 7.794849 14.368353 36 H 6.181734 4.673867 4.143965 2.545962 9.701689 37 H 9.186287 8.838224 7.655905 3.329687 7.685675 38 H 11.130236 10.506588 9.414456 4.059820 5.615680 39 H 13.390386 12.561766 11.559331 5.803117 3.480517 40 H 12.604765 11.152680 10.534825 4.841858 3.482036 41 H 10.143291 8.746358 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612357 11.872697 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709437 3.552529 2.554301 1.394127 17 C 4.484910 4.662940 4.679196 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443659 10.009233 8.100968 7.267672 8.221863 27 C 12.702166 11.329647 9.336452 8.525510 9.416470 28 C 12.948794 11.758387 9.598531 8.809875 9.571106 29 C 11.978225 10.947590 8.687373 7.912677 8.567757 30 C 10.639298 9.577754 7.348179 6.542538 7.240138 31 C 14.318570 13.165934 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599366 6.359577 6.127692 5.422913 3.867443 36 H 5.843315 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429030 9.850327 8.137437 7.309233 8.353954 39 H 13.575326 12.117812 10.211578 9.408161 10.342643 40 H 12.356498 11.480361 9.142517 8.407966 8.942008 41 H 9.923312 9.026044 6.718885 5.936227 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082652 5.489165 4.282130 23 C 6.431171 7.629151 8.223985 7.788538 6.641301 24 C 6.545363 7.634424 7.998953 7.393603 6.290129 25 C 7.850297 8.852048 9.098702 8.430208 7.405381 26 C 8.961195 10.000722 10.341780 9.743697 8.708897 27 C 10.185884 11.163483 11.414937 10.771125 9.793500 28 C 10.427596 11.304057 11.386107 10.646316 9.752000 29 C 9.496609 10.307801 10.275082 9.463080 8.612548 30 C 8.174000 9.041151 9.075107 8.282960 7.363497 31 C 11.786418 12.615652 12.637372 11.876726 11.035434 32 H 4.728555 4.847657 5.040745 5.009468 4.813612 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493294 9.166442 8.800771 7.666935 38 H 8.996767 10.104579 10.582899 10.075379 8.996772 39 H 11.060522 12.062811 12.374844 11.774153 10.784653 40 H 9.915995 10.629763 10.458105 9.580202 8.822494 41 H 7.515789 8.313515 8.234011 7.367731 6.489182 42 H 4.060752 5.004498 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264851 8.713827 34 H 3.879135 4.600944 6.241734 6.585045 7.952685 35 H 6.010987 7.081349 9.173815 8.918106 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868277 7.063602 43 H 2.812450 3.524696 5.229457 5.430415 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575747 10.926298 11.472350 10.771196 9.400288 34 H 8.948233 10.227472 10.608997 9.791408 8.449732 35 H 11.198931 12.228304 12.148239 11.020637 9.873368 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258747 9.408760 9.522630 8.511973 7.226610 43 H 7.750223 9.004297 9.370715 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994202 5.009013 3.572627 0.000000 35 H 13.357565 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665106 7.289208 6.989738 10.101448 38 H 4.566884 12.443521 9.311954 8.855056 11.466933 39 H 2.665426 14.557960 11.648822 11.033947 13.189387 40 H 2.667060 13.165931 11.391353 10.310418 11.146990 41 H 4.582931 10.755153 8.959042 7.905268 9.018645 42 H 10.845860 4.578994 3.826620 4.525710 6.122095 43 H 10.746828 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424174 10.335932 8.854374 43 H 3.371640 6.048266 7.698198 9.818825 9.106247 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428624810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076714518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000026 -0.000015 0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001146 -0.000000223 -0.000000584 2 9 -0.000001782 0.000002788 0.000000641 3 9 0.000000892 -0.000000055 0.000000326 4 8 -0.000001561 0.000000070 -0.000000585 5 1 -0.000001739 0.000000687 -0.000000341 6 7 -0.000002466 -0.000000371 -0.000001170 7 7 -0.000000866 -0.000000585 -0.000000633 8 7 -0.000001294 -0.000000769 -0.000000896 9 7 0.000000644 -0.000000275 0.000000095 10 7 0.000003682 -0.000000760 0.000001066 11 6 -0.000001655 -0.000000381 -0.000000835 12 6 -0.000002136 -0.000000599 -0.000001073 13 6 -0.000000680 -0.000000908 -0.000000664 14 6 -0.000000728 -0.000000094 -0.000000259 15 6 -0.000000532 0.000000779 0.000000139 16 6 -0.000001270 0.000001433 0.000000173 17 6 -0.000001088 0.000002129 0.000000610 18 6 -0.000000238 0.000002113 0.000000940 19 6 0.000000479 0.000001357 0.000000889 20 6 0.000000344 0.000000810 0.000000492 21 6 0.000000038 -0.000000176 -0.000000122 22 6 -0.000000070 -0.000000225 -0.000000136 23 6 -0.000000547 -0.000000378 -0.000000390 24 6 0.000000364 -0.000000380 0.000000015 25 6 0.000001091 -0.000000445 0.000000190 26 6 0.000000855 -0.000000598 0.000000053 27 6 0.000001529 -0.000000659 0.000000266 28 6 0.000002438 -0.000000629 0.000000626 29 6 0.000002653 -0.000000488 0.000000816 30 6 0.000001990 -0.000000417 0.000000580 31 6 0.000003099 -0.000000691 0.000000893 32 1 -0.000001608 -0.000000240 -0.000000748 33 1 -0.000002608 -0.000000675 -0.000001338 34 1 -0.000001935 0.000001452 -0.000000053 35 1 -0.000000151 0.000002728 0.000001248 36 1 0.000000723 -0.000000182 0.000000194 37 1 -0.000000918 -0.000000429 -0.000000552 38 1 0.000000166 -0.000000653 -0.000000256 39 1 0.000001343 -0.000000784 0.000000150 40 1 0.000003364 -0.000000438 0.000001103 41 1 0.000002165 -0.000000297 0.000000699 42 1 0.000000030 -0.000001118 -0.000000532 43 1 -0.000000875 -0.000001425 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000015 Search for a local minimum. Step number 204 out of a maximum of 236 All quantities 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= -4.18D-11 DEPred=-1.65D-12 R= 2.53D+01 Trust test= 2.53D+01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.16386166D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23471 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000030 0.000004 NO Predicted change in Energy=-4.880193D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233338 5.344307 7.762073 2 9 0 -0.192797 7.364508 1.408820 3 9 0 2.988639 10.101255 4.849801 4 8 0 2.753302 5.899694 5.089460 5 1 0 1.810214 5.708273 5.017222 6 7 0 4.879506 6.223222 1.535623 7 7 0 4.822764 8.231662 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129059 9.168656 15.927188 11 6 0 4.929760 7.575334 1.428896 12 6 0 4.726991 6.045085 2.832380 13 6 0 4.435481 7.514591 4.850577 14 6 0 2.939400 7.292768 5.172214 15 6 0 2.056324 8.057334 4.144989 16 6 0 1.276532 7.346203 3.234053 17 6 0 0.555197 8.056950 2.292428 18 6 0 0.538590 9.448511 2.268184 19 6 0 1.343685 10.156665 3.144540 20 6 0 2.093879 9.443099 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229477 7.105357 7.620683 23 6 0 1.796156 5.502946 9.373471 24 6 0 1.660164 6.848508 9.749189 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084699 6.438180 12.147082 27 6 0 0.722418 6.908535 13.395452 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744797 9.175770 12.537573 30 6 0 1.106505 8.695417 11.294134 31 6 0 0.175606 8.770773 14.882162 32 1 0 5.055383 8.089314 0.490453 33 1 0 4.634181 5.108351 3.353483 34 1 0 1.258245 6.267567 3.202138 35 1 0 -0.146275 9.934188 1.579236 36 1 0 2.592005 8.895555 6.618911 37 1 0 1.648500 4.628801 9.985846 38 1 0 1.217924 5.374851 12.012019 39 1 0 0.573471 6.221115 14.214746 40 1 0 0.611146 10.235624 12.696361 41 1 0 1.258252 9.376602 10.470348 42 1 0 4.713460 8.545381 5.033830 43 1 0 5.020853 6.851107 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440432 4.153934 4.669825 7 N 6.484102 5.219801 3.475086 4.011207 4.631695 8 N 5.302513 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657680 4.713120 4.189885 4.254702 10 N 9.320711 14.630176 11.545487 11.681202 11.608720 11 C 7.235835 5.126933 4.674487 4.576513 5.108187 12 C 5.568776 5.288829 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963812 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063956 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417661 6.559729 4.407526 4.361108 24 C 2.557299 8.559293 6.029031 4.879373 4.869719 25 C 3.983313 9.786925 7.035961 6.335607 6.300968 26 C 4.663071 10.853588 8.384117 7.272155 7.203752 27 C 6.038597 12.030166 9.399860 8.609980 8.533386 28 C 6.743145 12.242465 9.258687 9.102423 9.042739 29 C 6.300893 11.314102 8.061835 8.380999 8.349510 30 C 4.997514 10.058775 6.859172 7.001857 6.986978 31 C 8.165206 13.551541 10.503885 10.525428 10.457910 32 H 8.268945 5.377000 5.227165 5.589711 6.057402 33 H 5.025474 5.672008 5.465882 2.679093 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059593 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189116 7.623823 5.177872 5.087105 38 H 4.369673 10.880106 8.761945 7.110181 7.027742 39 H 6.720189 12.879684 10.420687 9.387536 9.294460 40 H 7.134681 11.674683 8.199940 9.014104 8.994657 41 H 4.954285 9.394965 5.925361 6.578603 6.595292 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902824 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034581 16 C 4.138499 3.715698 3.435967 5.579978 12.900105 17 C 4.757621 4.279878 4.388759 6.621086 13.697108 18 C 5.457352 4.463566 4.867597 6.861516 13.678174 19 C 5.528347 4.018036 4.466451 6.153801 12.905085 20 C 4.937299 3.327859 3.468024 5.039969 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453266 7.934174 6.807167 2.298117 7.752103 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264087 9.270736 8.353270 2.431061 5.370234 26 C 11.271639 10.439893 9.438709 3.704820 4.818496 27 C 12.585968 11.655284 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814718 10.087309 4.204672 3.500453 30 C 10.750620 9.497900 8.738879 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986574 4.119276 3.586219 5.785939 13.125084 35 H 6.247532 5.344453 5.863536 7.794856 14.368370 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685671 38 H 11.130220 10.506568 9.414432 4.059817 5.615680 39 H 13.390374 12.561751 11.559313 5.803116 3.480517 40 H 12.604774 11.152694 10.534838 4.841860 3.482035 41 H 10.143303 8.746375 8.095661 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000112 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709436 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426263 5.059107 4.341026 2.785909 19 C 4.739899 5.333787 4.410252 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607864 23 C 8.788091 7.188155 5.609752 4.707550 5.824912 24 C 8.969160 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034231 6.989848 6.140868 7.021120 26 C 11.443651 10.009221 8.100950 7.267670 8.221874 27 C 12.702158 11.329636 9.336436 8.525508 9.416481 28 C 12.948793 11.758383 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639304 9.577759 7.348188 6.542541 7.240137 31 C 14.318569 13.165930 10.970744 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309342 3.996039 34 H 4.281900 3.495485 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915494 6.516597 5.651035 6.785040 38 H 11.429014 9.850307 8.137408 7.309228 8.353968 39 H 13.575313 12.117796 10.211555 9.408158 10.342657 40 H 12.356510 11.480371 9.142532 8.407970 8.942004 41 H 9.923326 9.026057 6.718905 5.936231 6.510572 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489167 4.282132 23 C 6.431179 7.629159 8.223993 7.788543 6.641304 24 C 6.545371 7.634433 7.998961 7.393609 6.290133 25 C 7.850306 8.852058 9.098712 8.430215 7.405385 26 C 8.961216 10.000749 10.341806 9.743714 8.708906 27 C 10.185904 11.163510 11.414962 10.771143 9.793509 28 C 10.427605 11.304070 11.386120 10.646326 9.752006 29 C 9.496607 10.307797 10.275079 9.463080 8.612549 30 C 8.173995 9.041144 9.075101 8.282957 7.363497 31 C 11.786428 12.615666 12.637386 11.876736 11.035440 32 H 4.728558 4.847662 5.040750 5.009473 4.813616 33 H 4.036837 5.143751 6.065372 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842633 3.901276 2.687327 37 H 7.287616 8.493303 9.166450 8.800776 7.666938 38 H 8.996797 10.104618 10.582935 10.075402 8.996783 39 H 11.060549 12.062847 12.374879 11.774177 10.784665 40 H 9.915985 10.629749 10.458091 9.580194 8.822492 41 H 7.515771 8.313491 8.233988 7.367716 6.489176 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289577 6.667108 7.264845 8.713822 34 H 3.879137 4.600948 6.241742 6.585053 7.952693 35 H 6.010988 7.081353 9.173824 8.918116 9.959519 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868272 7.063596 43 H 2.812449 3.524692 5.229450 5.430407 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664107 13.857841 12.841130 11.518703 33 H 9.575732 10.926284 11.472344 10.771198 9.400291 34 H 8.948255 10.227493 10.609006 9.791405 8.449727 35 H 11.198962 12.228335 12.148255 11.020633 9.873361 36 H 6.234688 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291778 4.306129 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258726 9.408741 9.522624 8.511982 7.226621 43 H 7.750196 9.004273 9.370707 8.570120 7.244699 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994212 5.009016 3.572622 0.000000 35 H 13.357581 5.625500 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289204 6.989746 10.101457 38 H 4.566884 12.443507 9.311932 8.855088 11.466977 39 H 2.665426 14.557950 11.648804 11.033976 13.189430 40 H 2.667060 13.165943 11.391361 10.310407 11.146973 41 H 4.582931 10.755166 8.959052 7.905250 9.018618 42 H 10.845855 4.578993 3.826620 4.525709 6.122094 43 H 10.746819 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313434 4.946071 4.292225 0.000000 41 H 4.104127 4.788387 4.288635 4.944345 2.472205 42 H 2.671269 7.018265 8.424141 10.335906 8.854393 43 H 3.371640 6.048260 7.698155 9.818791 9.106267 41 42 43 41 H 0.000000 42 H 6.495007 0.000000 43 H 6.738155 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426386008 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074475751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000045 0.000025 -0.000014 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3437 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2359 1506. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001116 -0.000000294 -0.000000541 2 9 -0.000001788 0.000002790 0.000000666 3 9 0.000000984 0.000000030 0.000000389 4 8 -0.000001643 0.000000081 -0.000000587 5 1 -0.000001710 0.000000664 -0.000000362 6 7 -0.000002428 -0.000000406 -0.000001097 7 7 -0.000000956 -0.000000609 -0.000000657 8 7 -0.000001188 -0.000000693 -0.000000761 9 7 0.000000619 -0.000000311 0.000000146 10 7 0.000003662 -0.000000758 0.000001075 11 6 -0.000001634 -0.000000395 -0.000000823 12 6 -0.000002241 -0.000000612 -0.000001250 13 6 -0.000000628 -0.000000904 -0.000000746 14 6 -0.000000660 -0.000000038 -0.000000362 15 6 -0.000000549 0.000000717 0.000000145 16 6 -0.000001229 0.000001439 0.000000248 17 6 -0.000001098 0.000002064 0.000000568 18 6 -0.000000237 0.000002154 0.000000923 19 6 0.000000469 0.000001494 0.000000861 20 6 0.000000223 0.000000653 0.000000452 21 6 -0.000000005 -0.000000140 0.000000026 22 6 -0.000000111 -0.000000185 -0.000000150 23 6 -0.000000569 -0.000000344 -0.000000392 24 6 0.000000434 -0.000000362 -0.000000092 25 6 0.000001074 -0.000000491 0.000000212 26 6 0.000000857 -0.000000594 0.000000025 27 6 0.000001510 -0.000000716 0.000000262 28 6 0.000002411 -0.000000594 0.000000682 29 6 0.000002682 -0.000000467 0.000000781 30 6 0.000002000 -0.000000393 0.000000591 31 6 0.000003138 -0.000000701 0.000000870 32 1 -0.000001612 -0.000000238 -0.000000736 33 1 -0.000002587 -0.000000660 -0.000001340 34 1 -0.000001913 0.000001456 -0.000000041 35 1 -0.000000133 0.000002707 0.000001264 36 1 0.000000721 -0.000000215 0.000000175 37 1 -0.000000906 -0.000000415 -0.000000578 38 1 0.000000141 -0.000000636 -0.000000244 39 1 0.000001333 -0.000000778 0.000000141 40 1 0.000003373 -0.000000438 0.000001106 41 1 0.000002179 -0.000000305 0.000000708 42 1 0.000000032 -0.000001136 -0.000000532 43 1 -0.000000900 -0.000001422 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000019 Search for a local minimum. Step number 205 out of a maximum of 236 All quantities 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= 2.27D-12 DEPred=-4.88D-12 R=-4.66D-01 Trust test=-4.66D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-5.23500330D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000030 0.000004 NO Predicted change in Energy=-5.013910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192805 7.364485 1.408834 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753319 5.899695 5.089463 5 1 0 1.810231 5.708267 5.017227 6 7 0 4.879506 6.223232 1.535618 7 7 0 4.822752 8.231672 2.565756 8 7 0 4.702746 7.230426 3.465410 9 7 0 1.899198 7.717134 8.766762 10 7 0 -0.129075 9.168659 15.927181 11 6 0 4.929748 7.575344 1.428889 12 6 0 4.726998 6.045096 2.832376 13 6 0 4.435486 7.514601 4.850572 14 6 0 2.939408 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234061 17 6 0 0.555189 8.056933 2.292438 18 6 0 0.538574 9.448495 2.268192 19 6 0 1.343668 10.156654 3.144544 20 6 0 2.093870 9.443094 4.035544 21 6 0 2.584516 7.821475 6.499730 22 6 0 2.229489 7.105357 7.620685 23 6 0 1.796172 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084647 6.438177 12.147069 27 6 0 0.722362 6.908532 13.395437 28 6 0 0.550621 8.280954 13.594274 29 6 0 0.744846 9.175775 12.537582 30 6 0 1.106557 8.695422 11.294145 31 6 0 0.175595 8.770776 14.882157 32 1 0 5.055361 8.089323 0.490445 33 1 0 4.634200 5.108361 3.353481 34 1 0 1.258251 6.267556 3.202148 35 1 0 -0.146297 9.934166 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217829 5.374843 12.011997 39 1 0 0.573371 6.221109 14.214721 40 1 0 0.611233 10.235633 12.696379 41 1 0 1.258346 9.376609 10.470369 42 1 0 4.713460 8.545393 5.033823 43 1 0 5.020865 6.851122 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219798 3.475083 4.011205 4.631691 8 N 5.302515 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320713 14.630158 11.545486 11.681201 11.608718 11 C 7.235835 5.126930 4.674484 4.576511 5.108183 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559281 6.029032 4.879373 4.869717 25 C 3.983313 9.786912 7.035961 6.335607 6.300966 26 C 4.663072 10.853553 8.384120 7.272154 7.203741 27 C 6.038597 12.030132 9.399862 8.609980 8.533376 28 C 6.743146 12.242449 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061831 8.380999 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551524 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227161 5.589708 6.057396 33 H 5.025478 5.672012 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189104 7.623824 5.177871 5.087102 38 H 4.369674 10.880056 8.761952 7.110181 7.027725 39 H 6.720190 12.879637 10.420691 9.387535 9.294446 40 H 7.134682 11.674701 8.199934 9.014104 8.994666 41 H 4.954286 9.394993 5.925353 6.578604 6.595307 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715695 3.435967 5.579972 12.900094 17 C 4.757620 4.279875 4.388759 6.621079 13.697093 18 C 5.457351 4.463562 4.867596 6.861510 13.678160 19 C 5.528346 4.018032 4.466450 6.153797 12.905074 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438724 3.704821 4.818496 27 C 12.585976 11.655295 10.702921 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174993 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045382 34 H 3.986574 4.119273 3.586220 5.785933 13.125073 35 H 6.247530 5.344449 5.863535 7.794849 14.368353 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685675 38 H 11.130236 10.506588 9.414456 4.059820 5.615680 39 H 13.390386 12.561767 11.559332 5.803116 3.480517 40 H 12.604765 11.152680 10.534826 4.841858 3.482036 41 H 10.143291 8.746358 8.095644 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612357 11.872698 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034234 6.989854 6.140868 7.021115 26 C 11.443659 10.009233 8.100968 7.267672 8.221863 27 C 12.702166 11.329647 9.336452 8.525510 9.416470 28 C 12.948794 11.758387 9.598532 8.809875 9.571106 29 C 11.978225 10.947590 8.687373 7.912677 8.567756 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165935 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429030 9.850327 8.137437 7.309233 8.353954 39 H 13.575326 12.117812 10.211578 9.408161 10.342643 40 H 12.356498 11.480361 9.142517 8.407966 8.942007 41 H 9.923312 9.026044 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082653 5.489165 4.282130 23 C 6.431171 7.629151 8.223985 7.788538 6.641301 24 C 6.545363 7.634424 7.998953 7.393603 6.290129 25 C 7.850297 8.852047 9.098702 8.430208 7.405381 26 C 8.961195 10.000722 10.341780 9.743697 8.708897 27 C 10.185883 11.163483 11.414936 10.771125 9.793500 28 C 10.427595 11.304057 11.386107 10.646316 9.752000 29 C 9.496608 10.307800 10.275081 9.463080 8.612548 30 C 8.174000 9.041151 9.075107 8.282960 7.363497 31 C 11.786417 12.615652 12.637372 11.876726 11.035433 32 H 4.728554 4.847656 5.040744 5.009467 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493294 9.166443 8.800771 7.666935 38 H 8.996767 10.104578 10.582899 10.075380 8.996772 39 H 11.060521 12.062810 12.374844 11.774154 10.784653 40 H 9.915995 10.629763 10.458105 9.580202 8.822493 41 H 7.515788 8.313514 8.234011 7.367731 6.489182 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264851 8.713827 34 H 3.879135 4.600943 6.241734 6.585044 7.952684 35 H 6.010987 7.081349 9.173815 8.918106 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229458 5.430415 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575747 10.926298 11.472350 10.771196 9.400288 34 H 8.948232 10.227472 10.608997 9.791408 8.449732 35 H 11.198931 12.228304 12.148239 11.020637 9.873369 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408760 9.522630 8.511973 7.226610 43 H 7.750224 9.004297 9.370716 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994201 5.009013 3.572627 0.000000 35 H 13.357565 5.625493 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665105 7.289208 6.989738 10.101448 38 H 4.566884 12.443521 9.311954 8.855055 11.466933 39 H 2.665426 14.557960 11.648822 11.033947 13.189387 40 H 2.667060 13.165931 11.391353 10.310417 11.146990 41 H 4.582931 10.755153 8.959042 7.905267 9.018645 42 H 10.845861 4.578994 3.826620 4.525709 6.122094 43 H 10.746828 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104118 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424175 10.335933 8.854374 43 H 3.371640 6.048266 7.698198 9.818826 9.106248 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428862124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076951824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000045 -0.000025 0.000014 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3371 2670. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2537 364. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001153 -0.000000204 -0.000000584 2 9 -0.000001780 0.000002787 0.000000635 3 9 0.000000882 -0.000000066 0.000000321 4 8 -0.000001536 0.000000070 -0.000000580 5 1 -0.000001750 0.000000689 -0.000000335 6 7 -0.000002476 -0.000000359 -0.000001189 7 7 -0.000000845 -0.000000584 -0.000000625 8 7 -0.000001315 -0.000000787 -0.000000930 9 7 0.000000652 -0.000000262 0.000000075 10 7 0.000003689 -0.000000763 0.000001058 11 6 -0.000001661 -0.000000380 -0.000000838 12 6 -0.000002110 -0.000000592 -0.000001029 13 6 -0.000000697 -0.000000915 -0.000000647 14 6 -0.000000744 -0.000000089 -0.000000247 15 6 -0.000000528 0.000000763 0.000000141 16 6 -0.000001271 0.000001435 0.000000165 17 6 -0.000001085 0.000002159 0.000000619 18 6 -0.000000237 0.000002099 0.000000948 19 6 0.000000462 0.000001338 0.000000875 20 6 0.000000366 0.000000832 0.000000498 21 6 0.000000048 -0.000000182 -0.000000162 22 6 -0.000000061 -0.000000240 -0.000000127 23 6 -0.000000544 -0.000000387 -0.000000396 24 6 0.000000344 -0.000000390 0.000000039 25 6 0.000001097 -0.000000433 0.000000189 26 6 0.000000854 -0.000000596 0.000000059 27 6 0.000001530 -0.000000640 0.000000270 28 6 0.000002445 -0.000000642 0.000000611 29 6 0.000002647 -0.000000494 0.000000830 30 6 0.000001991 -0.000000421 0.000000577 31 6 0.000003090 -0.000000687 0.000000900 32 1 -0.000001607 -0.000000240 -0.000000752 33 1 -0.000002612 -0.000000680 -0.000001337 34 1 -0.000001940 0.000001456 -0.000000057 35 1 -0.000000151 0.000002730 0.000001250 36 1 0.000000723 -0.000000175 0.000000200 37 1 -0.000000918 -0.000000435 -0.000000543 38 1 0.000000171 -0.000000661 -0.000000261 39 1 0.000001344 -0.000000784 0.000000151 40 1 0.000003363 -0.000000437 0.000001103 41 1 0.000002162 -0.000000295 0.000000698 42 1 0.000000030 -0.000001114 -0.000000531 43 1 -0.000000866 -0.000001426 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000021 Search for a local minimum. Step number 206 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 2.14D-11 DEPred=-5.01D-12 R=-4.26D+00 Trust test=-4.26D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-7.35168471D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000039 0.000004 NO Predicted change in Energy=-7.900468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233333 5.344307 7.762072 2 9 0 -0.192795 7.364514 1.408816 3 9 0 2.988642 10.101255 4.849802 4 8 0 2.753298 5.899694 5.089459 5 1 0 1.810209 5.708274 5.017221 6 7 0 4.879506 6.223219 1.535624 7 7 0 4.822767 8.231659 2.565765 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129055 9.168655 15.927190 11 6 0 4.929763 7.575331 1.428897 12 6 0 4.726988 6.045083 2.832381 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346206 3.234051 17 6 0 0.555200 8.056954 2.292426 18 6 0 0.538594 9.448516 2.268182 19 6 0 1.343689 10.156668 3.144540 20 6 0 2.093882 9.443100 4.035543 21 6 0 2.584505 7.821474 6.499728 22 6 0 2.229475 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084713 6.438181 12.147086 27 6 0 0.722433 6.908536 13.395456 28 6 0 0.550628 8.280951 13.594279 29 6 0 0.744784 9.175769 12.537570 30 6 0 1.106492 8.695416 11.294131 31 6 0 0.175609 8.770773 14.882163 32 1 0 5.055388 8.089311 0.490455 33 1 0 4.634176 5.108348 3.353484 34 1 0 1.258243 6.267570 3.202135 35 1 0 -0.146269 9.934194 1.579233 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648494 4.628801 9.985845 38 1 0 1.217949 5.374853 12.012025 39 1 0 0.573497 6.221117 14.214753 40 1 0 0.611123 10.235622 12.696356 41 1 0 1.258228 9.376600 10.470342 42 1 0 4.713460 8.545377 5.033831 43 1 0 5.020850 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801021 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200661 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657682 4.713120 4.189885 4.254702 10 N 9.320711 14.630180 11.545488 11.681202 11.608721 11 C 7.235835 5.126934 4.674487 4.576513 5.108188 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042425 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417664 6.559729 4.407526 4.361108 24 C 2.557299 8.559295 6.029031 4.879373 4.869720 25 C 3.983313 9.786929 7.035960 6.335607 6.300969 26 C 4.663071 10.853597 8.384116 7.272155 7.203755 27 C 6.038596 12.030175 9.399859 8.609981 8.533388 28 C 6.743145 12.242469 9.258687 9.102423 9.042739 29 C 6.300893 11.314101 8.061836 8.380999 8.349509 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551545 10.503885 10.525428 10.457911 32 H 8.268945 5.377001 5.227166 5.589711 6.057403 33 H 5.025472 5.672007 5.465882 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059595 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623823 5.177872 5.087106 38 H 4.369672 10.880119 8.761944 7.110181 7.027747 39 H 6.720189 12.879696 10.420686 9.387536 9.294464 40 H 7.134681 11.674678 8.199942 9.014103 8.994654 41 H 4.954285 9.394957 5.925363 6.578603 6.595289 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520259 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093893 14 C 4.258255 3.349950 2.454880 3.766017 11.340364 15 C 4.259474 3.190225 2.854673 4.636940 12.034583 16 C 4.138499 3.715698 3.435967 5.579980 12.900108 17 C 4.757621 4.279879 4.388758 6.621088 13.697112 18 C 5.457352 4.463567 4.867596 6.861518 13.678178 19 C 5.528347 4.018037 4.466451 6.153802 12.905088 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453265 7.934174 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271636 10.439890 9.438706 3.704820 4.818496 27 C 12.585965 11.655282 10.702905 4.843904 3.498978 28 C 12.976309 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823652 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986573 4.119276 3.586219 5.785941 13.125087 35 H 6.247532 5.344454 5.863536 7.794858 14.368375 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130215 10.506563 9.414426 4.059816 5.615680 39 H 13.390370 12.561747 11.559308 5.803115 3.480517 40 H 12.604777 11.152698 10.534842 4.841860 3.482035 41 H 10.143305 8.746380 8.095665 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937491 43 H 4.000112 3.234046 2.078033 4.612350 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989847 6.140868 7.021121 26 C 11.443648 10.009217 8.100945 7.267669 8.221876 27 C 12.702156 11.329633 9.336432 8.525508 9.416483 28 C 12.948792 11.758382 9.598525 8.809875 9.571113 29 C 11.978233 10.947595 8.687382 7.912679 8.567757 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516596 5.651035 6.785041 38 H 11.429009 9.850301 8.137401 7.309227 8.353972 39 H 13.575310 12.117792 10.211550 9.408158 10.342661 40 H 12.356513 11.480373 9.142536 8.407971 8.942003 41 H 9.923329 9.026060 6.718911 5.936232 6.510569 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431180 7.629162 8.223995 7.788544 6.641305 24 C 6.545373 7.634435 7.998964 7.393610 6.290134 25 C 7.850308 8.852061 9.098715 8.430217 7.405386 26 C 8.961222 10.000757 10.341813 9.743718 8.708909 27 C 10.185909 11.163517 11.414969 10.771147 9.793512 28 C 10.427608 11.304073 11.386124 10.646328 9.752008 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075099 8.282956 7.363496 31 C 11.786431 12.615669 12.637389 11.876739 11.035442 32 H 4.728559 4.847663 5.040752 5.009474 4.813617 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287618 8.493305 9.166452 8.800777 7.666939 38 H 8.996805 10.104628 10.582945 10.075409 8.996786 39 H 11.060556 12.062857 12.374889 11.774183 10.784668 40 H 9.915983 10.629745 10.458088 9.580192 8.822491 41 H 7.515767 8.313485 8.233982 7.367713 6.489174 42 H 4.060751 5.004497 5.088613 4.185813 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667107 7.264844 8.713821 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010989 7.081355 9.173826 8.918118 9.959522 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049755 5.868270 7.063594 43 H 2.812448 3.524691 5.229448 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857841 12.841132 11.518705 33 H 9.575729 10.926281 11.472343 10.771198 9.400292 34 H 8.948260 10.227498 10.609009 9.791405 8.449726 35 H 11.198970 12.228343 12.148259 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258721 9.408736 9.522623 8.511984 7.226624 43 H 7.750189 9.004266 9.370704 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994214 5.009017 3.572621 0.000000 35 H 13.357586 5.625501 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989748 10.101460 38 H 4.566885 12.443504 9.311926 8.855096 11.466988 39 H 2.665426 14.557947 11.648799 11.033983 13.189441 40 H 2.667060 13.165946 11.391363 10.310404 11.146969 41 H 4.582931 10.755170 8.959055 7.905245 9.018610 42 H 10.845854 4.578993 3.826620 4.525708 6.122093 43 H 10.746817 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424132 10.335899 8.854399 43 H 3.371640 6.048258 7.698144 9.818782 9.106272 41 42 43 41 H 0.000000 42 H 6.495014 0.000000 43 H 6.738163 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425815355 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073905105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000057 0.000032 -0.000017 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3339 2674. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2877 225. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001111 -0.000000307 -0.000000537 2 9 -0.000001789 0.000002790 0.000000671 3 9 0.000001003 0.000000047 0.000000403 4 8 -0.000001658 0.000000080 -0.000000590 5 1 -0.000001705 0.000000660 -0.000000366 6 7 -0.000002422 -0.000000414 -0.000001083 7 7 -0.000000972 -0.000000611 -0.000000660 8 7 -0.000001171 -0.000000680 -0.000000739 9 7 0.000000613 -0.000000315 0.000000157 10 7 0.000003658 -0.000000758 0.000001077 11 6 -0.000001630 -0.000000397 -0.000000819 12 6 -0.000002259 -0.000000615 -0.000001280 13 6 -0.000000618 -0.000000902 -0.000000761 14 6 -0.000000649 -0.000000027 -0.000000379 15 6 -0.000000549 0.000000704 0.000000149 16 6 -0.000001224 0.000001440 0.000000258 17 6 -0.000001100 0.000002050 0.000000563 18 6 -0.000000236 0.000002162 0.000000920 19 6 0.000000467 0.000001515 0.000000858 20 6 0.000000201 0.000000627 0.000000441 21 6 -0.000000013 -0.000000133 0.000000049 22 6 -0.000000118 -0.000000180 -0.000000151 23 6 -0.000000569 -0.000000339 -0.000000391 24 6 0.000000450 -0.000000357 -0.000000111 25 6 0.000001069 -0.000000498 0.000000214 26 6 0.000000856 -0.000000596 0.000000022 27 6 0.000001507 -0.000000728 0.000000261 28 6 0.000002407 -0.000000588 0.000000692 29 6 0.000002689 -0.000000462 0.000000773 30 6 0.000002002 -0.000000389 0.000000592 31 6 0.000003145 -0.000000702 0.000000868 32 1 -0.000001614 -0.000000237 -0.000000733 33 1 -0.000002583 -0.000000657 -0.000001340 34 1 -0.000001909 0.000001456 -0.000000038 35 1 -0.000000131 0.000002704 0.000001266 36 1 0.000000720 -0.000000219 0.000000173 37 1 -0.000000905 -0.000000411 -0.000000585 38 1 0.000000136 -0.000000632 -0.000000241 39 1 0.000001331 -0.000000777 0.000000140 40 1 0.000003375 -0.000000438 0.000001106 41 1 0.000002182 -0.000000306 0.000000709 42 1 0.000000033 -0.000001138 -0.000000532 43 1 -0.000000905 -0.000001422 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003658 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000026 Search for a local minimum. Step number 207 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -3.18D-12 DEPred=-7.90D-12 R= 4.03D-01 Trust test= 4.03D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.00604352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00001 -0.00001 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08829 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.025677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233362 5.344308 7.762077 2 9 0 -0.192807 7.364481 1.408837 3 9 0 2.988628 10.101257 4.849797 4 8 0 2.753322 5.899695 5.089463 5 1 0 1.810234 5.708266 5.017228 6 7 0 4.879505 6.223233 1.535617 7 7 0 4.822750 8.231674 2.565754 8 7 0 4.702747 7.230428 3.465409 9 7 0 1.899200 7.717134 8.766762 10 7 0 -0.129078 9.168659 15.927180 11 6 0 4.929746 7.575346 1.428887 12 6 0 4.727000 6.045097 2.832375 13 6 0 4.435487 7.514603 4.850571 14 6 0 2.939410 7.292770 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276532 7.346190 3.234063 17 6 0 0.555188 8.056930 2.292440 18 6 0 0.538571 9.448492 2.268193 19 6 0 1.343665 10.156653 3.144544 20 6 0 2.093869 9.443093 4.035545 21 6 0 2.584517 7.821476 6.499730 22 6 0 2.229491 7.105357 7.620685 23 6 0 1.796175 5.502946 9.373474 24 6 0 1.660173 6.848507 9.749191 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084638 6.438176 12.147067 27 6 0 0.722352 6.908532 13.395435 28 6 0 0.550619 8.280954 13.594274 29 6 0 0.744854 9.175776 12.537584 30 6 0 1.106566 8.695422 11.294147 31 6 0 0.175593 8.770776 14.882156 32 1 0 5.055356 8.089325 0.490443 33 1 0 4.634203 5.108362 3.353481 34 1 0 1.258252 6.267554 3.202150 35 1 0 -0.146301 9.934162 1.579247 36 1 0 2.592009 8.895556 6.618912 37 1 0 1.648526 4.628800 9.985849 38 1 0 1.217813 5.374842 12.011993 39 1 0 0.573354 6.221108 14.214716 40 1 0 0.611248 10.235634 12.696382 41 1 0 1.258362 9.376611 10.470372 42 1 0 4.713461 8.545395 5.033822 43 1 0 5.020867 6.851124 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631690 8 N 5.302516 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657670 4.713121 4.189885 4.254700 10 N 9.320713 14.630154 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568779 5.288831 4.852253 3.001832 3.659858 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777727 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809964 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559279 6.029033 4.879372 4.869717 25 C 3.983313 9.786909 7.035961 6.335607 6.300965 26 C 4.663072 10.853547 8.384121 7.272154 7.203739 27 C 6.038598 12.030126 9.399863 8.609979 8.533374 28 C 6.743147 12.242446 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061830 8.380999 8.349516 30 C 4.997515 10.058784 6.859167 7.001857 6.986986 31 C 8.165207 13.551520 10.503883 10.525427 10.457907 32 H 8.268944 5.376994 5.227160 5.589708 6.057395 33 H 5.025479 5.672013 5.465883 2.679097 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977876 35 H 8.059587 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189102 7.623824 5.177870 5.087101 38 H 4.369674 10.880047 8.761954 7.110181 7.027722 39 H 6.720190 12.879629 10.420692 9.387534 9.294443 40 H 7.134682 11.674704 8.199932 9.014104 8.994668 41 H 4.954286 9.394998 5.925352 6.578604 6.595309 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437968 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670153 12.093900 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636934 12.034573 16 C 4.138499 3.715694 3.435968 5.579971 12.900091 17 C 4.757620 4.279874 4.388759 6.621078 13.697091 18 C 5.457350 4.463561 4.867596 6.861509 13.678157 19 C 5.528345 4.018031 4.466450 6.153796 12.905072 20 C 4.937298 3.327854 3.468024 5.039965 12.100736 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752104 24 C 8.844086 7.969743 6.992070 1.332971 6.837549 25 C 10.264089 9.270739 8.353274 2.431061 5.370234 26 C 11.271649 10.439907 9.438727 3.704821 4.818496 27 C 12.585978 11.655297 10.702924 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118421 10.814710 10.087302 4.204670 3.500453 30 C 10.750614 9.497890 8.738871 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986574 4.119273 3.586220 5.785932 13.125071 35 H 6.247529 5.344448 5.863535 7.794848 14.368349 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685676 38 H 11.130238 10.506592 9.414460 4.059820 5.615679 39 H 13.390388 12.561769 11.559335 5.803117 3.480517 40 H 12.604764 11.152678 10.534823 4.841857 3.482036 41 H 10.143289 8.746355 8.095641 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937499 43 H 4.000112 3.234048 2.078033 4.612358 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081316 3.709437 3.552529 2.554301 1.394127 17 C 4.484908 4.662940 4.679196 3.815961 2.384400 18 C 4.847218 5.426263 5.059106 4.341026 2.785909 19 C 4.739894 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564749 2.556191 3.607861 23 C 8.788092 7.188159 5.609758 4.707550 5.824907 24 C 8.969161 7.608760 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989855 6.140868 7.021114 26 C 11.443661 10.009235 8.100971 7.267672 8.221861 27 C 12.702168 11.329649 9.336455 8.525510 9.416468 28 C 12.948794 11.758388 9.598533 8.809875 9.571105 29 C 11.978224 10.947590 8.687372 7.912676 8.567756 30 C 10.639297 9.577753 7.348178 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599363 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429032 9.850331 8.137442 7.309234 8.353951 39 H 13.575328 12.117815 10.211582 9.408162 10.342640 40 H 12.356496 11.480360 9.142514 8.407965 8.942008 41 H 9.923309 9.026042 6.718881 5.936226 6.510581 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082652 5.489164 4.282130 23 C 6.431170 7.629149 8.223984 7.788537 6.641300 24 C 6.545362 7.634422 7.998952 7.393603 6.290129 25 C 7.850295 8.852045 9.098700 8.430207 7.405380 26 C 8.961191 10.000717 10.341776 9.743694 8.708896 27 C 10.185879 11.163478 11.414932 10.771122 9.793498 28 C 10.427593 11.304055 11.386105 10.646315 9.751999 29 C 9.496608 10.307801 10.275082 9.463080 8.612547 30 C 8.174000 9.041151 9.075107 8.282961 7.363497 31 C 11.786415 12.615649 12.637369 11.876724 11.035432 32 H 4.728553 4.847655 5.040742 5.009466 4.813610 33 H 4.036842 5.143756 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166441 8.800770 7.666934 38 H 8.996761 10.104572 10.582893 10.075376 8.996770 39 H 11.060516 12.062804 12.374838 11.774150 10.784650 40 H 9.915996 10.629765 10.458107 9.580203 8.822494 41 H 7.515791 8.313518 8.234015 7.367734 6.489183 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960499 3.745548 2.413854 30 C 5.092598 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632611 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600942 6.241732 6.585043 7.952683 35 H 6.010987 7.081348 9.173813 8.918104 9.959505 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049763 5.868279 7.063603 43 H 2.812450 3.524697 5.229459 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424563 13.664114 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472351 10.771195 9.400288 34 H 8.948228 10.227468 10.608995 9.791408 8.449732 35 H 11.198925 12.228298 12.148237 11.020637 9.873370 36 H 6.234692 7.305145 7.293880 6.206544 4.909625 37 H 2.874486 4.204789 5.250177 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258751 9.408764 9.522632 8.511972 7.226608 43 H 7.750228 9.004302 9.370717 8.570111 7.244687 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994199 5.009012 3.572628 0.000000 35 H 13.357562 5.625492 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401522 4.512157 5.828830 37 H 6.580222 10.665105 7.289209 6.989736 10.101447 38 H 4.566884 12.443523 9.311958 8.855050 11.466925 39 H 2.665426 14.557962 11.648826 11.033941 13.189380 40 H 2.667060 13.165929 11.391352 10.310418 11.146993 41 H 4.582931 10.755150 8.959040 7.905270 9.018650 42 H 10.845862 4.578994 3.826620 4.525710 6.122094 43 H 10.746830 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104117 4.788392 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424181 10.335938 8.854371 43 H 3.371640 6.048268 7.698206 9.818832 9.106244 41 42 43 41 H 0.000000 42 H 6.494975 0.000000 43 H 6.738122 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429383907 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077473597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000065 -0.000036 0.000020 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3288 3174. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 933 569. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001161 -0.000000186 -0.000000591 2 9 -0.000001778 0.000002786 0.000000628 3 9 0.000000865 -0.000000083 0.000000309 4 8 -0.000001511 0.000000069 -0.000000578 5 1 -0.000001759 0.000000694 -0.000000329 6 7 -0.000002487 -0.000000347 -0.000001210 7 7 -0.000000821 -0.000000579 -0.000000618 8 7 -0.000001342 -0.000000807 -0.000000966 9 7 0.000000659 -0.000000254 0.000000061 10 7 0.000003696 -0.000000765 0.000001051 11 6 -0.000001667 -0.000000377 -0.000000844 12 6 -0.000002081 -0.000000586 -0.000000981 13 6 -0.000000712 -0.000000918 -0.000000625 14 6 -0.000000763 -0.000000098 -0.000000223 15 6 -0.000000523 0.000000767 0.000000143 16 6 -0.000001279 0.000001435 0.000000147 17 6 -0.000001082 0.000002182 0.000000629 18 6 -0.000000238 0.000002085 0.000000953 19 6 0.000000458 0.000001310 0.000000874 20 6 0.000000391 0.000000866 0.000000505 21 6 0.000000060 -0.000000192 -0.000000203 22 6 -0.000000051 -0.000000250 -0.000000119 23 6 -0.000000539 -0.000000397 -0.000000397 24 6 0.000000323 -0.000000394 0.000000064 25 6 0.000001103 -0.000000421 0.000000185 26 6 0.000000854 -0.000000596 0.000000063 27 6 0.000001534 -0.000000629 0.000000271 28 6 0.000002454 -0.000000654 0.000000592 29 6 0.000002641 -0.000000496 0.000000836 30 6 0.000001990 -0.000000430 0.000000572 31 6 0.000003075 -0.000000679 0.000000921 32 1 -0.000001605 -0.000000241 -0.000000756 33 1 -0.000002617 -0.000000685 -0.000001336 34 1 -0.000001946 0.000001457 -0.000000061 35 1 -0.000000155 0.000002735 0.000001248 36 1 0.000000724 -0.000000166 0.000000205 37 1 -0.000000920 -0.000000439 -0.000000536 38 1 0.000000177 -0.000000665 -0.000000264 39 1 0.000001346 -0.000000785 0.000000154 40 1 0.000003361 -0.000000436 0.000001104 41 1 0.000002158 -0.000000294 0.000000697 42 1 0.000000030 -0.000001109 -0.000000531 43 1 -0.000000859 -0.000001427 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001155 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 0.000000030 Search for a local minimum. Step number 208 out of a maximum of 236 All quantities 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= -1.82D-12 DEPred=-1.03D-11 R= 1.77D-01 Trust test= 1.77D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.37124424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45796 0.54204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 -0.00000 0.00000 -0.00000 3.33862 R2 3.16939 0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 0.00000 2.54920 R4 2.60260 -0.00000 -0.00000 0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 0.00000 1.82364 R6 2.66051 -0.00000 -0.00000 0.00000 -0.00000 2.66051 R7 2.56483 0.00000 -0.00000 0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 -0.00000 0.00000 2.49026 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 -0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 -0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 0.00000 2.51895 R15 2.19014 -0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 -0.00000 0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 -0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 -0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 0.00000 -0.00000 2.58130 R31 2.60166 0.00000 -0.00000 -0.00000 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D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.000024 0.000004 NO Predicted change in Energy=-1.012568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233346 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988636 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708271 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726993 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934180 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217887 5.374848 12.012010 39 1 0 0.573432 6.221113 14.214736 40 1 0 0.611180 10.235627 12.696368 41 1 0 1.258289 9.376605 10.470356 42 1 0 4.713460 8.545385 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027736 39 H 6.720189 12.879666 10.420688 9.387535 9.294455 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394975 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279876 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390378 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199110 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495485 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575318 12.117802 10.211565 9.408160 10.342651 40 H 12.356506 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000738 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666936 38 H 8.996785 10.104602 10.582921 10.075394 8.996779 39 H 11.060538 12.062832 12.374866 11.774168 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233997 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198950 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750207 9.004282 9.370710 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855075 11.466960 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905256 9.018628 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494997 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427451357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075541080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000035 0.000020 -0.000011 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3026 2928. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000248 -0.000000558 2 9 -0.000001783 0.000002788 0.000000651 3 9 0.000000964 0.000000008 0.000000382 4 8 -0.000001590 0.000000077 -0.000000584 5 1 -0.000001733 0.000000672 -0.000000350 6 7 -0.000002453 -0.000000381 -0.000001140 7 7 -0.000000903 -0.000000601 -0.000000636 8 7 -0.000001251 -0.000000737 -0.000000847 9 7 0.000000635 -0.000000279 0.000000100 10 7 0.000003673 -0.000000759 0.000001069 11 6 -0.000001647 -0.000000391 -0.000000831 12 6 -0.000002174 -0.000000597 -0.000001142 13 6 -0.000000662 -0.000000910 -0.000000703 14 6 -0.000000704 -0.000000040 -0.000000307 15 6 -0.000000535 0.000000700 0.000000151 16 6 -0.000001240 0.000001441 0.000000217 17 6 -0.000001090 0.000002121 0.000000594 18 6 -0.000000237 0.000002128 0.000000938 19 6 0.000000444 0.000001437 0.000000843 20 6 0.000000268 0.000000708 0.000000454 21 6 0.000000021 -0.000000163 -0.000000075 22 6 -0.000000089 -0.000000215 -0.000000129 23 6 -0.000000551 -0.000000378 -0.000000402 24 6 0.000000393 -0.000000375 -0.000000035 25 6 0.000001083 -0.000000459 0.000000204 26 6 0.000000848 -0.000000605 0.000000054 27 6 0.000001510 -0.000000657 0.000000271 28 6 0.000002424 -0.000000615 0.000000664 29 6 0.000002667 -0.000000491 0.000000824 30 6 0.000002000 -0.000000395 0.000000584 31 6 0.000003126 -0.000000707 0.000000851 32 1 -0.000001610 -0.000000238 -0.000000744 33 1 -0.000002598 -0.000000671 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000138 0.000002715 0.000001263 36 1 0.000000722 -0.000000197 0.000000189 37 1 -0.000000913 -0.000000425 -0.000000560 38 1 0.000000152 -0.000000649 -0.000000255 39 1 0.000001335 -0.000000781 0.000000140 40 1 0.000003373 -0.000000439 0.000001103 41 1 0.000002176 -0.000000301 0.000000703 42 1 0.000000032 -0.000001127 -0.000000531 43 1 -0.000000882 -0.000001425 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000007 Search for a local minimum. Step number 209 out of a maximum of 236 All quantities 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= -6.37D-12 DEPred=-1.01D-11 R= 6.29D-01 Trust test= 6.29D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.14559931D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 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0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08828 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.437018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233357 5.344308 7.762077 2 9 0 -0.192805 7.364486 1.408833 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753318 5.899695 5.089463 5 1 0 1.810230 5.708267 5.017226 6 7 0 4.879506 6.223231 1.535618 7 7 0 4.822753 8.231672 2.565757 8 7 0 4.702746 7.230425 3.465410 9 7 0 1.899198 7.717134 8.766762 10 7 0 -0.129073 9.168659 15.927182 11 6 0 4.929749 7.575344 1.428889 12 6 0 4.726998 6.045095 2.832376 13 6 0 4.435486 7.514600 4.850572 14 6 0 2.939408 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234060 17 6 0 0.555190 8.056934 2.292438 18 6 0 0.538574 9.448496 2.268192 19 6 0 1.343669 10.156655 3.144543 20 6 0 2.093870 9.443094 4.035544 21 6 0 2.584515 7.821475 6.499730 22 6 0 2.229488 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660170 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084650 6.438177 12.147070 27 6 0 0.722366 6.908532 13.395438 28 6 0 0.550621 8.280954 13.594275 29 6 0 0.744843 9.175775 12.537582 30 6 0 1.106554 8.695422 11.294145 31 6 0 0.175596 8.770776 14.882157 32 1 0 5.055363 8.089323 0.490446 33 1 0 4.634199 5.108360 3.353481 34 1 0 1.258251 6.267557 3.202147 35 1 0 -0.146296 9.934167 1.579245 36 1 0 2.592007 8.895556 6.618912 37 1 0 1.648520 4.628800 9.985849 38 1 0 1.217835 5.374844 12.011998 39 1 0 0.573378 6.221110 14.214722 40 1 0 0.611228 10.235632 12.696378 41 1 0 1.258340 9.376609 10.470368 42 1 0 4.713460 8.545392 5.033824 43 1 0 5.020864 6.851121 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219799 3.475083 4.011206 4.631692 8 N 5.302515 5.311676 3.618894 2.865077 3.618252 9 N 2.598337 7.657673 4.713121 4.189885 4.254700 10 N 9.320712 14.630159 11.545486 11.681201 11.608718 11 C 7.235836 5.126931 4.674484 4.576511 5.108184 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517826 16 C 5.042419 2.343233 3.623847 2.777728 2.479378 17 C 6.331788 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887897 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417651 6.559730 4.407526 4.361105 24 C 2.557299 8.559282 6.029032 4.879373 4.869717 25 C 3.983313 9.786913 7.035961 6.335607 6.300966 26 C 4.663072 10.853556 8.384120 7.272155 7.203742 27 C 6.038597 12.030135 9.399862 8.609980 8.533377 28 C 6.743146 12.242450 9.258686 9.102422 9.042737 29 C 6.300894 11.314106 8.061831 8.381000 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551525 10.503884 10.525427 10.457908 32 H 8.268945 5.376996 5.227161 5.589709 6.057397 33 H 5.025478 5.672012 5.465883 2.679096 3.332077 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189105 7.623824 5.177871 5.087102 38 H 4.369674 10.880059 8.761952 7.110181 7.027726 39 H 6.720190 12.879641 10.420691 9.387535 9.294447 40 H 7.134682 11.674700 8.199934 9.014104 8.994666 41 H 4.954286 9.394992 5.925354 6.578604 6.595306 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636935 12.034575 16 C 4.138499 3.715695 3.435967 5.579973 12.900095 17 C 4.757621 4.279875 4.388759 6.621080 13.697095 18 C 5.457351 4.463563 4.867597 6.861510 13.678161 19 C 5.528346 4.018032 4.466450 6.153797 12.905075 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353273 2.431061 5.370234 26 C 11.271647 10.439904 9.438723 3.704821 4.818496 27 C 12.585976 11.655294 10.702921 4.843905 3.498978 28 C 12.976311 11.827161 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986574 4.119274 3.586220 5.785934 13.125075 35 H 6.247531 5.344450 5.863536 7.794849 14.368354 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685675 38 H 11.130235 10.506587 9.414454 4.059819 5.615680 39 H 13.390385 12.561765 11.559330 5.803116 3.480517 40 H 12.604766 11.152681 10.534826 4.841858 3.482036 41 H 10.143292 8.746359 8.095645 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000112 3.234047 2.078033 4.612356 11.872697 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709437 3.552529 2.554301 1.394127 17 C 4.484910 4.662940 4.679196 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824909 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443659 10.009232 8.100967 7.267672 8.221863 27 C 12.702166 11.329647 9.336451 8.525510 9.416471 28 C 12.948794 11.758387 9.598531 8.809875 9.571106 29 C 11.978225 10.947591 8.687374 7.912677 8.567757 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165934 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599366 6.359577 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429029 9.850326 8.137435 7.309233 8.353955 39 H 13.575325 12.117811 10.211577 9.408161 10.342644 40 H 12.356499 11.480362 9.142518 8.407966 8.942008 41 H 9.923313 9.026045 6.718886 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665597 6.082653 5.489165 4.282130 23 C 6.431172 7.629151 8.223985 7.788538 6.641301 24 C 6.545364 7.634425 7.998954 7.393604 6.290130 25 C 7.850298 8.852048 9.098703 8.430208 7.405381 26 C 8.961197 10.000724 10.341782 9.743698 8.708898 27 C 10.185885 11.163485 11.414938 10.771126 9.793500 28 C 10.427596 11.304058 11.386108 10.646317 9.752001 29 C 9.496609 10.307801 10.275081 9.463080 8.612548 30 C 8.174000 9.041150 9.075106 8.282960 7.363497 31 C 11.786418 12.615653 12.637373 11.876726 11.035434 32 H 4.728555 4.847657 5.040745 5.009468 4.813612 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287609 8.493294 9.166443 8.800771 7.666935 38 H 8.996769 10.104581 10.582901 10.075381 8.996772 39 H 11.060523 12.062813 12.374847 11.774155 10.784653 40 H 9.915995 10.629762 10.458104 9.580201 8.822494 41 H 7.515788 8.313513 8.234010 7.367730 6.489182 42 H 4.060752 5.004498 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157355 3.788991 2.470722 1.398111 31 C 8.773207 7.727941 6.606858 5.678594 4.211265 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667113 7.264850 8.713827 34 H 3.879135 4.600944 6.241735 6.585045 7.952685 35 H 6.010987 7.081349 9.173815 8.918106 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049761 5.868277 7.063601 43 H 2.812450 3.524696 5.229457 5.430415 6.752145 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664112 13.857841 12.841124 11.518696 33 H 9.575746 10.926297 11.472350 10.771196 9.400288 34 H 8.948234 10.227474 10.608998 9.791408 8.449732 35 H 11.198933 12.228306 12.148240 11.020636 9.873368 36 H 6.234691 7.305145 7.293880 6.206545 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306132 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258746 9.408759 9.522630 8.511973 7.226610 43 H 7.750222 9.004296 9.370715 8.570112 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994202 5.009014 3.572627 0.000000 35 H 13.357566 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665106 7.289208 6.989739 10.101449 38 H 4.566884 12.443520 9.311953 8.855058 11.466936 39 H 2.665426 14.557959 11.648821 11.033949 13.189390 40 H 2.667060 13.165932 11.391354 10.310417 11.146989 41 H 4.582931 10.755154 8.959042 7.905267 9.018643 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746827 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424173 10.335931 8.854375 43 H 3.371640 6.048266 7.698195 9.818823 9.106249 41 42 43 41 H 0.000000 42 H 6.494981 0.000000 43 H 6.738129 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428514224 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076603933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000025 -0.000014 0.000007 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3146 3024. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2896 914. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001144 -0.000000224 -0.000000584 2 9 -0.000001782 0.000002787 0.000000641 3 9 0.000000895 -0.000000053 0.000000328 4 8 -0.000001563 0.000000070 -0.000000585 5 1 -0.000001738 0.000000686 -0.000000341 6 7 -0.000002465 -0.000000372 -0.000001168 7 7 -0.000000869 -0.000000585 -0.000000633 8 7 -0.000001290 -0.000000767 -0.000000893 9 7 0.000000643 -0.000000275 0.000000096 10 7 0.000003682 -0.000000759 0.000001067 11 6 -0.000001655 -0.000000381 -0.000000835 12 6 -0.000002139 -0.000000600 -0.000001077 13 6 -0.000000679 -0.000000908 -0.000000666 14 6 -0.000000727 -0.000000091 -0.000000263 15 6 -0.000000531 0.000000778 0.000000140 16 6 -0.000001268 0.000001432 0.000000176 17 6 -0.000001088 0.000002128 0.000000608 18 6 -0.000000237 0.000002118 0.000000940 19 6 0.000000480 0.000001356 0.000000891 20 6 0.000000339 0.000000807 0.000000488 21 6 0.000000037 -0.000000175 -0.000000119 22 6 -0.000000071 -0.000000225 -0.000000136 23 6 -0.000000548 -0.000000377 -0.000000389 24 6 0.000000366 -0.000000380 0.000000013 25 6 0.000001091 -0.000000446 0.000000191 26 6 0.000000854 -0.000000598 0.000000053 27 6 0.000001527 -0.000000658 0.000000267 28 6 0.000002437 -0.000000627 0.000000628 29 6 0.000002654 -0.000000489 0.000000818 30 6 0.000001991 -0.000000416 0.000000581 31 6 0.000003102 -0.000000693 0.000000888 32 1 -0.000001608 -0.000000240 -0.000000748 33 1 -0.000002607 -0.000000675 -0.000001338 34 1 -0.000001934 0.000001452 -0.000000053 35 1 -0.000000151 0.000002727 0.000001249 36 1 0.000000723 -0.000000183 0.000000193 37 1 -0.000000917 -0.000000429 -0.000000553 38 1 0.000000166 -0.000000652 -0.000000256 39 1 0.000001343 -0.000000784 0.000000149 40 1 0.000003365 -0.000000438 0.000001102 41 1 0.000002165 -0.000000297 0.000000699 42 1 0.000000030 -0.000001119 -0.000000532 43 1 -0.000000875 -0.000001425 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000014 Search for a local minimum. Step number 210 out of a maximum of 236 All quantities 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= -1.05D-11 DEPred=-1.44D-12 R= 7.28D+00 Trust test= 7.28D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.59327900D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23471 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00004 0.00004 -3.08824 D80 0.05437 0.00000 0.00000 0.00004 0.00004 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00004 0.00004 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.150765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233339 5.344307 7.762073 2 9 0 -0.192797 7.364507 1.408820 3 9 0 2.988639 10.101255 4.849801 4 8 0 2.753303 5.899694 5.089460 5 1 0 1.810214 5.708272 5.017222 6 7 0 4.879506 6.223222 1.535623 7 7 0 4.822764 8.231662 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129059 9.168656 15.927188 11 6 0 4.929760 7.575334 1.428896 12 6 0 4.726991 6.045086 2.832380 13 6 0 4.435481 7.514591 4.850577 14 6 0 2.939400 7.292768 5.172214 15 6 0 2.056324 8.057334 4.144989 16 6 0 1.276532 7.346203 3.234053 17 6 0 0.555197 8.056950 2.292429 18 6 0 0.538589 9.448511 2.268185 19 6 0 1.343684 10.156665 3.144541 20 6 0 2.093879 9.443099 4.035543 21 6 0 2.584508 7.821474 6.499728 22 6 0 2.229478 7.105357 7.620683 23 6 0 1.796157 5.502946 9.373471 24 6 0 1.660164 6.848508 9.749189 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084698 6.438180 12.147082 27 6 0 0.722417 6.908535 13.395452 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744798 9.175770 12.537573 30 6 0 1.106506 8.695418 11.294134 31 6 0 0.175606 8.770773 14.882162 32 1 0 5.055382 8.089314 0.490453 33 1 0 4.634181 5.108351 3.353483 34 1 0 1.258245 6.267567 3.202138 35 1 0 -0.146276 9.934188 1.579236 36 1 0 2.592005 8.895555 6.618911 37 1 0 1.648500 4.628801 9.985846 38 1 0 1.217922 5.374851 12.012019 39 1 0 0.573469 6.221115 14.214746 40 1 0 0.611148 10.235624 12.696361 41 1 0 1.258254 9.376602 10.470348 42 1 0 4.713460 8.545381 5.033829 43 1 0 5.020853 6.851108 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669824 7 N 6.484102 5.219801 3.475086 4.011207 4.631695 8 N 5.302513 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657680 4.713120 4.189885 4.254702 10 N 9.320711 14.630175 11.545487 11.681202 11.608720 11 C 7.235835 5.126933 4.674486 4.576513 5.108187 12 C 5.568776 5.288829 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963812 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063956 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417661 6.559729 4.407526 4.361107 24 C 2.557299 8.559292 6.029031 4.879373 4.869719 25 C 3.983313 9.786925 7.035961 6.335607 6.300968 26 C 4.663071 10.853587 8.384117 7.272155 7.203752 27 C 6.038597 12.030165 9.399860 8.609980 8.533386 28 C 6.743145 12.242464 9.258687 9.102423 9.042739 29 C 6.300893 11.314102 8.061834 8.380999 8.349511 30 C 4.997514 10.058775 6.859171 7.001857 6.986979 31 C 8.165206 13.551540 10.503885 10.525428 10.457910 32 H 8.268945 5.377000 5.227165 5.589711 6.057401 33 H 5.025474 5.672008 5.465882 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059593 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189116 7.623823 5.177872 5.087105 38 H 4.369673 10.880105 8.761946 7.110181 7.027742 39 H 6.720189 12.879683 10.420687 9.387536 9.294460 40 H 7.134681 11.674683 8.199940 9.014104 8.994657 41 H 4.954285 9.394965 5.925361 6.578603 6.595293 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902824 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190224 2.854673 4.636939 12.034581 16 C 4.138499 3.715698 3.435967 5.579978 12.900104 17 C 4.757621 4.279878 4.388759 6.621086 13.697108 18 C 5.457352 4.463566 4.867597 6.861516 13.678174 19 C 5.528347 4.018036 4.466451 6.153801 12.905085 20 C 4.937299 3.327858 3.468024 5.039968 12.100743 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453266 7.934174 6.807167 2.298117 7.752103 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264087 9.270736 8.353270 2.431061 5.370234 26 C 11.271639 10.439894 9.438710 3.704820 4.818496 27 C 12.585968 11.655285 10.702909 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814718 10.087309 4.204672 3.500453 30 C 10.750620 9.497900 8.738879 2.823651 4.818274 31 C 14.378692 13.174991 12.377795 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986574 4.119276 3.586219 5.785939 13.125084 35 H 6.247531 5.344453 5.863536 7.794856 14.368370 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685671 38 H 11.130220 10.506569 9.414433 4.059817 5.615680 39 H 13.390374 12.561751 11.559313 5.803116 3.480517 40 H 12.604774 11.152694 10.534838 4.841860 3.482035 41 H 10.143302 8.746375 8.095661 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000112 3.234047 2.078033 4.612351 11.872689 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709436 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426263 5.059107 4.341026 2.785909 19 C 4.739899 5.333787 4.410252 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607864 23 C 8.788091 7.188155 5.609752 4.707550 5.824912 24 C 8.969160 7.608756 5.669432 4.773104 5.746761 25 C 10.325551 9.034231 6.989848 6.140868 7.021119 26 C 11.443651 10.009221 8.100950 7.267670 8.221873 27 C 12.702158 11.329636 9.336436 8.525508 9.416480 28 C 12.948793 11.758383 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639304 9.577759 7.348188 6.542540 7.240137 31 C 14.318569 13.165931 10.970744 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309342 3.996039 34 H 4.281900 3.495485 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915494 6.516597 5.651035 6.785040 38 H 11.429014 9.850307 8.137409 7.309228 8.353968 39 H 13.575314 12.117796 10.211556 9.408159 10.342657 40 H 12.356510 11.480370 9.142531 8.407969 8.942004 41 H 9.923325 9.026057 6.718905 5.936231 6.510572 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489167 4.282132 23 C 6.431178 7.629159 8.223992 7.788543 6.641304 24 C 6.545371 7.634433 7.998961 7.393609 6.290133 25 C 7.850306 8.852058 9.098712 8.430215 7.405385 26 C 8.961216 10.000749 10.341806 9.743714 8.708906 27 C 10.185903 11.163510 11.414962 10.771142 9.793509 28 C 10.427605 11.304070 11.386120 10.646326 9.752006 29 C 9.496607 10.307797 10.275079 9.463080 8.612549 30 C 8.173996 9.041144 9.075101 8.282957 7.363497 31 C 11.786428 12.615665 12.637385 11.876736 11.035440 32 H 4.728558 4.847662 5.040750 5.009473 4.813616 33 H 4.036837 5.143752 6.065372 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842633 3.901276 2.687327 37 H 7.287616 8.493302 9.166450 8.800776 7.666938 38 H 8.996796 10.104617 10.582935 10.075402 8.996783 39 H 11.060548 12.062846 12.374879 11.774176 10.784665 40 H 9.915985 10.629749 10.458092 9.580194 8.822492 41 H 7.515771 8.313491 8.233989 7.367717 6.489176 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960498 3.745548 2.413854 30 C 5.092602 4.157356 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289577 6.667108 7.264846 8.713822 34 H 3.879137 4.600948 6.241742 6.585052 7.952693 35 H 6.010988 7.081353 9.173824 8.918115 9.959518 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049757 5.868272 7.063596 43 H 2.812449 3.524692 5.229450 5.430407 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664107 13.857841 12.841130 11.518703 33 H 9.575733 10.926285 11.472344 10.771198 9.400291 34 H 8.948254 10.227493 10.609006 9.791405 8.449727 35 H 11.198961 12.228334 12.148254 11.020633 9.873361 36 H 6.234688 7.305142 7.293881 6.206549 4.909630 37 H 2.874485 4.204786 5.250172 5.291778 4.306129 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258727 9.408742 9.522625 8.511982 7.226621 43 H 7.750197 9.004273 9.370707 8.570120 7.244699 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994211 5.009016 3.572622 0.000000 35 H 13.357581 5.625500 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289204 6.989746 10.101457 38 H 4.566884 12.443507 9.311932 8.855087 11.466976 39 H 2.665426 14.557950 11.648804 11.033975 13.189429 40 H 2.667060 13.165943 11.391360 10.310407 11.146974 41 H 4.582931 10.755166 8.959052 7.905250 9.018618 42 H 10.845855 4.578993 3.826620 4.525709 6.122094 43 H 10.746819 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302037 4.644862 2.446117 0.000000 40 H 6.531078 6.313435 4.946071 4.292225 0.000000 41 H 4.104127 4.788387 4.288635 4.944345 2.472205 42 H 2.671269 7.018265 8.424142 10.335906 8.854393 43 H 3.371640 6.048260 7.698156 9.818792 9.106266 41 42 43 41 H 0.000000 42 H 6.495007 0.000000 43 H 6.738155 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426458179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074547920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000042 0.000023 -0.000013 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3339 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001118 -0.000000291 -0.000000542 2 9 -0.000001788 0.000002790 0.000000665 3 9 0.000000983 0.000000029 0.000000389 4 8 -0.000001638 0.000000081 -0.000000587 5 1 -0.000001712 0.000000665 -0.000000361 6 7 -0.000002430 -0.000000404 -0.000001101 7 7 -0.000000952 -0.000000609 -0.000000655 8 7 -0.000001193 -0.000000696 -0.000000767 9 7 0.000000620 -0.000000309 0.000000143 10 7 0.000003663 -0.000000759 0.000001074 11 6 -0.000001635 -0.000000395 -0.000000824 12 6 -0.000002236 -0.000000611 -0.000001241 13 6 -0.000000631 -0.000000905 -0.000000742 14 6 -0.000000664 -0.000000038 -0.000000359 15 6 -0.000000548 0.000000715 0.000000146 16 6 -0.000001230 0.000001440 0.000000245 17 6 -0.000001097 0.000002069 0.000000571 18 6 -0.000000237 0.000002151 0.000000924 19 6 0.000000467 0.000001489 0.000000860 20 6 0.000000226 0.000000658 0.000000451 21 6 -0.000000003 -0.000000142 0.000000019 22 6 -0.000000110 -0.000000188 -0.000000148 23 6 -0.000000568 -0.000000346 -0.000000393 24 6 0.000000431 -0.000000363 -0.000000088 25 6 0.000001075 -0.000000489 0.000000211 26 6 0.000000857 -0.000000595 0.000000027 27 6 0.000001511 -0.000000713 0.000000263 28 6 0.000002412 -0.000000596 0.000000680 29 6 0.000002681 -0.000000468 0.000000782 30 6 0.000002000 -0.000000394 0.000000590 31 6 0.000003136 -0.000000700 0.000000872 32 1 -0.000001612 -0.000000238 -0.000000736 33 1 -0.000002588 -0.000000660 -0.000001340 34 1 -0.000001914 0.000001457 -0.000000042 35 1 -0.000000134 0.000002708 0.000001264 36 1 0.000000721 -0.000000213 0.000000176 37 1 -0.000000906 -0.000000415 -0.000000577 38 1 0.000000142 -0.000000637 -0.000000244 39 1 0.000001333 -0.000000778 0.000000141 40 1 0.000003373 -0.000000437 0.000001105 41 1 0.000002178 -0.000000305 0.000000708 42 1 0.000000032 -0.000001135 -0.000000531 43 1 -0.000000898 -0.000001422 -0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003663 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000018 Search for a local minimum. Step number 211 out of a maximum of 236 All quantities 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= 4.23D-11 DEPred=-4.15D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.54558164D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00004 -0.00004 -3.08828 D80 0.05442 -0.00000 0.00000 -0.00004 -0.00004 0.05437 D81 0.06369 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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=-4.360081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233357 5.344308 7.762077 2 9 0 -0.192805 7.364486 1.408834 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753318 5.899695 5.089463 5 1 0 1.810230 5.708268 5.017226 6 7 0 4.879506 6.223231 1.535618 7 7 0 4.822752 8.231672 2.565756 8 7 0 4.702746 7.230425 3.465410 9 7 0 1.899198 7.717134 8.766762 10 7 0 -0.129074 9.168659 15.927182 11 6 0 4.929749 7.575343 1.428889 12 6 0 4.726998 6.045095 2.832376 13 6 0 4.435486 7.514601 4.850572 14 6 0 2.939408 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234061 17 6 0 0.555190 8.056934 2.292438 18 6 0 0.538575 9.448495 2.268192 19 6 0 1.343669 10.156655 3.144543 20 6 0 2.093870 9.443094 4.035544 21 6 0 2.584515 7.821475 6.499730 22 6 0 2.229488 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084650 6.438177 12.147070 27 6 0 0.722365 6.908532 13.395438 28 6 0 0.550621 8.280954 13.594275 29 6 0 0.744843 9.175775 12.537582 30 6 0 1.106555 8.695422 11.294145 31 6 0 0.175595 8.770776 14.882157 32 1 0 5.055362 8.089323 0.490445 33 1 0 4.634199 5.108360 3.353481 34 1 0 1.258251 6.267557 3.202147 35 1 0 -0.146296 9.934167 1.579245 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217834 5.374844 12.011998 39 1 0 0.573376 6.221109 14.214722 40 1 0 0.611229 10.235632 12.696378 41 1 0 1.258341 9.376609 10.470368 42 1 0 4.713460 8.545392 5.033823 43 1 0 5.020864 6.851121 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219799 3.475083 4.011205 4.631691 8 N 5.302515 5.311676 3.618895 2.865076 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320712 14.630158 11.545486 11.681201 11.608718 11 C 7.235835 5.126931 4.674484 4.576511 5.108183 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559282 6.029032 4.879373 4.869717 25 C 3.983313 9.786912 7.035961 6.335607 6.300966 26 C 4.663072 10.853555 8.384120 7.272154 7.203742 27 C 6.038597 12.030134 9.399862 8.609980 8.533377 28 C 6.743146 12.242449 9.258686 9.102422 9.042737 29 C 6.300894 11.314106 8.061831 8.380999 8.349515 30 C 4.997515 10.058782 6.859168 7.001857 6.986985 31 C 8.165207 13.551524 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227161 5.589708 6.057396 33 H 5.025478 5.672012 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189105 7.623824 5.177871 5.087102 38 H 4.369674 10.880058 8.761952 7.110181 7.027726 39 H 6.720190 12.879640 10.420691 9.387535 9.294447 40 H 7.134682 11.674700 8.199934 9.014104 8.994666 41 H 4.954286 9.394992 5.925354 6.578604 6.595306 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034575 16 C 4.138499 3.715695 3.435967 5.579972 12.900094 17 C 4.757620 4.279875 4.388759 6.621079 13.697094 18 C 5.457351 4.463562 4.867596 6.861510 13.678160 19 C 5.528346 4.018032 4.466450 6.153797 12.905075 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453267 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271647 10.439904 9.438723 3.704821 4.818496 27 C 12.585976 11.655294 10.702921 4.843905 3.498978 28 C 12.976311 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174993 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986574 4.119273 3.586220 5.785933 13.125074 35 H 6.247530 5.344449 5.863535 7.794849 14.368353 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685675 38 H 11.130235 10.506587 9.414455 4.059820 5.615680 39 H 13.390386 12.561766 11.559331 5.803116 3.480517 40 H 12.604766 11.152681 10.534826 4.841858 3.482036 41 H 10.143292 8.746359 8.095645 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612357 11.872697 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443659 10.009233 8.100967 7.267672 8.221863 27 C 12.702166 11.329647 9.336451 8.525510 9.416470 28 C 12.948794 11.758387 9.598531 8.809875 9.571106 29 C 11.978225 10.947591 8.687374 7.912677 8.567756 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165934 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599365 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429029 9.850326 8.137436 7.309233 8.353954 39 H 13.575325 12.117812 10.211577 9.408161 10.342644 40 H 12.356499 11.480362 9.142518 8.407966 8.942007 41 H 9.923312 9.026045 6.718886 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082653 5.489165 4.282130 23 C 6.431171 7.629151 8.223985 7.788538 6.641301 24 C 6.545363 7.634424 7.998954 7.393604 6.290129 25 C 7.850297 8.852048 9.098703 8.430208 7.405381 26 C 8.961196 10.000723 10.341781 9.743698 8.708898 27 C 10.185884 11.163484 11.414938 10.771126 9.793500 28 C 10.427596 11.304058 11.386108 10.646317 9.752001 29 C 9.496608 10.307800 10.275081 9.463080 8.612548 30 C 8.173999 9.041150 9.075106 8.282960 7.363497 31 C 11.786418 12.615652 12.637372 11.876726 11.035434 32 H 4.728554 4.847657 5.040744 5.009467 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493294 9.166443 8.800771 7.666935 38 H 8.996768 10.104580 10.582901 10.075381 8.996772 39 H 11.060522 12.062812 12.374846 11.774155 10.784653 40 H 9.915994 10.629762 10.458104 9.580201 8.822493 41 H 7.515787 8.313513 8.234010 7.367731 6.489182 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667113 7.264850 8.713827 34 H 3.879135 4.600944 6.241734 6.585045 7.952685 35 H 6.010987 7.081349 9.173815 8.918106 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524696 5.229457 5.430415 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575746 10.926297 11.472350 10.771196 9.400288 34 H 8.948233 10.227473 10.608997 9.791407 8.449732 35 H 11.198932 12.228305 12.148240 11.020636 9.873368 36 H 6.234691 7.305145 7.293880 6.206545 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306132 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258747 9.408759 9.522630 8.511974 7.226611 43 H 7.750222 9.004296 9.370715 8.570113 7.244690 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994202 5.009013 3.572627 0.000000 35 H 13.357565 5.625493 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665105 7.289208 6.989738 10.101449 38 H 4.566884 12.443520 9.311953 8.855057 11.466935 39 H 2.665426 14.557960 11.648821 11.033948 13.189389 40 H 2.667060 13.165932 11.391353 10.310416 11.146989 41 H 4.582931 10.755153 8.959042 7.905266 9.018644 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746828 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424173 10.335932 8.854375 43 H 3.371640 6.048266 7.698196 9.818824 9.106249 41 42 43 41 H 0.000000 42 H 6.494981 0.000000 43 H 6.738129 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428758385 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076848086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000042 -0.000023 0.000013 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 3061 3000. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3187 973. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001152 -0.000000207 -0.000000583 2 9 -0.000001780 0.000002787 0.000000636 3 9 0.000000887 -0.000000062 0.000000324 4 8 -0.000001540 0.000000070 -0.000000581 5 1 -0.000001748 0.000000688 -0.000000336 6 7 -0.000002475 -0.000000360 -0.000001186 7 7 -0.000000849 -0.000000584 -0.000000626 8 7 -0.000001311 -0.000000783 -0.000000925 9 7 0.000000650 -0.000000263 0.000000077 10 7 0.000003688 -0.000000762 0.000001059 11 6 -0.000001661 -0.000000380 -0.000000838 12 6 -0.000002114 -0.000000592 -0.000001036 13 6 -0.000000694 -0.000000914 -0.000000651 14 6 -0.000000741 -0.000000087 -0.000000250 15 6 -0.000000528 0.000000761 0.000000142 16 6 -0.000001270 0.000001435 0.000000167 17 6 -0.000001085 0.000002156 0.000000617 18 6 -0.000000237 0.000002101 0.000000947 19 6 0.000000462 0.000001342 0.000000874 20 6 0.000000359 0.000000826 0.000000494 21 6 0.000000046 -0.000000181 -0.000000157 22 6 -0.000000063 -0.000000238 -0.000000127 23 6 -0.000000545 -0.000000386 -0.000000395 24 6 0.000000347 -0.000000389 0.000000034 25 6 0.000001096 -0.000000435 0.000000190 26 6 0.000000854 -0.000000596 0.000000058 27 6 0.000001529 -0.000000641 0.000000270 28 6 0.000002444 -0.000000640 0.000000614 29 6 0.000002648 -0.000000494 0.000000829 30 6 0.000001991 -0.000000420 0.000000577 31 6 0.000003092 -0.000000688 0.000000899 32 1 -0.000001607 -0.000000240 -0.000000752 33 1 -0.000002611 -0.000000680 -0.000001337 34 1 -0.000001939 0.000001456 -0.000000056 35 1 -0.000000151 0.000002729 0.000001251 36 1 0.000000723 -0.000000176 0.000000199 37 1 -0.000000918 -0.000000435 -0.000000544 38 1 0.000000170 -0.000000660 -0.000000260 39 1 0.000001344 -0.000000784 0.000000150 40 1 0.000003363 -0.000000437 0.000001103 41 1 0.000002163 -0.000000296 0.000000698 42 1 0.000000030 -0.000001115 -0.000000531 43 1 -0.000000868 -0.000001426 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000020 Search for a local minimum. Step number 212 out of a maximum of 236 All quantities 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= -2.68D-11 DEPred=-4.36D-12 R= 6.15D+00 Trust test= 6.15D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.32754460D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 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1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00006 0.00006 -3.08823 D80 0.05437 0.00000 0.00000 0.00005 0.00005 0.05443 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.774482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233334 5.344307 7.762072 2 9 0 -0.192795 7.364513 1.408817 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753299 5.899694 5.089459 5 1 0 1.810210 5.708274 5.017221 6 7 0 4.879506 6.223220 1.535624 7 7 0 4.822766 8.231659 2.565765 8 7 0 4.702744 7.230413 3.465416 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129056 9.168655 15.927190 11 6 0 4.929763 7.575332 1.428897 12 6 0 4.726989 6.045083 2.832381 13 6 0 4.435480 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234051 17 6 0 0.555199 8.056954 2.292426 18 6 0 0.538593 9.448515 2.268183 19 6 0 1.343689 10.156667 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584506 7.821474 6.499728 22 6 0 2.229475 7.105357 7.620682 23 6 0 1.796153 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084710 6.438181 12.147085 27 6 0 0.722431 6.908536 13.395456 28 6 0 0.550628 8.280952 13.594279 29 6 0 0.744787 9.175769 12.537570 30 6 0 1.106494 8.695416 11.294132 31 6 0 0.175608 8.770773 14.882163 32 1 0 5.055387 8.089311 0.490455 33 1 0 4.634177 5.108348 3.353484 34 1 0 1.258244 6.267570 3.202136 35 1 0 -0.146270 9.934193 1.579234 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648495 4.628801 9.985846 38 1 0 1.217945 5.374853 12.012024 39 1 0 0.573493 6.221116 14.214752 40 1 0 0.611127 10.235622 12.696357 41 1 0 1.258232 9.376601 10.470343 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020850 6.851104 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200661 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657682 4.713120 4.189885 4.254702 10 N 9.320711 14.630179 11.545488 11.681202 11.608721 11 C 7.235835 5.126934 4.674487 4.576513 5.108188 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417663 6.559729 4.407526 4.361108 24 C 2.557299 8.559295 6.029031 4.879373 4.869720 25 C 3.983313 9.786928 7.035960 6.335607 6.300968 26 C 4.663071 10.853595 8.384116 7.272155 7.203755 27 C 6.038596 12.030173 9.399859 8.609981 8.533388 28 C 6.743145 12.242468 9.258687 9.102423 9.042739 29 C 6.300893 11.314101 8.061835 8.380999 8.349509 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551544 10.503885 10.525428 10.457911 32 H 8.268945 5.377001 5.227166 5.589711 6.057402 33 H 5.025473 5.672007 5.465882 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189118 7.623823 5.177872 5.087106 38 H 4.369672 10.880117 8.761944 7.110181 7.027746 39 H 6.720189 12.879694 10.420686 9.387536 9.294463 40 H 7.134681 11.674679 8.199942 9.014103 8.994654 41 H 4.954285 9.394958 5.925362 6.578603 6.595289 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520259 14.280272 13.505513 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715698 3.435967 5.579979 12.900107 17 C 4.757621 4.279879 4.388758 6.621087 13.697111 18 C 5.457352 4.463567 4.867596 6.861518 13.678178 19 C 5.528347 4.018036 4.466451 6.153802 12.905087 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271636 10.439891 9.438706 3.704820 4.818496 27 C 12.585966 11.655282 10.702905 4.843904 3.498978 28 C 12.976309 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823652 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119276 3.586219 5.785940 13.125086 35 H 6.247532 5.344454 5.863536 7.794858 14.368374 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130216 10.506564 9.414427 4.059816 5.615680 39 H 13.390371 12.561747 11.559308 5.803115 3.480517 40 H 12.604776 11.152697 10.534841 4.841860 3.482035 41 H 10.143305 8.746379 8.095665 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937491 43 H 4.000112 3.234046 2.078033 4.612350 11.872687 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969160 7.608755 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989847 6.140868 7.021121 26 C 11.443649 10.009218 8.100946 7.267669 8.221876 27 C 12.702157 11.329633 9.336432 8.525508 9.416483 28 C 12.948792 11.758382 9.598525 8.809875 9.571113 29 C 11.978232 10.947595 8.687381 7.912679 8.567757 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970743 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516596 5.651035 6.785041 38 H 11.429010 9.850302 8.137402 7.309227 8.353971 39 H 13.575311 12.117792 10.211551 9.408158 10.342660 40 H 12.356513 11.480373 9.142535 8.407970 8.942003 41 H 9.923329 9.026060 6.718910 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431180 7.629161 8.223994 7.788544 6.641305 24 C 6.545372 7.634435 7.998963 7.393610 6.290133 25 C 7.850308 8.852061 9.098715 8.430216 7.405386 26 C 8.961221 10.000755 10.341812 9.743718 8.708908 27 C 10.185908 11.163516 11.414968 10.771146 9.793511 28 C 10.427607 11.304073 11.386123 10.646328 9.752007 29 C 9.496606 10.307797 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786430 12.615669 12.637389 11.876738 11.035441 32 H 4.728559 4.847663 5.040751 5.009474 4.813617 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287618 8.493305 9.166452 8.800777 7.666938 38 H 8.996803 10.104626 10.582943 10.075408 8.996786 39 H 11.060555 12.062855 12.374887 11.774182 10.784668 40 H 9.915983 10.629746 10.458088 9.580192 8.822491 41 H 7.515767 8.313486 8.233983 7.367713 6.489174 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004625 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667107 7.264844 8.713821 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010989 7.081354 9.173826 8.918118 9.959521 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049755 5.868271 7.063595 43 H 2.812448 3.524691 5.229448 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841132 11.518705 33 H 9.575729 10.926282 11.472343 10.771198 9.400292 34 H 8.948259 10.227497 10.609008 9.791405 8.449726 35 H 11.198968 12.228342 12.148258 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258722 9.408737 9.522623 8.511984 7.226623 43 H 7.750191 9.004267 9.370705 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994214 5.009017 3.572621 0.000000 35 H 13.357585 5.625501 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989748 10.101460 38 H 4.566885 12.443504 9.311927 8.855095 11.466986 39 H 2.665426 14.557948 11.648800 11.033982 13.189439 40 H 2.667060 13.165946 11.391362 10.310404 11.146969 41 H 4.582931 10.755169 8.959055 7.905246 9.018612 42 H 10.845854 4.578993 3.826620 4.525709 6.122093 43 H 10.746817 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313433 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424134 10.335900 8.854398 43 H 3.371640 6.048259 7.698146 9.818784 9.106271 41 42 43 41 H 0.000000 42 H 6.495013 0.000000 43 H 6.738162 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425938132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074027881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000053 0.000029 -0.000016 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1763 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001113 -0.000000303 -0.000000539 2 9 -0.000001788 0.000002790 0.000000669 3 9 0.000000999 0.000000043 0.000000401 4 8 -0.000001653 0.000000079 -0.000000590 5 1 -0.000001707 0.000000662 -0.000000365 6 7 -0.000002425 -0.000000411 -0.000001088 7 7 -0.000000967 -0.000000610 -0.000000658 8 7 -0.000001177 -0.000000684 -0.000000747 9 7 0.000000615 -0.000000313 0.000000154 10 7 0.000003659 -0.000000758 0.000001076 11 6 -0.000001631 -0.000000396 -0.000000820 12 6 -0.000002253 -0.000000614 -0.000001270 13 6 -0.000000621 -0.000000903 -0.000000756 14 6 -0.000000653 -0.000000029 -0.000000373 15 6 -0.000000548 0.000000705 0.000000149 16 6 -0.000001226 0.000001440 0.000000254 17 6 -0.000001099 0.000002055 0.000000565 18 6 -0.000000236 0.000002159 0.000000921 19 6 0.000000467 0.000001509 0.000000858 20 6 0.000000206 0.000000635 0.000000442 21 6 -0.000000011 -0.000000135 0.000000041 22 6 -0.000000116 -0.000000182 -0.000000150 23 6 -0.000000568 -0.000000341 -0.000000392 24 6 0.000000446 -0.000000359 -0.000000105 25 6 0.000001070 -0.000000496 0.000000213 26 6 0.000000856 -0.000000596 0.000000024 27 6 0.000001507 -0.000000724 0.000000261 28 6 0.000002408 -0.000000590 0.000000689 29 6 0.000002687 -0.000000464 0.000000776 30 6 0.000002002 -0.000000390 0.000000591 31 6 0.000003143 -0.000000702 0.000000869 32 1 -0.000001613 -0.000000237 -0.000000734 33 1 -0.000002584 -0.000000658 -0.000001340 34 1 -0.000001911 0.000001456 -0.000000039 35 1 -0.000000132 0.000002705 0.000001266 36 1 0.000000720 -0.000000218 0.000000174 37 1 -0.000000906 -0.000000412 -0.000000583 38 1 0.000000138 -0.000000633 -0.000000242 39 1 0.000001331 -0.000000778 0.000000140 40 1 0.000003375 -0.000000438 0.000001106 41 1 0.000002181 -0.000000305 0.000000709 42 1 0.000000032 -0.000001137 -0.000000531 43 1 -0.000000903 -0.000001422 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003659 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000024 Search for a local minimum. Step number 213 out of a maximum of 236 All quantities 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= 2.05D-11 DEPred=-6.77D-12 R=-3.02D+00 Trust test=-3.02D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-8.67526583D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00001 -0.00001 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00006 -0.00006 -3.08829 D80 0.05443 -0.00000 0.00000 -0.00006 -0.00006 0.05436 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.855005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233361 5.344308 7.762077 2 9 0 -0.192806 7.364482 1.408836 3 9 0 2.988629 10.101257 4.849797 4 8 0 2.753321 5.899695 5.089463 5 1 0 1.810233 5.708267 5.017227 6 7 0 4.879505 6.223233 1.535617 7 7 0 4.822750 8.231673 2.565755 8 7 0 4.702747 7.230427 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129077 9.168659 15.927181 11 6 0 4.929746 7.575345 1.428888 12 6 0 4.726999 6.045097 2.832375 13 6 0 4.435487 7.514602 4.850571 14 6 0 2.939409 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144994 16 6 0 1.276532 7.346191 3.234062 17 6 0 0.555188 8.056931 2.292440 18 6 0 0.538572 9.448493 2.268193 19 6 0 1.343666 10.156653 3.144544 20 6 0 2.093869 9.443094 4.035545 21 6 0 2.584517 7.821476 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796174 5.502946 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084641 6.438176 12.147067 27 6 0 0.722355 6.908532 13.395436 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744851 9.175776 12.537583 30 6 0 1.106563 8.695422 11.294147 31 6 0 0.175593 8.770776 14.882156 32 1 0 5.055358 8.089324 0.490444 33 1 0 4.634202 5.108362 3.353481 34 1 0 1.258252 6.267555 3.202149 35 1 0 -0.146299 9.934164 1.579247 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648525 4.628800 9.985849 38 1 0 1.217818 5.374842 12.011994 39 1 0 0.573360 6.221108 14.214718 40 1 0 0.611243 10.235634 12.696381 41 1 0 1.258357 9.376610 10.470371 42 1 0 4.713461 8.545394 5.033822 43 1 0 5.020866 6.851124 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631691 8 N 5.302516 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630155 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246929 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809964 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417649 6.559730 4.407526 4.361105 24 C 2.557299 8.559280 6.029032 4.879372 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853549 8.384121 7.272154 7.203740 27 C 6.038597 12.030128 9.399863 8.609980 8.533375 28 C 6.743147 12.242447 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061830 8.380999 8.349516 30 C 4.997515 10.058784 6.859168 7.001857 6.986986 31 C 8.165207 13.551521 10.503883 10.525427 10.457908 32 H 8.268944 5.376994 5.227161 5.589708 6.057395 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977876 35 H 8.059587 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189103 7.623824 5.177870 5.087102 38 H 4.369674 10.880050 8.761953 7.110181 7.027723 39 H 6.720190 12.879632 10.420691 9.387534 9.294444 40 H 7.134682 11.674703 8.199933 9.014104 8.994667 41 H 4.954286 9.394996 5.925353 6.578604 6.595308 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034573 16 C 4.138499 3.715694 3.435967 5.579971 12.900092 17 C 4.757620 4.279874 4.388759 6.621078 13.697091 18 C 5.457350 4.463561 4.867596 6.861509 13.678158 19 C 5.528345 4.018031 4.466450 6.153796 12.905073 20 C 4.937298 3.327854 3.468024 5.039966 12.100736 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752104 24 C 8.844086 7.969743 6.992069 1.332971 6.837549 25 C 10.264089 9.270739 8.353274 2.431061 5.370234 26 C 11.271649 10.439906 9.438726 3.704821 4.818496 27 C 12.585977 11.655296 10.702923 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118421 10.814710 10.087302 4.204670 3.500453 30 C 10.750614 9.497891 8.738872 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119273 3.586220 5.785932 13.125072 35 H 6.247530 5.344448 5.863535 7.794848 14.368350 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685676 38 H 11.130237 10.506591 9.414459 4.059820 5.615679 39 H 13.390388 12.561768 11.559334 5.803117 3.480517 40 H 12.604764 11.152679 10.534824 4.841857 3.482036 41 H 10.143290 8.746356 8.095642 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937499 43 H 4.000112 3.234048 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484908 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564749 2.556191 3.607861 23 C 8.788092 7.188159 5.609758 4.707550 5.824908 24 C 8.969161 7.608760 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009235 8.100970 7.267672 8.221861 27 C 12.702167 11.329649 9.336454 8.525510 9.416468 28 C 12.948794 11.758387 9.598532 8.809875 9.571105 29 C 11.978224 10.947590 8.687373 7.912676 8.567756 30 C 10.639297 9.577753 7.348179 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429032 9.850330 8.137441 7.309234 8.353952 39 H 13.575327 12.117814 10.211581 9.408161 10.342641 40 H 12.356497 11.480360 9.142515 8.407965 8.942008 41 H 9.923310 9.026043 6.718882 5.936226 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973830 4.272006 2.990416 22 C 4.495396 5.665596 6.082652 5.489165 4.282130 23 C 6.431170 7.629150 8.223984 7.788538 6.641300 24 C 6.545362 7.634423 7.998952 7.393603 6.290129 25 C 7.850296 8.852046 9.098701 8.430207 7.405380 26 C 8.961192 10.000719 10.341777 9.743695 8.708896 27 C 10.185880 11.163480 11.414933 10.771123 9.793498 28 C 10.427594 11.304055 11.386106 10.646315 9.752000 29 C 9.496608 10.307801 10.275082 9.463080 8.612547 30 C 8.174000 9.041151 9.075107 8.282961 7.363497 31 C 11.786416 12.615650 12.637370 11.876725 11.035433 32 H 4.728553 4.847655 5.040742 5.009466 4.813611 33 H 4.036841 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166442 8.800770 7.666934 38 H 8.996763 10.104574 10.582895 10.075377 8.996770 39 H 11.060518 12.062806 12.374840 11.774151 10.784651 40 H 9.915996 10.629764 10.458106 9.580202 8.822494 41 H 7.515790 8.313517 8.234014 7.367733 6.489183 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632611 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241733 6.585043 7.952683 35 H 6.010987 7.081348 9.173814 8.918105 9.959505 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827189 2.704200 2.736356 2.159499 39 H 8.131849 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049763 5.868279 7.063603 43 H 2.812450 3.524697 5.229459 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424563 13.664114 13.857841 12.841122 11.518695 33 H 9.575748 10.926299 11.472351 10.771195 9.400288 34 H 8.948230 10.227469 10.608995 9.791408 8.449732 35 H 11.198927 12.228300 12.148238 11.020637 9.873369 36 H 6.234691 7.305145 7.293880 6.206544 4.909625 37 H 2.874486 4.204789 5.250177 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258750 9.408763 9.522631 8.511972 7.226609 43 H 7.750227 9.004300 9.370717 8.570111 7.244688 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994200 5.009012 3.572628 0.000000 35 H 13.357563 5.625492 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512157 5.828830 37 H 6.580222 10.665105 7.289208 6.989736 10.101447 38 H 4.566884 12.443522 9.311957 8.855051 11.466928 39 H 2.665426 14.557961 11.648825 11.033943 13.189382 40 H 2.667060 13.165930 11.391352 10.310418 11.146992 41 H 4.582931 10.755151 8.959040 7.905269 9.018648 42 H 10.845862 4.578994 3.826620 4.525710 6.122094 43 H 10.746829 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302041 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104117 4.788392 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424179 10.335936 8.854372 43 H 3.371640 6.048267 7.698203 9.818830 9.106246 41 42 43 41 H 0.000000 42 H 6.494977 0.000000 43 H 6.738124 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429249113 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077338805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000061 -0.000033 0.000018 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3437 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2485 1705. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001159 -0.000000190 -0.000000589 2 9 -0.000001779 0.000002786 0.000000629 3 9 0.000000870 -0.000000078 0.000000313 4 8 -0.000001517 0.000000069 -0.000000578 5 1 -0.000001757 0.000000693 -0.000000330 6 7 -0.000002484 -0.000000349 -0.000001205 7 7 -0.000000826 -0.000000581 -0.000000619 8 7 -0.000001336 -0.000000802 -0.000000957 9 7 0.000000657 -0.000000256 0.000000064 10 7 0.000003694 -0.000000764 0.000001052 11 6 -0.000001666 -0.000000378 -0.000000843 12 6 -0.000002088 -0.000000587 -0.000000992 13 6 -0.000000709 -0.000000917 -0.000000630 14 6 -0.000000759 -0.000000095 -0.000000228 15 6 -0.000000524 0.000000765 0.000000143 16 6 -0.000001277 0.000001435 0.000000151 17 6 -0.000001082 0.000002177 0.000000627 18 6 -0.000000238 0.000002089 0.000000952 19 6 0.000000459 0.000001317 0.000000873 20 6 0.000000383 0.000000857 0.000000502 21 6 0.000000057 -0.000000190 -0.000000194 22 6 -0.000000054 -0.000000248 -0.000000120 23 6 -0.000000540 -0.000000395 -0.000000397 24 6 0.000000328 -0.000000393 0.000000058 25 6 0.000001101 -0.000000424 0.000000186 26 6 0.000000854 -0.000000596 0.000000062 27 6 0.000001533 -0.000000633 0.000000270 28 6 0.000002452 -0.000000652 0.000000596 29 6 0.000002642 -0.000000495 0.000000834 30 6 0.000001991 -0.000000428 0.000000572 31 6 0.000003078 -0.000000680 0.000000918 32 1 -0.000001606 -0.000000241 -0.000000755 33 1 -0.000002615 -0.000000684 -0.000001336 34 1 -0.000001945 0.000001457 -0.000000060 35 1 -0.000000154 0.000002734 0.000001249 36 1 0.000000723 -0.000000168 0.000000204 37 1 -0.000000919 -0.000000438 -0.000000538 38 1 0.000000175 -0.000000664 -0.000000263 39 1 0.000001345 -0.000000785 0.000000154 40 1 0.000003361 -0.000000436 0.000001104 41 1 0.000002159 -0.000000294 0.000000697 42 1 0.000000030 -0.000001111 -0.000000531 43 1 -0.000000861 -0.000001427 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001155 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 0.000000028 Search for a local minimum. Step number 214 out of a maximum of 236 All quantities 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= -5.00D-12 DEPred=-8.86D-12 R= 5.65D-01 Trust test= 5.65D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.18120712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12383 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10583 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D79 -3.08829 0.00000 0.00000 0.00008 0.00008 -3.08822 D80 0.05436 0.00000 0.00000 0.00007 0.00007 0.05444 D81 0.06363 0.00000 0.00000 0.00008 0.00008 0.06371 D82 -3.07690 0.00000 0.00000 0.00008 0.00008 -3.07682 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13496 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.233826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233329 5.344307 7.762072 2 9 0 -0.192793 7.364518 1.408813 3 9 0 2.988644 10.101254 4.849803 4 8 0 2.753295 5.899694 5.089458 5 1 0 1.810206 5.708275 5.017220 6 7 0 4.879506 6.223218 1.535625 7 7 0 4.822769 8.231657 2.565767 8 7 0 4.702743 7.230410 3.465417 9 7 0 1.899189 7.717134 8.766761 10 7 0 -0.129052 9.168654 15.927191 11 6 0 4.929766 7.575329 1.428899 12 6 0 4.726987 6.045081 2.832382 13 6 0 4.435478 7.514586 4.850579 14 6 0 2.939396 7.292767 5.172214 15 6 0 2.056325 8.057336 4.144988 16 6 0 1.276532 7.346208 3.234049 17 6 0 0.555201 8.056958 2.292424 18 6 0 0.538597 9.448519 2.268181 19 6 0 1.343693 10.156670 3.144539 20 6 0 2.093884 9.443101 4.035542 21 6 0 2.584504 7.821474 6.499728 22 6 0 2.229472 7.105357 7.620682 23 6 0 1.796149 5.502946 9.373470 24 6 0 1.660160 6.848508 9.749189 25 6 0 1.279215 7.323971 11.084327 26 6 0 1.084723 6.438182 12.147088 27 6 0 0.722444 6.908536 13.395459 28 6 0 0.550630 8.280951 13.594279 29 6 0 0.744775 9.175768 12.537568 30 6 0 1.106481 8.695415 11.294129 31 6 0 0.175611 8.770772 14.882164 32 1 0 5.055392 8.089309 0.490457 33 1 0 4.634172 5.108346 3.353484 34 1 0 1.258242 6.267572 3.202133 35 1 0 -0.146265 9.934199 1.579232 36 1 0 2.592003 8.895554 6.618911 37 1 0 1.648490 4.628802 9.985845 38 1 0 1.217968 5.374855 12.012029 39 1 0 0.573517 6.221118 14.214758 40 1 0 0.611106 10.235620 12.696352 41 1 0 1.258209 9.376599 10.470338 42 1 0 4.713460 8.545375 5.033832 43 1 0 5.020848 6.851101 5.483623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094450 0.000000 3 F 5.628530 5.426940 0.000000 4 O 2.778791 4.936831 4.214965 0.000000 5 H 2.801021 4.446993 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669826 7 N 6.484101 5.219802 3.475088 4.011208 4.631697 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657684 4.713120 4.189885 4.254702 10 N 9.320711 14.630184 11.545488 11.681202 11.608722 11 C 7.235835 5.126934 4.674488 4.576513 5.108189 12 C 5.568775 5.288828 4.852254 3.001832 3.659859 13 C 4.246923 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524948 3.609042 2.354482 2.456260 2.517827 16 C 5.042426 2.343233 3.623847 2.777728 2.479381 17 C 6.331795 1.348976 4.079336 4.160385 3.809968 18 C 7.063958 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843058 2.389684 2.694991 22 C 1.766720 6.672470 4.150845 2.852210 2.984231 23 C 1.677169 8.417666 6.559729 4.407526 4.361109 24 C 2.557299 8.559298 6.029031 4.879373 4.869720 25 C 3.983313 9.786931 7.035960 6.335608 6.300969 26 C 4.663071 10.853603 8.384115 7.272155 7.203757 27 C 6.038596 12.030182 9.399859 8.609981 8.533390 28 C 6.743145 12.242472 9.258687 9.102423 9.042740 29 C 6.300893 11.314100 8.061836 8.380999 8.349508 30 C 4.997514 10.058771 6.859173 7.001856 6.986976 31 C 8.165206 13.551549 10.503885 10.525428 10.457912 32 H 8.268945 5.377002 5.227167 5.589712 6.057404 33 H 5.025472 5.672006 5.465882 2.679092 3.332074 34 H 4.753551 2.554367 4.517325 2.435675 1.977882 35 H 8.059596 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177333 3.367554 3.651763 37 H 2.408143 9.189121 7.623823 5.177872 5.087106 38 H 4.369672 10.880129 8.761942 7.110181 7.027751 39 H 6.720189 12.879706 10.420685 9.387536 9.294467 40 H 7.134681 11.674674 8.199943 9.014103 8.994652 41 H 4.954285 9.394951 5.925364 6.578603 6.595286 42 H 4.882742 6.213414 2.330154 3.293170 4.059347 43 H 3.902821 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520258 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093892 14 C 4.258255 3.349951 2.454880 3.766017 11.340365 15 C 4.259474 3.190226 2.854673 4.636940 12.034584 16 C 4.138499 3.715699 3.435966 5.579981 12.900110 17 C 4.757621 4.279880 4.388758 6.621089 13.697115 18 C 5.457352 4.463568 4.867597 6.861519 13.678181 19 C 5.528348 4.018037 4.466451 6.153803 12.905090 20 C 4.937300 3.327860 3.468025 5.039970 12.100747 21 C 5.697699 4.544682 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453265 7.934173 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992063 1.332971 6.837549 25 C 10.264085 9.270735 8.353268 2.431061 5.370234 26 C 11.271634 10.439888 9.438703 3.704820 4.818496 27 C 12.585964 11.655280 10.702902 4.843904 3.498978 28 C 12.976308 11.827159 10.997160 5.043951 2.586979 29 C 12.118428 10.814722 10.087311 4.204673 3.500453 30 C 10.750622 9.497904 8.738883 2.823652 4.818274 31 C 14.378691 13.174990 12.377793 6.440422 1.158970 32 H 2.146068 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602232 14.045373 34 H 3.986573 4.119276 3.586218 5.785942 13.125089 35 H 6.247532 5.344455 5.863536 7.794859 14.368378 36 H 6.181735 4.673870 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655900 3.329687 7.685669 38 H 11.130212 10.506559 9.414421 4.059816 5.615681 39 H 13.390368 12.561744 11.559304 5.803115 3.480518 40 H 12.604778 11.152701 10.534844 4.841861 3.482035 41 H 10.143308 8.746383 8.095669 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747721 11.937490 43 H 4.000113 3.234046 2.078033 4.612348 11.872684 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197970 1.546258 0.000000 15 C 3.983232 3.592290 2.540238 1.555498 0.000000 16 C 4.081321 3.709435 3.552529 2.554301 1.394127 17 C 4.484914 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739901 5.333787 4.410251 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771310 5.503597 3.564744 2.556191 3.607866 23 C 8.788090 7.188153 5.609750 4.707550 5.824914 24 C 8.969159 7.608755 5.669430 4.773103 5.746763 25 C 10.325550 9.034229 6.989846 6.140868 7.021122 26 C 11.443647 10.009215 8.100942 7.267669 8.221878 27 C 12.702155 11.329631 9.336429 8.525508 9.416486 28 C 12.948792 11.758381 9.598524 8.809875 9.571114 29 C 11.978234 10.947596 8.687383 7.912680 8.567757 30 C 10.639308 9.577761 7.348192 6.542542 7.240136 31 C 14.318569 13.165929 10.970742 10.203242 10.923966 32 H 1.077326 3.125913 4.441313 5.199112 4.727687 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516595 5.651035 6.785042 38 H 11.429006 9.850297 8.137395 7.309226 8.353975 39 H 13.575308 12.117788 10.211545 9.408157 10.342663 40 H 12.356515 11.480375 9.142538 8.407971 8.942003 41 H 9.923332 9.026063 6.718915 5.936233 6.510568 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495403 5.665603 6.082659 5.489169 4.282132 23 C 6.431182 7.629163 8.223996 7.788545 6.641305 24 C 6.545374 7.634437 7.998965 7.393611 6.290134 25 C 7.850310 8.852063 9.098717 8.430218 7.405387 26 C 8.961226 10.000762 10.341818 9.743722 8.708911 27 C 10.185913 11.163523 11.414974 10.771151 9.793514 28 C 10.427610 11.304076 11.386126 10.646330 9.752009 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173993 9.041141 9.075098 8.282956 7.363496 31 C 11.786433 12.615672 12.637392 11.876741 11.035443 32 H 4.728560 4.847664 5.040753 5.009475 4.813618 33 H 4.036835 5.143750 6.065371 6.029634 5.070342 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287619 8.493307 9.166454 8.800778 7.666939 38 H 8.996811 10.104636 10.582952 10.075413 8.996788 39 H 11.060562 12.062864 12.374896 11.774187 10.784670 40 H 9.915981 10.629742 10.458085 9.580191 8.822491 41 H 7.515763 8.313480 8.233978 7.367710 6.489173 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632607 5.289575 6.667106 7.264843 8.713820 34 H 3.879138 4.600950 6.241746 6.585056 7.952697 35 H 6.010989 7.081355 9.173828 8.918120 9.959524 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856085 5.044668 4.638504 3.393213 40 H 6.936898 6.179004 5.902887 4.610728 3.394510 41 H 4.465783 3.771264 4.061734 2.659486 2.142594 42 H 2.684276 3.864665 6.049754 5.868269 7.063593 43 H 2.812448 3.524690 5.229446 5.430403 6.752133 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424552 13.664104 13.857842 12.841133 11.518706 33 H 9.575726 10.926278 11.472342 10.771199 9.400293 34 H 8.948265 10.227503 10.609011 9.791404 8.449725 35 H 11.198976 12.228349 12.148262 11.020631 9.873358 36 H 6.234686 7.305141 7.293881 6.206551 4.909633 37 H 2.874485 4.204785 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864546 3.385280 2.139483 1.079659 42 H 8.258717 9.408733 9.522622 8.511986 7.226626 43 H 7.750184 9.004261 9.370703 8.570123 7.244704 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891958 4.154575 0.000000 34 H 11.994216 5.009018 3.572620 0.000000 35 H 13.357589 5.625503 7.020641 4.248600 0.000000 36 H 8.610219 6.654042 5.401519 4.512159 5.828831 37 H 6.580215 10.665106 7.289202 6.989750 10.101462 38 H 4.566885 12.443501 9.311921 8.855102 11.466997 39 H 2.665426 14.557946 11.648796 11.033989 13.189450 40 H 2.667060 13.165949 11.391364 10.310402 11.146965 41 H 4.582931 10.755172 8.959057 7.905241 9.018605 42 H 10.845852 4.578993 3.826621 4.525708 6.122093 43 H 10.746815 5.144517 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585516 2.201674 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531081 6.313432 4.946071 4.292225 0.000000 41 H 4.104132 4.788385 4.288635 4.944345 2.472205 42 H 2.671269 7.018263 8.424126 10.335893 8.854403 43 H 3.371640 6.048257 7.698135 9.818775 9.106276 41 42 43 41 H 0.000000 42 H 6.495020 0.000000 43 H 6.738168 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425335098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073424856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000072 0.000040 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1763 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2961 851. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001105 -0.000000321 -0.000000532 2 9 -0.000001790 0.000002791 0.000000676 3 9 0.000001022 0.000000066 0.000000418 4 8 -0.000001676 0.000000081 -0.000000593 5 1 -0.000001700 0.000000656 -0.000000370 6 7 -0.000002415 -0.000000422 -0.000001068 7 7 -0.000000990 -0.000000614 -0.000000664 8 7 -0.000001151 -0.000000665 -0.000000714 9 7 0.000000607 -0.000000323 0.000000167 10 7 0.000003653 -0.000000757 0.000001081 11 6 -0.000001626 -0.000000400 -0.000000816 12 6 -0.000002279 -0.000000618 -0.000001315 13 6 -0.000000607 -0.000000900 -0.000000777 14 6 -0.000000636 -0.000000017 -0.000000396 15 6 -0.000000551 0.000000693 0.000000150 16 6 -0.000001218 0.000001441 0.000000271 17 6 -0.000001101 0.000002036 0.000000556 18 6 -0.000000236 0.000002171 0.000000916 19 6 0.000000467 0.000001539 0.000000855 20 6 0.000000176 0.000000597 0.000000429 21 6 -0.000000022 -0.000000127 0.000000078 22 6 -0.000000126 -0.000000170 -0.000000153 23 6 -0.000000572 -0.000000334 -0.000000391 24 6 0.000000466 -0.000000352 -0.000000133 25 6 0.000001064 -0.000000507 0.000000219 26 6 0.000000855 -0.000000597 0.000000019 27 6 0.000001503 -0.000000736 0.000000261 28 6 0.000002401 -0.000000580 0.000000704 29 6 0.000002694 -0.000000460 0.000000769 30 6 0.000002004 -0.000000383 0.000000595 31 6 0.000003154 -0.000000707 0.000000857 32 1 -0.000001615 -0.000000236 -0.000000731 33 1 -0.000002579 -0.000000654 -0.000001341 34 1 -0.000001905 0.000001456 -0.000000035 35 1 -0.000000128 0.000002700 0.000001269 36 1 0.000000720 -0.000000225 0.000000169 37 1 -0.000000904 -0.000000408 -0.000000590 38 1 0.000000131 -0.000000628 -0.000000239 39 1 0.000001329 -0.000000776 0.000000137 40 1 0.000003377 -0.000000438 0.000001106 41 1 0.000002185 -0.000000307 0.000000710 42 1 0.000000033 -0.000001142 -0.000000532 43 1 -0.000000910 -0.000001421 -0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001156 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 0.000000033 Search for a local minimum. Step number 215 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 1.82D-11 DEPred=-1.23D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.64645019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45990 0.54010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 0.00000 3.16939 R3 2.54920 -0.00000 -0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 -0.00000 0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 -0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 -0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 -0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 -0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 -0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 0.00000 2.19014 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92200 0.00000 -0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 -0.00000 0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 -0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 -0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 -0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 0.00000 2.60166 R32 2.04222 -0.00000 -0.00000 0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 -0.00000 0.00000 2.65249 R34 2.03612 -0.00000 -0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 0.00000 2.77332 R36 2.64015 -0.00000 -0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 0.00000 2.64205 R38 2.61227 0.00000 -0.00000 0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 -0.00000 0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 -0.00000 0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 -0.00000 0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 -0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 -0.00000 0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 -0.00000 0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.206195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233346 5.344308 7.762075 2 9 0 -0.192800 7.364499 1.408826 3 9 0 2.988636 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708271 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230419 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129065 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726993 6.045089 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939403 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346199 3.234056 17 6 0 0.555194 8.056943 2.292432 18 6 0 0.538584 9.448505 2.268187 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084679 6.438179 12.147077 27 6 0 0.722396 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744816 9.175772 12.537576 30 6 0 1.106526 8.695419 11.294139 31 6 0 0.175602 8.770774 14.882160 32 1 0 5.055373 8.089317 0.490450 33 1 0 4.634188 5.108355 3.353482 34 1 0 1.258247 6.267563 3.202142 35 1 0 -0.146284 9.934180 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217887 5.374848 12.012010 39 1 0 0.573432 6.221113 14.214736 40 1 0 0.611180 10.235627 12.696368 41 1 0 1.258289 9.376605 10.470356 42 1 0 4.713460 8.545385 5.033827 43 1 0 5.020858 6.851113 5.483618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011207 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331791 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848998 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672465 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786920 7.035961 6.335607 6.300967 26 C 4.663072 10.853574 8.384118 7.272155 7.203748 27 C 6.038597 12.030153 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551534 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753547 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880086 8.761948 7.110181 7.027736 39 H 6.720189 12.879666 10.420688 9.387535 9.294455 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394975 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279876 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678169 19 C 5.528346 4.018034 4.466450 6.153799 12.905081 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438715 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181735 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506576 9.414442 4.059818 5.615680 39 H 13.390378 12.561757 11.559320 5.803116 3.480517 40 H 12.604771 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746369 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872692 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564746 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824911 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989850 6.140868 7.021117 26 C 11.443654 10.009225 8.100957 7.267671 8.221869 27 C 12.702161 11.329640 9.336442 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199109 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495485 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516598 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353963 39 H 13.575318 12.117802 10.211565 9.408160 10.342651 40 H 12.356506 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223990 7.788541 6.641303 24 C 6.545368 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961208 10.000739 10.341796 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771136 9.793505 28 C 10.427601 11.304065 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786424 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666936 38 H 8.996785 10.104602 10.582921 10.075394 8.996779 39 H 11.060538 12.062833 12.374866 11.774168 10.784660 40 H 9.915989 10.629754 10.458096 9.580197 8.822492 41 H 7.515778 8.313500 8.233997 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667110 7.264847 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952690 35 H 6.010988 7.081352 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063598 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948246 10.227484 10.609002 9.791406 8.449729 35 H 11.198950 12.228323 12.148249 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511979 7.226617 43 H 7.750207 9.004282 9.370710 8.570117 7.244696 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357575 5.625497 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289205 6.989743 10.101454 38 H 4.566884 12.443512 9.311941 8.855075 11.466960 39 H 2.665426 14.557954 11.648811 11.033964 13.189413 40 H 2.667060 13.165939 11.391358 10.310410 11.146980 41 H 4.582931 10.755161 8.959048 7.905256 9.018628 42 H 10.845857 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313436 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698172 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494997 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427454638 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075544360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000039 -0.000021 0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3256. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3295 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3256. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3171 986. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000248 -0.000000577 2 9 -0.000001785 0.000002789 0.000000650 3 9 0.000000915 -0.000000034 0.000000338 4 8 -0.000001591 0.000000073 -0.000000586 5 1 -0.000001727 0.000000679 -0.000000348 6 7 -0.000002452 -0.000000385 -0.000001146 7 7 -0.000000900 -0.000000594 -0.000000642 8 7 -0.000001251 -0.000000741 -0.000000846 9 7 0.000000638 -0.000000282 0.000000106 10 7 0.000003673 -0.000000756 0.000001080 11 6 -0.000001648 -0.000000384 -0.000000831 12 6 -0.000002177 -0.000000604 -0.000001135 13 6 -0.000000662 -0.000000908 -0.000000693 14 6 -0.000000700 -0.000000076 -0.000000299 15 6 -0.000000543 0.000000772 0.000000136 16 6 -0.000001258 0.000001436 0.000000198 17 6 -0.000001090 0.000002107 0.000000597 18 6 -0.000000232 0.000002136 0.000000938 19 6 0.000000482 0.000001373 0.000000888 20 6 0.000000303 0.000000774 0.000000479 21 6 0.000000022 -0.000000159 -0.000000067 22 6 -0.000000085 -0.000000211 -0.000000143 23 6 -0.000000559 -0.000000367 -0.000000385 24 6 0.000000388 -0.000000377 -0.000000018 25 6 0.000001086 -0.000000461 0.000000199 26 6 0.000000856 -0.000000596 0.000000053 27 6 0.000001521 -0.000000654 0.000000273 28 6 0.000002425 -0.000000611 0.000000656 29 6 0.000002657 -0.000000496 0.000000824 30 6 0.000001988 -0.000000401 0.000000591 31 6 0.000003127 -0.000000713 0.000000836 32 1 -0.000001610 -0.000000239 -0.000000744 33 1 -0.000002600 -0.000000669 -0.000001339 34 1 -0.000001926 0.000001452 -0.000000048 35 1 -0.000000146 0.000002720 0.000001253 36 1 0.000000722 -0.000000194 0.000000187 37 1 -0.000000913 -0.000000430 -0.000000558 38 1 0.000000160 -0.000000651 -0.000000253 39 1 0.000001343 -0.000000781 0.000000142 40 1 0.000003366 -0.000000443 0.000001100 41 1 0.000002168 -0.000000299 0.000000699 42 1 0.000000031 -0.000001124 -0.000000532 43 1 -0.000000884 -0.000001423 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000008 Search for a local minimum. Step number 216 out of a maximum of 236 All quantities 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= -3.82D-11 DEPred=-1.21D-11 R= 3.17D+00 Trust test= 3.17D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.34439389D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 -0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02626 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08826 0.00000 0.00000 0.00003 0.00003 -3.08823 D80 0.05440 0.00000 0.00000 0.00003 0.00003 0.05443 D81 0.06367 0.00000 0.00000 0.00003 0.00003 0.06370 D82 -3.07686 0.00000 0.00000 0.00003 0.00003 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.630784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233335 5.344307 7.762073 2 9 0 -0.192796 7.364512 1.408818 3 9 0 2.988642 10.101255 4.849802 4 8 0 2.753300 5.899694 5.089459 5 1 0 1.810211 5.708274 5.017221 6 7 0 4.879505 6.223220 1.535624 7 7 0 4.822765 8.231659 2.565764 8 7 0 4.702744 7.230413 3.465415 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129057 9.168655 15.927189 11 6 0 4.929761 7.575332 1.428896 12 6 0 4.726989 6.045083 2.832380 13 6 0 4.435480 7.514589 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056953 2.292427 18 6 0 0.538593 9.448515 2.268183 19 6 0 1.343689 10.156667 3.144540 20 6 0 2.093882 9.443100 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229476 7.105357 7.620682 23 6 0 1.796154 5.502946 9.373470 24 6 0 1.660163 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084709 6.438181 12.147085 27 6 0 0.722429 6.908536 13.395455 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744788 9.175769 12.537571 30 6 0 1.106495 8.695416 11.294132 31 6 0 0.175607 8.770773 14.882163 32 1 0 5.055384 8.089311 0.490454 33 1 0 4.634177 5.108349 3.353484 34 1 0 1.258244 6.267569 3.202137 35 1 0 -0.146270 9.934193 1.579234 36 1 0 2.592005 8.895554 6.618912 37 1 0 1.648496 4.628801 9.985846 38 1 0 1.217942 5.374853 12.012024 39 1 0 0.573489 6.221116 14.214751 40 1 0 0.611129 10.235622 12.696357 41 1 0 1.258235 9.376601 10.470343 42 1 0 4.713461 8.545378 5.033830 43 1 0 5.020851 6.851105 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801021 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669824 7 N 6.484101 5.219801 3.475086 4.011207 4.631695 8 N 5.302512 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630177 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576512 5.108187 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029031 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300968 26 C 4.663071 10.853593 8.384116 7.272155 7.203754 27 C 6.038596 12.030171 9.399860 8.609980 8.533387 28 C 6.743145 12.242466 9.258687 9.102423 9.042739 29 C 6.300893 11.314100 8.061835 8.380999 8.349509 30 C 4.997514 10.058772 6.859172 7.001856 6.986977 31 C 8.165206 13.551543 10.503885 10.525428 10.457911 32 H 8.268945 5.376999 5.227165 5.589711 6.057401 33 H 5.025473 5.672008 5.465882 2.679093 3.332074 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059594 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623823 5.177872 5.087105 38 H 4.369673 10.880115 8.761944 7.110181 7.027746 39 H 6.720189 12.879692 10.420686 9.387536 9.294463 40 H 7.134681 11.674678 8.199942 9.014103 8.994654 41 H 4.954285 9.394958 5.925362 6.578603 6.595289 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715697 3.435967 5.579979 12.900106 17 C 4.757620 4.279878 4.388758 6.621087 13.697110 18 C 5.457351 4.463566 4.867596 6.861517 13.678177 19 C 5.528347 4.018035 4.466450 6.153802 12.905087 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439892 9.438707 3.704820 4.818496 27 C 12.585966 11.655283 10.702906 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119275 3.586219 5.785939 13.125085 35 H 6.247531 5.344452 5.863535 7.794857 14.368373 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186285 8.838222 7.655901 3.329687 7.685670 38 H 11.130217 10.506565 9.414428 4.059817 5.615680 39 H 13.390371 12.561748 11.559309 5.803115 3.480517 40 H 12.604776 11.152697 10.534841 4.841860 3.482035 41 H 10.143305 8.746379 8.095664 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612350 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484912 4.662939 4.679196 3.815961 2.384400 18 C 4.847223 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969159 7.608756 5.669431 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443649 10.009218 8.100947 7.267669 8.221875 27 C 12.702157 11.329634 9.336433 8.525508 9.416482 28 C 12.948792 11.758382 9.598526 8.809875 9.571112 29 C 11.978232 10.947595 8.687382 7.912679 8.567756 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281899 3.495484 3.790415 2.785412 2.174664 35 H 5.599368 6.359575 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516596 5.651035 6.785040 38 H 11.429011 9.850303 8.137403 7.309228 8.353971 39 H 13.575311 12.117793 10.211552 9.408158 10.342659 40 H 12.356512 11.480373 9.142535 8.407970 8.942003 41 H 9.923328 9.026059 6.718910 5.936232 6.510569 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082657 5.489168 4.282132 23 C 6.431179 7.629161 8.223994 7.788544 6.641304 24 C 6.545372 7.634434 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098714 8.430216 7.405386 26 C 8.961220 10.000754 10.341811 9.743717 8.708908 27 C 10.185907 11.163514 11.414967 10.771146 9.793511 28 C 10.427606 11.304071 11.386122 10.646327 9.752007 29 C 9.496605 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075099 8.282956 7.363496 31 C 11.786429 12.615667 12.637388 11.876738 11.035441 32 H 4.728558 4.847661 5.040749 5.009473 4.813616 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287617 8.493304 9.166452 8.800777 7.666938 38 H 8.996802 10.104625 10.582942 10.075407 8.996785 39 H 11.060553 12.062853 12.374886 11.774181 10.784667 40 H 9.915982 10.629745 10.458088 9.580192 8.822491 41 H 7.515767 8.313485 8.233984 7.367713 6.489174 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732663 9.809171 9.939381 11.272770 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600948 6.241743 6.585053 7.952694 35 H 6.010989 7.081354 9.173826 8.918117 9.959521 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524692 5.229448 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575730 10.926282 11.472343 10.771198 9.400292 34 H 8.948258 10.227496 10.609007 9.791404 8.449725 35 H 11.198967 12.228340 12.148257 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258723 9.408738 9.522624 8.511984 7.226624 43 H 7.750192 9.004269 9.370706 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009016 3.572622 0.000000 35 H 13.357584 5.625499 7.020642 4.248600 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828831 37 H 6.580217 10.665106 7.289203 6.989747 10.101459 38 H 4.566884 12.443505 9.311928 8.855093 11.466985 39 H 2.665426 14.557948 11.648801 11.033980 13.189438 40 H 2.667060 13.165946 11.391362 10.310403 11.146969 41 H 4.582931 10.755169 8.959055 7.905245 9.018612 42 H 10.845855 4.578993 3.826620 4.525708 6.122093 43 H 10.746818 5.144518 2.779245 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201674 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313434 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424136 10.335901 8.854398 43 H 3.371640 6.048259 7.698148 9.818785 9.106271 41 42 43 41 H 0.000000 42 H 6.495013 0.000000 43 H 6.738161 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426386905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074476641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000026 0.000015 -0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3074 3052. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1691 218. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001124 -0.000000274 -0.000000542 2 9 -0.000001787 0.000002788 0.000000660 3 9 0.000000987 0.000000031 0.000000397 4 8 -0.000001618 0.000000080 -0.000000585 5 1 -0.000001721 0.000000666 -0.000000357 6 7 -0.000002440 -0.000000394 -0.000001115 7 7 -0.000000935 -0.000000607 -0.000000647 8 7 -0.000001212 -0.000000710 -0.000000798 9 7 0.000000625 -0.000000296 0.000000126 10 7 0.000003667 -0.000000760 0.000001070 11 6 -0.000001640 -0.000000394 -0.000000826 12 6 -0.000002213 -0.000000604 -0.000001205 13 6 -0.000000644 -0.000000910 -0.000000730 14 6 -0.000000679 -0.000000027 -0.000000347 15 6 -0.000000542 0.000000689 0.000000152 16 6 -0.000001230 0.000001442 0.000000239 17 6 -0.000001093 0.000002094 0.000000579 18 6 -0.000000237 0.000002142 0.000000931 19 6 0.000000448 0.000001480 0.000000842 20 6 0.000000231 0.000000665 0.000000444 21 6 0.000000005 -0.000000147 -0.000000018 22 6 -0.000000103 -0.000000203 -0.000000138 23 6 -0.000000562 -0.000000359 -0.000000399 24 6 0.000000417 -0.000000368 -0.000000071 25 6 0.000001078 -0.000000478 0.000000209 26 6 0.000000854 -0.000000602 0.000000036 27 6 0.000001510 -0.000000697 0.000000265 28 6 0.000002415 -0.000000603 0.000000680 29 6 0.000002679 -0.000000473 0.000000794 30 6 0.000002002 -0.000000391 0.000000583 31 6 0.000003131 -0.000000700 0.000000873 32 1 -0.000001612 -0.000000237 -0.000000740 33 1 -0.000002590 -0.000000664 -0.000001339 34 1 -0.000001919 0.000001461 -0.000000044 35 1 -0.000000134 0.000002708 0.000001266 36 1 0.000000721 -0.000000208 0.000000182 37 1 -0.000000907 -0.000000419 -0.000000571 38 1 0.000000145 -0.000000642 -0.000000250 39 1 0.000001333 -0.000000781 0.000000140 40 1 0.000003374 -0.000000436 0.000001104 41 1 0.000002178 -0.000000304 0.000000707 42 1 0.000000032 -0.000001132 -0.000000531 43 1 -0.000000892 -0.000001423 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000015 Search for a local minimum. Step number 217 out of a maximum of 236 All quantities 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= 1.82D-11 DEPred=-1.63D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.09870157D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 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1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 -0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00005 -0.00005 -3.08828 D80 0.05443 -0.00000 0.00000 -0.00005 -0.00005 0.05438 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.768171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233355 5.344308 7.762076 2 9 0 -0.192804 7.364490 1.408832 3 9 0 2.988632 10.101257 4.849799 4 8 0 2.753316 5.899695 5.089462 5 1 0 1.810228 5.708268 5.017226 6 7 0 4.879505 6.223230 1.535619 7 7 0 4.822754 8.231670 2.565757 8 7 0 4.702746 7.230424 3.465410 9 7 0 1.899197 7.717134 8.766762 10 7 0 -0.129072 9.168658 15.927183 11 6 0 4.929750 7.575342 1.428890 12 6 0 4.726997 6.045093 2.832376 13 6 0 4.435486 7.514599 4.850573 14 6 0 2.939407 7.292770 5.172215 15 6 0 2.056324 8.057330 4.144993 16 6 0 1.276532 7.346194 3.234060 17 6 0 0.555191 8.056936 2.292437 18 6 0 0.538577 9.448498 2.268191 19 6 0 1.343672 10.156657 3.144543 20 6 0 2.093872 9.443095 4.035544 21 6 0 2.584514 7.821475 6.499730 22 6 0 2.229487 7.105357 7.620684 23 6 0 1.796169 5.502946 9.373473 24 6 0 1.660170 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084657 6.438177 12.147072 27 6 0 0.722373 6.908533 13.395440 28 6 0 0.550622 8.280953 13.594275 29 6 0 0.744835 9.175774 12.537580 30 6 0 1.106547 8.695421 11.294143 31 6 0 0.175597 8.770775 14.882158 32 1 0 5.055364 8.089321 0.490446 33 1 0 4.634196 5.108359 3.353481 34 1 0 1.258250 6.267558 3.202146 35 1 0 -0.146292 9.934171 1.579244 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648518 4.628800 9.985848 38 1 0 1.217848 5.374845 12.012001 39 1 0 0.573391 6.221110 14.214726 40 1 0 0.611215 10.235631 12.696375 41 1 0 1.258327 9.376608 10.470364 42 1 0 4.713461 8.545390 5.033824 43 1 0 5.020863 6.851119 5.483615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094441 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440430 4.153933 4.669822 7 N 6.484102 5.219798 3.475083 4.011206 4.631691 8 N 5.302515 5.311676 3.618895 2.865076 3.618252 9 N 2.598337 7.657673 4.713121 4.189885 4.254700 10 N 9.320712 14.630160 11.545486 11.681201 11.608718 11 C 7.235835 5.126930 4.674484 4.576511 5.108183 12 C 5.568778 5.288830 4.852254 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524945 3.609041 2.354482 2.456260 2.517825 16 C 5.042419 2.343233 3.623847 2.777727 2.479378 17 C 6.331788 1.348976 4.079336 4.160384 3.809965 18 C 7.063953 2.369917 3.618503 5.045656 4.812858 19 C 6.728436 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417652 6.559730 4.407526 4.361106 24 C 2.557299 8.559283 6.029032 4.879373 4.869718 25 C 3.983313 9.786914 7.035961 6.335607 6.300966 26 C 4.663072 10.853559 8.384120 7.272155 7.203744 27 C 6.038597 12.030138 9.399862 8.609980 8.533378 28 C 6.743146 12.242451 9.258686 9.102422 9.042737 29 C 6.300894 11.314104 8.061831 8.380999 8.349514 30 C 4.997515 10.058781 6.859169 7.001857 6.986983 31 C 8.165207 13.551526 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227162 5.589708 6.057397 33 H 5.025477 5.672012 5.465883 2.679096 3.332076 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059589 2.575745 4.533453 6.083285 5.788432 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189106 7.623824 5.177871 5.087103 38 H 4.369674 10.880066 8.761951 7.110181 7.027728 39 H 6.720190 12.879646 10.420690 9.387535 9.294449 40 H 7.134682 11.674696 8.199935 9.014104 8.994664 41 H 4.954286 9.394986 5.925355 6.578603 6.595304 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902828 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670151 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636936 12.034575 16 C 4.138498 3.715695 3.435967 5.579973 12.900095 17 C 4.757620 4.279875 4.388759 6.621080 13.697096 18 C 5.457350 4.463562 4.867596 6.861511 13.678162 19 C 5.528346 4.018032 4.466450 6.153798 12.905076 20 C 4.937298 3.327855 3.468024 5.039966 12.100738 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453267 7.934176 6.807170 2.298117 7.752104 24 C 8.844085 7.969742 6.992068 1.332971 6.837549 25 C 10.264088 9.270738 8.353273 2.431061 5.370234 26 C 11.271646 10.439903 9.438721 3.704821 4.818496 27 C 12.585975 11.655293 10.702919 4.843905 3.498978 28 C 12.976311 11.827162 10.997166 5.043950 2.586979 29 C 12.118423 10.814713 10.087304 4.204671 3.500453 30 C 10.750616 9.497894 8.738874 2.823650 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986573 4.119273 3.586220 5.785934 13.125075 35 H 6.247530 5.344449 5.863535 7.794850 14.368356 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685674 38 H 11.130232 10.506585 9.414452 4.059819 5.615680 39 H 13.390384 12.561764 11.559328 5.803116 3.480517 40 H 12.604767 11.152683 10.534828 4.841858 3.482036 41 H 10.143294 8.746361 8.095648 2.463094 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000113 3.234047 2.078033 4.612356 11.872696 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426262 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788091 7.188158 5.609756 4.707550 5.824909 24 C 8.969161 7.608759 5.669436 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443658 10.009231 8.100965 7.267672 8.221865 27 C 12.702165 11.329645 9.336449 8.525510 9.416472 28 C 12.948793 11.758386 9.598531 8.809875 9.571107 29 C 11.978226 10.947591 8.687375 7.912677 8.567756 30 C 10.639299 9.577755 7.348182 6.542539 7.240137 31 C 14.318570 13.165934 10.970749 10.203241 10.923958 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281897 3.495486 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915496 6.516600 5.651035 6.785036 38 H 11.429027 9.850323 8.137432 7.309232 8.353957 39 H 13.575323 12.117809 10.211574 9.408161 10.342645 40 H 12.356501 11.480363 9.142520 8.407966 8.942006 41 H 9.923315 9.026047 6.718889 5.936228 6.510577 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272007 2.990417 22 C 4.495397 5.665597 6.082653 5.489165 4.282130 23 C 6.431172 7.629152 8.223986 7.788539 6.641301 24 C 6.545364 7.634425 7.998955 7.393605 6.290130 25 C 7.850298 8.852049 9.098704 8.430209 7.405382 26 C 8.961199 10.000727 10.341785 9.743700 8.708899 27 C 10.185887 11.163488 11.414941 10.771129 9.793501 28 C 10.427597 11.304059 11.386110 10.646318 9.752001 29 C 9.496607 10.307799 10.275081 9.463080 8.612548 30 C 8.173998 9.041149 9.075105 8.282960 7.363497 31 C 11.786419 12.615654 12.637374 11.876728 11.035435 32 H 4.728554 4.847656 5.040744 5.009468 4.813612 33 H 4.036840 5.143754 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287609 8.493295 9.166444 8.800772 7.666935 38 H 8.996772 10.104586 10.582906 10.075384 8.996774 39 H 11.060526 12.062817 12.374851 11.774158 10.784655 40 H 9.915992 10.629759 10.458102 9.580200 8.822493 41 H 7.515784 8.313509 8.234006 7.367728 6.489181 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157355 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211264 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289579 6.667113 7.264850 8.713827 34 H 3.879135 4.600944 6.241735 6.585046 7.952686 35 H 6.010987 7.081350 9.173817 8.918108 9.959509 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183762 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049761 5.868277 7.063601 43 H 2.812450 3.524696 5.229456 5.430414 6.752145 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424561 13.664112 13.857841 12.841124 11.518697 33 H 9.575744 10.926295 11.472349 10.771196 9.400289 34 H 8.948236 10.227475 10.608998 9.791406 8.449730 35 H 11.198937 12.228310 12.148242 11.020635 9.873367 36 H 6.234690 7.305144 7.293880 6.206545 4.909627 37 H 2.874486 4.204788 5.250175 5.291782 4.306132 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258744 9.408757 9.522630 8.511975 7.226613 43 H 7.750218 9.004293 9.370714 8.570114 7.244692 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994203 5.009013 3.572626 0.000000 35 H 13.357568 5.625493 7.020644 4.248599 0.000000 36 H 8.610217 6.654039 5.401521 4.512158 5.828830 37 H 6.580220 10.665105 7.289207 6.989739 10.101450 38 H 4.566884 12.443518 9.311950 8.855061 11.466942 39 H 2.665426 14.557958 11.648819 11.033952 13.189396 40 H 2.667060 13.165934 11.391355 10.310414 11.146986 41 H 4.582931 10.755155 8.959044 7.905263 9.018639 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746827 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585524 2.201671 0.000000 39 H 8.302039 4.644863 2.446116 0.000000 40 H 6.531072 6.313438 4.946070 4.292225 0.000000 41 H 4.104120 4.788390 4.288635 4.944345 2.472205 42 H 2.671270 7.018269 8.424169 10.335928 8.854379 43 H 3.371640 6.048265 7.698190 9.818819 9.106252 41 42 43 41 H 0.000000 42 H 6.494986 0.000000 43 H 6.738133 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428592669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076682370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000045 -0.000025 0.000014 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3371 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001153 -0.000000206 -0.000000584 2 9 -0.000001780 0.000002786 0.000000635 3 9 0.000000895 -0.000000055 0.000000333 4 8 -0.000001538 0.000000069 -0.000000582 5 1 -0.000001751 0.000000688 -0.000000336 6 7 -0.000002476 -0.000000358 -0.000001186 7 7 -0.000000847 -0.000000583 -0.000000623 8 7 -0.000001316 -0.000000786 -0.000000930 9 7 0.000000649 -0.000000264 0.000000080 10 7 0.000003689 -0.000000764 0.000001053 11 6 -0.000001661 -0.000000381 -0.000000839 12 6 -0.000002110 -0.000000591 -0.000001031 13 6 -0.000000695 -0.000000913 -0.000000650 14 6 -0.000000745 -0.000000084 -0.000000246 15 6 -0.000000523 0.000000750 0.000000147 16 6 -0.000001271 0.000001435 0.000000165 17 6 -0.000001085 0.000002158 0.000000620 18 6 -0.000000238 0.000002099 0.000000946 19 6 0.000000458 0.000001348 0.000000870 20 6 0.000000353 0.000000820 0.000000487 21 6 0.000000048 -0.000000183 -0.000000164 22 6 -0.000000063 -0.000000240 -0.000000122 23 6 -0.000000540 -0.000000389 -0.000000396 24 6 0.000000348 -0.000000386 0.000000032 25 6 0.000001095 -0.000000433 0.000000189 26 6 0.000000852 -0.000000599 0.000000057 27 6 0.000001529 -0.000000650 0.000000266 28 6 0.000002447 -0.000000644 0.000000607 29 6 0.000002651 -0.000000489 0.000000822 30 6 0.000001994 -0.000000424 0.000000574 31 6 0.000003085 -0.000000680 0.000000921 32 1 -0.000001607 -0.000000240 -0.000000752 33 1 -0.000002611 -0.000000680 -0.000001337 34 1 -0.000001940 0.000001457 -0.000000056 35 1 -0.000000151 0.000002729 0.000001251 36 1 0.000000723 -0.000000175 0.000000200 37 1 -0.000000918 -0.000000432 -0.000000546 38 1 0.000000169 -0.000000657 -0.000000259 39 1 0.000001342 -0.000000785 0.000000152 40 1 0.000003364 -0.000000435 0.000001105 41 1 0.000002164 -0.000000296 0.000000700 42 1 0.000000030 -0.000001114 -0.000000531 43 1 -0.000000867 -0.000001426 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000019 Search for a local minimum. Step number 218 out of a maximum of 236 All quantities 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= -1.86D-11 DEPred=-4.77D-12 R= 3.91D+00 Trust test= 3.91D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.07064759D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 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1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00005 0.00005 -3.08823 D80 0.05438 0.00000 0.00000 0.00005 0.00005 0.05443 D81 0.06365 0.00000 0.00000 0.00005 0.00005 0.06370 D82 -3.07688 0.00000 0.00000 0.00005 0.00005 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.913366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233335 5.344307 7.762073 2 9 0 -0.192796 7.364512 1.408817 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753299 5.899694 5.089459 5 1 0 1.810210 5.708274 5.017221 6 7 0 4.879506 6.223220 1.535624 7 7 0 4.822766 8.231659 2.565765 8 7 0 4.702744 7.230413 3.465416 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129056 9.168655 15.927189 11 6 0 4.929762 7.575332 1.428897 12 6 0 4.726989 6.045083 2.832380 13 6 0 4.435480 7.514589 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056953 2.292427 18 6 0 0.538593 9.448515 2.268183 19 6 0 1.343688 10.156667 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584506 7.821474 6.499728 22 6 0 2.229476 7.105357 7.620682 23 6 0 1.796154 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084709 6.438181 12.147085 27 6 0 0.722429 6.908536 13.395455 28 6 0 0.550628 8.280952 13.594278 29 6 0 0.744788 9.175769 12.537571 30 6 0 1.106495 8.695417 11.294132 31 6 0 0.175608 8.770773 14.882163 32 1 0 5.055385 8.089311 0.490454 33 1 0 4.634177 5.108349 3.353484 34 1 0 1.258244 6.267569 3.202136 35 1 0 -0.146271 9.934193 1.579234 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648496 4.628801 9.985846 38 1 0 1.217943 5.374853 12.012023 39 1 0 0.573490 6.221116 14.214751 40 1 0 0.611129 10.235622 12.696357 41 1 0 1.258234 9.376601 10.470343 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020851 6.851105 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219801 3.475087 4.011208 4.631695 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657682 4.713120 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576513 5.108188 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417663 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029031 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300968 26 C 4.663071 10.853594 8.384116 7.272155 7.203754 27 C 6.038596 12.030172 9.399860 8.609980 8.533388 28 C 6.743145 12.242467 9.258687 9.102423 9.042739 29 C 6.300893 11.314100 8.061835 8.380999 8.349509 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551543 10.503885 10.525428 10.457911 32 H 8.268945 5.377000 5.227166 5.589711 6.057402 33 H 5.025473 5.672007 5.465882 2.679093 3.332075 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189118 7.623823 5.177872 5.087105 38 H 4.369672 10.880115 8.761944 7.110181 7.027746 39 H 6.720189 12.879693 10.420686 9.387536 9.294463 40 H 7.134681 11.674679 8.199942 9.014103 8.994654 41 H 4.954285 9.394958 5.925362 6.578603 6.595290 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715698 3.435967 5.579979 12.900106 17 C 4.757621 4.279878 4.388758 6.621087 13.697110 18 C 5.457352 4.463566 4.867596 6.861517 13.678177 19 C 5.528347 4.018036 4.466451 6.153802 12.905087 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439891 9.438707 3.704820 4.818496 27 C 12.585966 11.655283 10.702906 4.843904 3.498978 28 C 12.976309 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119276 3.586219 5.785940 13.125086 35 H 6.247531 5.344453 5.863536 7.794857 14.368373 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130217 10.506565 9.414428 4.059817 5.615680 39 H 13.390371 12.561748 11.559309 5.803115 3.480517 40 H 12.604776 11.152697 10.534841 4.841860 3.482035 41 H 10.143305 8.746379 8.095664 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937492 43 H 4.000113 3.234046 2.078033 4.612350 11.872687 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969160 7.608756 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989847 6.140868 7.021120 26 C 11.443649 10.009218 8.100947 7.267669 8.221875 27 C 12.702157 11.329634 9.336433 8.525508 9.416483 28 C 12.948792 11.758382 9.598526 8.809875 9.571113 29 C 11.978232 10.947595 8.687381 7.912679 8.567757 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970743 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516596 5.651035 6.785041 38 H 11.429011 9.850303 8.137403 7.309227 8.353971 39 H 13.575311 12.117793 10.211551 9.408158 10.342659 40 H 12.356512 11.480373 9.142535 8.407970 8.942003 41 H 9.923328 9.026059 6.718910 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082657 5.489168 4.282132 23 C 6.431180 7.629161 8.223994 7.788544 6.641304 24 C 6.545372 7.634435 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098714 8.430216 7.405386 26 C 8.961220 10.000754 10.341811 9.743717 8.708908 27 C 10.185907 11.163515 11.414967 10.771146 9.793511 28 C 10.427607 11.304072 11.386122 10.646327 9.752007 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786430 12.615668 12.637388 11.876738 11.035441 32 H 4.728559 4.847662 5.040751 5.009474 4.813616 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287617 8.493304 9.166452 8.800777 7.666938 38 H 8.996802 10.104625 10.582942 10.075407 8.996785 39 H 11.060554 12.062854 12.374886 11.774181 10.784667 40 H 9.915983 10.629746 10.458088 9.580192 8.822491 41 H 7.515767 8.313486 8.233984 7.367713 6.489174 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667107 7.264845 8.713821 34 H 3.879137 4.600949 6.241743 6.585054 7.952695 35 H 6.010988 7.081354 9.173825 8.918117 9.959521 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524692 5.229448 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575730 10.926282 11.472343 10.771198 9.400292 34 H 8.948258 10.227497 10.609008 9.791404 8.449726 35 H 11.198967 12.228341 12.148257 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258723 9.408738 9.522624 8.511984 7.226623 43 H 7.750191 9.004268 9.370705 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994213 5.009017 3.572622 0.000000 35 H 13.357584 5.625500 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828830 37 H 6.580216 10.665106 7.289203 6.989748 10.101459 38 H 4.566885 12.443505 9.311928 8.855094 11.466985 39 H 2.665426 14.557948 11.648801 11.033981 13.189438 40 H 2.667060 13.165946 11.391362 10.310404 11.146970 41 H 4.582931 10.755169 8.959055 7.905246 9.018612 42 H 10.845854 4.578993 3.826620 4.525709 6.122093 43 H 10.746818 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313433 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424135 10.335901 8.854398 43 H 3.371640 6.048259 7.698147 9.818785 9.106271 41 42 43 41 H 0.000000 42 H 6.495013 0.000000 43 H 6.738161 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426117840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074207583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000045 0.000025 -0.000014 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 762 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2357 1501. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001116 -0.000000293 -0.000000543 2 9 -0.000001788 0.000002789 0.000000666 3 9 0.000000995 0.000000039 0.000000399 4 8 -0.000001644 0.000000080 -0.000000589 5 1 -0.000001711 0.000000663 -0.000000362 6 7 -0.000002429 -0.000000406 -0.000001096 7 7 -0.000000957 -0.000000609 -0.000000654 8 7 -0.000001189 -0.000000693 -0.000000763 9 7 0.000000619 -0.000000307 0.000000142 10 7 0.000003660 -0.000000757 0.000001078 11 6 -0.000001634 -0.000000396 -0.000000823 12 6 -0.000002240 -0.000000611 -0.000001250 13 6 -0.000000627 -0.000000903 -0.000000748 14 6 -0.000000662 -0.000000031 -0.000000360 15 6 -0.000000546 0.000000707 0.000000149 16 6 -0.000001227 0.000001440 0.000000249 17 6 -0.000001097 0.000002065 0.000000570 18 6 -0.000000237 0.000002157 0.000000924 19 6 0.000000465 0.000001494 0.000000857 20 6 0.000000212 0.000000644 0.000000441 21 6 -0.000000005 -0.000000141 0.000000022 22 6 -0.000000112 -0.000000185 -0.000000147 23 6 -0.000000565 -0.000000350 -0.000000393 24 6 0.000000437 -0.000000360 -0.000000095 25 6 0.000001072 -0.000000489 0.000000212 26 6 0.000000853 -0.000000599 0.000000033 27 6 0.000001506 -0.000000705 0.000000265 28 6 0.000002410 -0.000000592 0.000000689 29 6 0.000002682 -0.000000473 0.000000791 30 6 0.000002001 -0.000000388 0.000000592 31 6 0.000003145 -0.000000709 0.000000849 32 1 -0.000001613 -0.000000237 -0.000000736 33 1 -0.000002587 -0.000000659 -0.000001340 34 1 -0.000001913 0.000001457 -0.000000041 35 1 -0.000000133 0.000002706 0.000001265 36 1 0.000000721 -0.000000215 0.000000176 37 1 -0.000000907 -0.000000415 -0.000000579 38 1 0.000000140 -0.000000636 -0.000000244 39 1 0.000001332 -0.000000778 0.000000138 40 1 0.000003375 -0.000000439 0.000001105 41 1 0.000002181 -0.000000305 0.000000707 42 1 0.000000032 -0.000001136 -0.000000531 43 1 -0.000000900 -0.000001422 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003660 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000021 Search for a local minimum. Step number 219 out of a maximum of 236 All quantities 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= 2.59D-11 DEPred=-4.91D-12 R=-5.28D+00 Trust test=-5.28D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-7.20079927D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00006 -0.00006 -3.08829 D80 0.05443 -0.00000 0.00000 -0.00006 -0.00006 0.05437 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000038 0.000004 NO Predicted change in Energy=-7.751085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233360 5.344308 7.762077 2 9 0 -0.192806 7.364484 1.408836 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753320 5.899695 5.089463 5 1 0 1.810232 5.708267 5.017227 6 7 0 4.879505 6.223232 1.535618 7 7 0 4.822751 8.231673 2.565755 8 7 0 4.702747 7.230427 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129076 9.168659 15.927181 11 6 0 4.929747 7.575344 1.428888 12 6 0 4.726999 6.045096 2.832375 13 6 0 4.435487 7.514602 4.850572 14 6 0 2.939409 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144994 16 6 0 1.276532 7.346191 3.234062 17 6 0 0.555189 8.056932 2.292439 18 6 0 0.538573 9.448494 2.268193 19 6 0 1.343667 10.156654 3.144544 20 6 0 2.093870 9.443094 4.035545 21 6 0 2.584516 7.821475 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796173 5.502946 9.373473 24 6 0 1.660172 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084644 6.438176 12.147068 27 6 0 0.722358 6.908532 13.395436 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744848 9.175776 12.537583 30 6 0 1.106560 8.695422 11.294146 31 6 0 0.175594 8.770776 14.882156 32 1 0 5.055359 8.089324 0.490444 33 1 0 4.634201 5.108361 3.353481 34 1 0 1.258252 6.267555 3.202149 35 1 0 -0.146298 9.934165 1.579247 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648524 4.628800 9.985849 38 1 0 1.217824 5.374843 12.011995 39 1 0 0.573365 6.221109 14.214719 40 1 0 0.611238 10.235633 12.696380 41 1 0 1.258351 9.376610 10.470370 42 1 0 4.713461 8.545394 5.033823 43 1 0 5.020865 6.851123 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631691 8 N 5.302515 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630156 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246929 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417649 6.559730 4.407526 4.361105 24 C 2.557299 8.559280 6.029032 4.879372 4.869717 25 C 3.983313 9.786911 7.035961 6.335607 6.300965 26 C 4.663072 10.853551 8.384120 7.272154 7.203741 27 C 6.038597 12.030130 9.399863 8.609980 8.533375 28 C 6.743146 12.242447 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061830 8.380999 8.349516 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551522 10.503884 10.525427 10.457908 32 H 8.268944 5.376994 5.227161 5.589708 6.057396 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189103 7.623824 5.177871 5.087102 38 H 4.369674 10.880053 8.761953 7.110181 7.027724 39 H 6.720190 12.879634 10.420691 9.387535 9.294445 40 H 7.134682 11.674701 8.199933 9.014104 8.994667 41 H 4.954286 9.394994 5.925353 6.578604 6.595307 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715694 3.435967 5.579972 12.900093 17 C 4.757620 4.279874 4.388759 6.621078 13.697092 18 C 5.457350 4.463561 4.867596 6.861510 13.678159 19 C 5.528345 4.018031 4.466450 6.153796 12.905073 20 C 4.937298 3.327854 3.468024 5.039966 12.100736 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439906 9.438725 3.704821 4.818496 27 C 12.585977 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497891 8.738872 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119273 3.586220 5.785932 13.125072 35 H 6.247530 5.344448 5.863535 7.794849 14.368351 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685675 38 H 11.130237 10.506590 9.414458 4.059820 5.615679 39 H 13.390387 12.561768 11.559333 5.803117 3.480517 40 H 12.604765 11.152679 10.534825 4.841857 3.482036 41 H 10.143291 8.746357 8.095643 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937499 43 H 4.000112 3.234048 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009234 8.100969 7.267672 8.221862 27 C 12.702167 11.329648 9.336453 8.525510 9.416469 28 C 12.948794 11.758387 9.598532 8.809875 9.571105 29 C 11.978224 10.947590 8.687373 7.912676 8.567756 30 C 10.639297 9.577754 7.348179 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429031 9.850329 8.137439 7.309233 8.353953 39 H 13.575327 12.117814 10.211580 9.408161 10.342642 40 H 12.356498 11.480361 9.142516 8.407966 8.942007 41 H 9.923311 9.026044 6.718884 5.936227 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973830 4.272006 2.990416 22 C 4.495396 5.665596 6.082652 5.489165 4.282130 23 C 6.431170 7.629150 8.223984 7.788538 6.641301 24 C 6.545362 7.634423 7.998953 7.393603 6.290129 25 C 7.850296 8.852047 9.098701 8.430207 7.405381 26 C 8.961194 10.000720 10.341779 9.743696 8.708897 27 C 10.185882 11.163481 11.414935 10.771124 9.793499 28 C 10.427594 11.304056 11.386106 10.646316 9.752000 29 C 9.496608 10.307800 10.275081 9.463080 8.612547 30 C 8.174000 9.041151 9.075107 8.282960 7.363497 31 C 11.786416 12.615651 12.637370 11.876725 11.035433 32 H 4.728554 4.847656 5.040743 5.009466 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493293 9.166442 8.800771 7.666934 38 H 8.996765 10.104576 10.582897 10.075378 8.996771 39 H 11.060519 12.062808 12.374842 11.774152 10.784652 40 H 9.915995 10.629763 10.458105 9.580202 8.822493 41 H 7.515789 8.313515 8.234012 7.367732 6.489182 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241733 6.585044 7.952683 35 H 6.010987 7.081348 9.173814 8.918105 9.959506 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049762 5.868278 7.063603 43 H 2.812450 3.524697 5.229458 5.430416 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518695 33 H 9.575748 10.926299 11.472350 10.771196 9.400288 34 H 8.948231 10.227470 10.608996 9.791407 8.449732 35 H 11.198929 12.228302 12.148238 11.020636 9.873369 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204789 5.250176 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258749 9.408762 9.522631 8.511973 7.226610 43 H 7.750225 9.004299 9.370717 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994200 5.009012 3.572627 0.000000 35 H 13.357563 5.625492 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512157 5.828830 37 H 6.580221 10.665105 7.289208 6.989737 10.101448 38 H 4.566884 12.443521 9.311956 8.855053 11.466930 39 H 2.665426 14.557961 11.648824 11.033945 13.189385 40 H 2.667060 13.165931 11.391353 10.310417 11.146991 41 H 4.582931 10.755152 8.959041 7.905268 9.018646 42 H 10.845861 4.578994 3.826620 4.525710 6.122094 43 H 10.746829 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788392 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424177 10.335935 8.854373 43 H 3.371640 6.048267 7.698201 9.818828 9.106247 41 42 43 41 H 0.000000 42 H 6.494979 0.000000 43 H 6.738126 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429146453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077236146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000057 -0.000031 0.000017 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1894 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2426 2203. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001158 -0.000000195 -0.000000586 2 9 -0.000001779 0.000002786 0.000000631 3 9 0.000000878 -0.000000071 0.000000320 4 8 -0.000001522 0.000000070 -0.000000579 5 1 -0.000001755 0.000000692 -0.000000332 6 7 -0.000002483 -0.000000351 -0.000001200 7 7 -0.000000831 -0.000000581 -0.000000621 8 7 -0.000001333 -0.000000799 -0.000000951 9 7 0.000000655 -0.000000261 0.000000070 10 7 0.000003694 -0.000000765 0.000001050 11 6 -0.000001665 -0.000000379 -0.000000842 12 6 -0.000002092 -0.000000588 -0.000001002 13 6 -0.000000705 -0.000000915 -0.000000635 14 6 -0.000000756 -0.000000094 -0.000000231 15 6 -0.000000523 0.000000761 0.000000144 16 6 -0.000001276 0.000001434 0.000000154 17 6 -0.000001083 0.000002172 0.000000625 18 6 -0.000000240 0.000002089 0.000000949 19 6 0.000000458 0.000001331 0.000000872 20 6 0.000000376 0.000000845 0.000000498 21 6 0.000000055 -0.000000191 -0.000000186 22 6 -0.000000056 -0.000000244 -0.000000120 23 6 -0.000000540 -0.000000393 -0.000000397 24 6 0.000000333 -0.000000389 0.000000050 25 6 0.000001100 -0.000000427 0.000000187 26 6 0.000000854 -0.000000597 0.000000057 27 6 0.000001534 -0.000000646 0.000000267 28 6 0.000002452 -0.000000651 0.000000595 29 6 0.000002646 -0.000000488 0.000000824 30 6 0.000001992 -0.000000429 0.000000570 31 6 0.000003075 -0.000000674 0.000000934 32 1 -0.000001606 -0.000000240 -0.000000754 33 1 -0.000002615 -0.000000683 -0.000001336 34 1 -0.000001944 0.000001457 -0.000000059 35 1 -0.000000153 0.000002733 0.000001249 36 1 0.000000724 -0.000000170 0.000000202 37 1 -0.000000919 -0.000000435 -0.000000541 38 1 0.000000174 -0.000000661 -0.000000262 39 1 0.000001344 -0.000000785 0.000000155 40 1 0.000003362 -0.000000434 0.000001105 41 1 0.000002160 -0.000000295 0.000000699 42 1 0.000000030 -0.000001111 -0.000000531 43 1 -0.000000862 -0.000001426 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000025 Search for a local minimum. Step number 220 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -1.41D-11 DEPred=-7.75D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-9.72447659D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 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1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10583 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D79 -3.08829 0.00000 0.00000 0.00007 0.00007 -3.08822 D80 0.05437 0.00000 0.00000 0.00007 0.00007 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06371 D82 -3.07689 0.00000 0.00000 0.00007 0.00007 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13496 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.000220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233331 5.344307 7.762072 2 9 0 -0.192794 7.364516 1.408815 3 9 0 2.988643 10.101255 4.849803 4 8 0 2.753297 5.899694 5.089459 5 1 0 1.810207 5.708274 5.017220 6 7 0 4.879506 6.223219 1.535625 7 7 0 4.822768 8.231658 2.565766 8 7 0 4.702744 7.230411 3.465417 9 7 0 1.899190 7.717134 8.766761 10 7 0 -0.129053 9.168655 15.927190 11 6 0 4.929764 7.575330 1.428898 12 6 0 4.726988 6.045082 2.832381 13 6 0 4.435479 7.514587 4.850578 14 6 0 2.939397 7.292767 5.172214 15 6 0 2.056325 8.057336 4.144988 16 6 0 1.276532 7.346207 3.234050 17 6 0 0.555200 8.056956 2.292425 18 6 0 0.538596 9.448518 2.268182 19 6 0 1.343691 10.156669 3.144539 20 6 0 2.093883 9.443101 4.035543 21 6 0 2.584505 7.821474 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796151 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323971 11.084327 26 6 0 1.084718 6.438182 12.147087 27 6 0 0.722439 6.908536 13.395458 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744780 9.175768 12.537569 30 6 0 1.106487 8.695416 11.294130 31 6 0 0.175610 8.770772 14.882164 32 1 0 5.055390 8.089310 0.490456 33 1 0 4.634174 5.108347 3.353484 34 1 0 1.258243 6.267571 3.202134 35 1 0 -0.146267 9.934196 1.579233 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648492 4.628801 9.985845 38 1 0 1.217958 5.374854 12.012027 39 1 0 0.573507 6.221117 14.214755 40 1 0 0.611115 10.235621 12.696354 41 1 0 1.258219 9.376600 10.470340 42 1 0 4.713460 8.545376 5.033832 43 1 0 5.020849 6.851102 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094449 0.000000 3 F 5.628530 5.426940 0.000000 4 O 2.778791 4.936831 4.214965 0.000000 5 H 2.801021 4.446993 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657683 4.713120 4.189885 4.254702 10 N 9.320711 14.630182 11.545488 11.681202 11.608721 11 C 7.235835 5.126934 4.674488 4.576513 5.108188 12 C 5.568775 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524948 3.609042 2.354482 2.456260 2.517827 16 C 5.042425 2.343233 3.623847 2.777728 2.479381 17 C 6.331795 1.348976 4.079336 4.160385 3.809968 18 C 7.063958 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843058 2.389684 2.694991 22 C 1.766720 6.672469 4.150845 2.852210 2.984231 23 C 1.677169 8.417665 6.559729 4.407526 4.361109 24 C 2.557299 8.559296 6.029031 4.879373 4.869720 25 C 3.983313 9.786930 7.035960 6.335607 6.300969 26 C 4.663071 10.853600 8.384115 7.272155 7.203756 27 C 6.038596 12.030178 9.399859 8.609981 8.533389 28 C 6.743145 12.242470 9.258687 9.102423 9.042740 29 C 6.300893 11.314100 8.061836 8.380999 8.349509 30 C 4.997514 10.058772 6.859173 7.001856 6.986976 31 C 8.165206 13.551547 10.503885 10.525428 10.457911 32 H 8.268945 5.377001 5.227166 5.589712 6.057403 33 H 5.025472 5.672007 5.465882 2.679093 3.332074 34 H 4.753551 2.554367 4.517325 2.435675 1.977881 35 H 8.059595 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189120 7.623823 5.177872 5.087106 38 H 4.369672 10.880124 8.761943 7.110181 7.027749 39 H 6.720189 12.879701 10.420685 9.387536 9.294465 40 H 7.134681 11.674676 8.199943 9.014103 8.994653 41 H 4.954285 9.394954 5.925363 6.578603 6.595287 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520258 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093892 14 C 4.258255 3.349951 2.454880 3.766018 11.340365 15 C 4.259474 3.190226 2.854673 4.636940 12.034583 16 C 4.138499 3.715698 3.435966 5.579980 12.900109 17 C 4.757621 4.279879 4.388758 6.621088 13.697113 18 C 5.457352 4.463567 4.867597 6.861518 13.678180 19 C 5.528347 4.018037 4.466451 6.153802 12.905089 20 C 4.937300 3.327860 3.468025 5.039969 12.100746 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453265 7.934173 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270735 8.353268 2.431061 5.370234 26 C 11.271635 10.439889 9.438704 3.704820 4.818496 27 C 12.585965 11.655281 10.702904 4.843904 3.498978 28 C 12.976308 11.827159 10.997161 5.043951 2.586979 29 C 12.118428 10.814721 10.087311 4.204673 3.500453 30 C 10.750622 9.497903 8.738882 2.823652 4.818274 31 C 14.378692 13.174990 12.377793 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602232 14.045374 34 H 3.986573 4.119276 3.586219 5.785941 13.125088 35 H 6.247532 5.344454 5.863536 7.794859 14.368377 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838222 7.655901 3.329687 7.685670 38 H 11.130214 10.506561 9.414424 4.059816 5.615681 39 H 13.390369 12.561745 11.559306 5.803115 3.480518 40 H 12.604777 11.152699 10.534843 4.841861 3.482035 41 H 10.143307 8.746382 8.095667 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937490 43 H 4.000113 3.234046 2.078033 4.612349 11.872685 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081321 3.709435 3.552529 2.554301 1.394127 17 C 4.484914 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771310 5.503597 3.564744 2.556191 3.607865 23 C 8.788090 7.188154 5.609750 4.707550 5.824914 24 C 8.969159 7.608755 5.669430 4.773103 5.746762 25 C 10.325550 9.034229 6.989846 6.140868 7.021121 26 C 11.443647 10.009216 8.100944 7.267669 8.221877 27 C 12.702155 11.329632 9.336430 8.525508 9.416484 28 C 12.948792 11.758381 9.598525 8.809875 9.571114 29 C 11.978233 10.947596 8.687382 7.912680 8.567757 30 C 10.639307 9.577761 7.348191 6.542541 7.240136 31 C 14.318569 13.165929 10.970742 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516596 5.651035 6.785041 38 H 11.429008 9.850299 8.137398 7.309227 8.353973 39 H 13.575309 12.117790 10.211547 9.408158 10.342662 40 H 12.356514 11.480374 9.142537 8.407971 8.942003 41 H 9.923331 9.026061 6.718913 5.936233 6.510569 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495403 5.665603 6.082658 5.489168 4.282132 23 C 6.431181 7.629163 8.223995 7.788545 6.641305 24 C 6.545373 7.634436 7.998964 7.393611 6.290134 25 C 7.850309 8.852062 9.098716 8.430217 7.405387 26 C 8.961224 10.000759 10.341815 9.743720 8.708910 27 C 10.185911 11.163520 11.414972 10.771149 9.793513 28 C 10.427609 11.304074 11.386125 10.646329 9.752008 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075098 8.282956 7.363496 31 C 11.786432 12.615671 12.637391 11.876740 11.035442 32 H 4.728559 4.847663 5.040752 5.009475 4.813617 33 H 4.036836 5.143750 6.065371 6.029634 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287619 8.493306 9.166453 8.800778 7.666939 38 H 8.996808 10.104632 10.582948 10.075411 8.996787 39 H 11.060559 12.062860 12.374892 11.774185 10.784669 40 H 9.915982 10.629743 10.458086 9.580191 8.822491 41 H 7.515765 8.313482 8.233980 7.367711 6.489174 42 H 4.060751 5.004497 5.088613 4.185813 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632607 5.289575 6.667107 7.264844 8.713820 34 H 3.879137 4.600950 6.241745 6.585055 7.952696 35 H 6.010989 7.081355 9.173827 8.918119 9.959523 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856085 5.044668 4.638504 3.393213 40 H 6.936898 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864665 6.049755 5.868270 7.063594 43 H 2.812448 3.524691 5.229447 5.430404 6.752134 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857842 12.841132 11.518705 33 H 9.575727 10.926280 11.472342 10.771199 9.400293 34 H 8.948262 10.227500 10.609010 9.791404 8.449725 35 H 11.198973 12.228346 12.148260 11.020631 9.873358 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864546 3.385280 2.139483 1.079659 42 H 8.258719 9.408735 9.522623 8.511985 7.226625 43 H 7.750187 9.004264 9.370704 8.570123 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994215 5.009017 3.572621 0.000000 35 H 13.357587 5.625502 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989749 10.101461 38 H 4.566885 12.443502 9.311924 8.855099 11.466992 39 H 2.665426 14.557947 11.648798 11.033986 13.189445 40 H 2.667060 13.165948 11.391363 10.310403 11.146967 41 H 4.582931 10.755171 8.959056 7.905243 9.018607 42 H 10.845853 4.578993 3.826620 4.525708 6.122093 43 H 10.746816 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201674 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104131 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424129 10.335896 8.854401 43 H 3.371640 6.048258 7.698140 9.818779 9.106274 41 42 43 41 H 0.000000 42 H 6.495017 0.000000 43 H 6.738166 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425586318 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073676072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000065 0.000036 -0.000019 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2537 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3437 1157. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001108 -0.000000313 -0.000000536 2 9 -0.000001789 0.000002790 0.000000673 3 9 0.000001012 0.000000056 0.000000410 4 8 -0.000001668 0.000000081 -0.000000592 5 1 -0.000001702 0.000000658 -0.000000368 6 7 -0.000002418 -0.000000417 -0.000001076 7 7 -0.000000981 -0.000000612 -0.000000662 8 7 -0.000001162 -0.000000672 -0.000000727 9 7 0.000000611 -0.000000318 0.000000159 10 7 0.000003654 -0.000000756 0.000001082 11 6 -0.000001628 -0.000000399 -0.000000818 12 6 -0.000002269 -0.000000617 -0.000001297 13 6 -0.000000612 -0.000000900 -0.000000769 14 6 -0.000000643 -0.000000024 -0.000000384 15 6 -0.000000550 0.000000703 0.000000148 16 6 -0.000001220 0.000001440 0.000000266 17 6 -0.000001101 0.000002042 0.000000559 18 6 -0.000000236 0.000002169 0.000000917 19 6 0.000000469 0.000001525 0.000000858 20 6 0.000000188 0.000000611 0.000000435 21 6 -0.000000017 -0.000000131 0.000000063 22 6 -0.000000122 -0.000000174 -0.000000153 23 6 -0.000000570 -0.000000339 -0.000000391 24 6 0.000000458 -0.000000355 -0.000000121 25 6 0.000001066 -0.000000502 0.000000217 26 6 0.000000854 -0.000000597 0.000000025 27 6 0.000001503 -0.000000722 0.000000263 28 6 0.000002403 -0.000000583 0.000000701 29 6 0.000002690 -0.000000467 0.000000780 30 6 0.000002002 -0.000000384 0.000000596 31 6 0.000003155 -0.000000712 0.000000844 32 1 -0.000001614 -0.000000237 -0.000000732 33 1 -0.000002582 -0.000000655 -0.000001341 34 1 -0.000001907 0.000001456 -0.000000037 35 1 -0.000000130 0.000002702 0.000001267 36 1 0.000000720 -0.000000223 0.000000171 37 1 -0.000000905 -0.000000411 -0.000000587 38 1 0.000000134 -0.000000631 -0.000000240 39 1 0.000001330 -0.000000776 0.000000137 40 1 0.000003377 -0.000000440 0.000001105 41 1 0.000002184 -0.000000306 0.000000709 42 1 0.000000033 -0.000001140 -0.000000532 43 1 -0.000000907 -0.000001422 -0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001156 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 0.000000029 Search for a local minimum. Step number 221 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 1.55D-11 DEPred=-1.00D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.33826064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45800 0.54200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 -0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 0.00000 3.16939 R3 2.54920 -0.00000 -0.00000 0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 -0.00000 0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 0.00000 2.56483 R8 2.49026 -0.00000 -0.00000 0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48891 -0.00000 -0.00000 0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 -0.00000 0.00000 2.53979 R12 2.71941 -0.00000 -0.00000 0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 -0.00000 0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 -0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 0.00000 2.19014 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92200 0.00000 -0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 -0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 0.00000 2.78231 R23 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62783 0.00000 -0.00000 0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 -0.00000 0.00000 -0.00000 2.61312 R26 2.03951 0.00000 -0.00000 0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 -0.00000 0.00000 -0.00000 2.05240 R30 2.58130 0.00000 -0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 0.00000 2.60166 R32 2.04222 -0.00000 -0.00000 0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 -0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 0.00000 2.77332 R36 2.64015 -0.00000 -0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 -0.00000 0.00000 2.64205 R38 2.61227 0.00000 -0.00000 0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 -0.00000 0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 -0.00000 0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 -0.00000 0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 -0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 -0.00000 0.00000 1.90694 A3 1.78885 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 -0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 -0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.876396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192801 7.364498 1.408826 3 9 0 2.988636 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230420 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129066 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045090 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939404 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346198 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538583 9.448505 2.268188 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084678 6.438179 12.147077 27 6 0 0.722395 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744817 9.175772 12.537577 30 6 0 1.106527 8.695419 11.294139 31 6 0 0.175601 8.770774 14.882160 32 1 0 5.055373 8.089318 0.490450 33 1 0 4.634189 5.108355 3.353482 34 1 0 1.258248 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217885 5.374848 12.012010 39 1 0 0.573430 6.221113 14.214736 40 1 0 0.611182 10.235628 12.696368 41 1 0 1.258291 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801019 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011206 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331790 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672464 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786919 7.035961 6.335607 6.300967 26 C 4.663072 10.853573 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551533 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753546 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880085 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420688 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279876 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678168 19 C 5.528346 4.018034 4.466450 6.153799 12.905080 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438716 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087307 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119275 3.586219 5.785936 13.125079 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181734 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506577 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559320 5.803116 3.480517 40 H 12.604770 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000113 3.234047 2.078033 4.612354 11.872693 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564747 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824910 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989851 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702162 11.329641 9.336443 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348185 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199109 4.727683 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516599 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575319 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936230 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223989 7.788541 6.641303 24 C 6.545367 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961207 10.000738 10.341795 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771135 9.793505 28 C 10.427601 11.304064 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786423 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666936 38 H 8.996784 10.104602 10.582920 10.075393 8.996778 39 H 11.060537 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667111 7.264848 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952689 35 H 6.010988 7.081351 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063599 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948245 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228322 12.148248 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511978 7.226617 43 H 7.750208 9.004283 9.370711 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357574 5.625497 7.020644 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289206 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855074 11.466959 39 H 2.665426 14.557954 11.648812 11.033963 13.189412 40 H 2.667060 13.165938 11.391358 10.310411 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845858 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313437 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698173 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427495098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075584820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000035 -0.000019 0.000011 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2608 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2440 2415. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000247 -0.000000574 2 9 -0.000001785 0.000002788 0.000000650 3 9 0.000000912 -0.000000036 0.000000336 4 8 -0.000001592 0.000000073 -0.000000585 5 1 -0.000001726 0.000000680 -0.000000348 6 7 -0.000002452 -0.000000385 -0.000001146 7 7 -0.000000900 -0.000000593 -0.000000643 8 7 -0.000001252 -0.000000741 -0.000000846 9 7 0.000000637 -0.000000282 0.000000109 10 7 0.000003673 -0.000000756 0.000001079 11 6 -0.000001648 -0.000000384 -0.000000830 12 6 -0.000002177 -0.000000605 -0.000001136 13 6 -0.000000662 -0.000000907 -0.000000692 14 6 -0.000000702 -0.000000079 -0.000000297 15 6 -0.000000542 0.000000776 0.000000136 16 6 -0.000001257 0.000001435 0.000000199 17 6 -0.000001092 0.000002103 0.000000595 18 6 -0.000000234 0.000002135 0.000000936 19 6 0.000000484 0.000001381 0.000000891 20 6 0.000000308 0.000000771 0.000000483 21 6 0.000000022 -0.000000159 -0.000000067 22 6 -0.000000084 -0.000000212 -0.000000147 23 6 -0.000000558 -0.000000365 -0.000000387 24 6 0.000000388 -0.000000379 -0.000000016 25 6 0.000001086 -0.000000462 0.000000198 26 6 0.000000856 -0.000000595 0.000000050 27 6 0.000001521 -0.000000658 0.000000271 28 6 0.000002426 -0.000000611 0.000000655 29 6 0.000002658 -0.000000493 0.000000821 30 6 0.000001989 -0.000000404 0.000000591 31 6 0.000003126 -0.000000711 0.000000842 32 1 -0.000001610 -0.000000239 -0.000000744 33 1 -0.000002600 -0.000000669 -0.000001339 34 1 -0.000001926 0.000001452 -0.000000049 35 1 -0.000000147 0.000002721 0.000001252 36 1 0.000000722 -0.000000194 0.000000187 37 1 -0.000000913 -0.000000428 -0.000000559 38 1 0.000000160 -0.000000650 -0.000000252 39 1 0.000001343 -0.000000781 0.000000143 40 1 0.000003366 -0.000000442 0.000001101 41 1 0.000002168 -0.000000299 0.000000699 42 1 0.000000030 -0.000001124 -0.000000532 43 1 -0.000000884 -0.000001423 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000008 Search for a local minimum. Step number 222 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -1.82D-11 DEPred=-9.88D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.17505533D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 -0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 -0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 -0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 -0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 -0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02626 0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 -0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08826 0.00000 0.00000 0.00003 0.00003 -3.08823 D80 0.05440 0.00000 0.00000 0.00002 0.00002 0.05442 D81 0.06367 0.00000 0.00000 0.00003 0.00003 0.06370 D82 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-0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 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=-1.412865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233337 5.344307 7.762073 2 9 0 -0.192796 7.364511 1.408819 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753301 5.899694 5.089460 5 1 0 1.810212 5.708273 5.017221 6 7 0 4.879505 6.223220 1.535623 7 7 0 4.822764 8.231660 2.565764 8 7 0 4.702744 7.230414 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129058 9.168655 15.927189 11 6 0 4.929760 7.575332 1.428896 12 6 0 4.726989 6.045084 2.832380 13 6 0 4.435480 7.514589 4.850577 14 6 0 2.939400 7.292768 5.172214 15 6 0 2.056325 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056952 2.292428 18 6 0 0.538592 9.448514 2.268184 19 6 0 1.343688 10.156666 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229477 7.105357 7.620682 23 6 0 1.796155 5.502946 9.373470 24 6 0 1.660163 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084706 6.438181 12.147084 27 6 0 0.722425 6.908535 13.395454 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744790 9.175769 12.537571 30 6 0 1.106498 8.695417 11.294133 31 6 0 0.175607 8.770773 14.882162 32 1 0 5.055383 8.089312 0.490454 33 1 0 4.634178 5.108349 3.353484 34 1 0 1.258244 6.267569 3.202137 35 1 0 -0.146272 9.934191 1.579235 36 1 0 2.592005 8.895555 6.618912 37 1 0 1.648498 4.628801 9.985846 38 1 0 1.217937 5.374852 12.012022 39 1 0 0.573483 6.221116 14.214749 40 1 0 0.611134 10.235623 12.696358 41 1 0 1.258240 9.376601 10.470345 42 1 0 4.713461 8.545379 5.033830 43 1 0 5.020852 6.851105 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669824 7 N 6.484101 5.219801 3.475086 4.011207 4.631695 8 N 5.302512 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630177 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576512 5.108187 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559293 6.029031 4.879373 4.869720 25 C 3.983313 9.786926 7.035961 6.335607 6.300968 26 C 4.663071 10.853591 8.384117 7.272155 7.203753 27 C 6.038596 12.030169 9.399860 8.609980 8.533387 28 C 6.743145 12.242466 9.258687 9.102423 9.042739 29 C 6.300893 11.314100 8.061835 8.380999 8.349510 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551542 10.503885 10.525428 10.457911 32 H 8.268945 5.376999 5.227165 5.589711 6.057401 33 H 5.025473 5.672008 5.465882 2.679093 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059594 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623823 5.177872 5.087105 38 H 4.369673 10.880112 8.761945 7.110181 7.027745 39 H 6.720189 12.879689 10.420686 9.387536 9.294462 40 H 7.134681 11.674679 8.199941 9.014103 8.994655 41 H 4.954285 9.394960 5.925362 6.578603 6.595290 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190224 2.854673 4.636939 12.034581 16 C 4.138499 3.715697 3.435967 5.579978 12.900105 17 C 4.757620 4.279878 4.388758 6.621086 13.697109 18 C 5.457351 4.463565 4.867596 6.861517 13.678176 19 C 5.528347 4.018035 4.466450 6.153801 12.905086 20 C 4.937299 3.327859 3.468024 5.039969 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439892 9.438708 3.704820 4.818496 27 C 12.585967 11.655283 10.702907 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118427 10.814719 10.087310 4.204672 3.500453 30 C 10.750620 9.497901 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119275 3.586219 5.785939 13.125084 35 H 6.247531 5.344452 5.863535 7.794857 14.368372 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685671 38 H 11.130218 10.506566 9.414429 4.059817 5.615680 39 H 13.390372 12.561749 11.559310 5.803115 3.480517 40 H 12.604775 11.152696 10.534840 4.841860 3.482035 41 H 10.143304 8.746378 8.095663 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234047 2.078033 4.612351 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081319 3.709435 3.552529 2.554301 1.394127 17 C 4.484912 4.662939 4.679196 3.815961 2.384400 18 C 4.847223 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188155 5.609751 4.707550 5.824912 24 C 8.969160 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443650 10.009219 8.100948 7.267670 8.221875 27 C 12.702157 11.329635 9.336434 8.525508 9.416482 28 C 12.948793 11.758382 9.598526 8.809875 9.571112 29 C 11.978232 10.947595 8.687381 7.912679 8.567756 30 C 10.639305 9.577760 7.348189 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309342 3.996039 34 H 4.281899 3.495484 3.790415 2.785412 2.174664 35 H 5.599368 6.359575 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516597 5.651035 6.785040 38 H 11.429012 9.850304 8.137405 7.309228 8.353970 39 H 13.575312 12.117794 10.211553 9.408158 10.342658 40 H 12.356512 11.480372 9.142534 8.407970 8.942003 41 H 9.923327 9.026059 6.718909 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489168 4.282132 23 C 6.431179 7.629160 8.223994 7.788544 6.641304 24 C 6.545371 7.634434 7.998962 7.393610 6.290133 25 C 7.850306 8.852059 9.098713 8.430216 7.405386 26 C 8.961218 10.000752 10.341809 9.743716 8.708907 27 C 10.185906 11.163513 11.414965 10.771145 9.793510 28 C 10.427606 11.304071 11.386121 10.646327 9.752007 29 C 9.496605 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786428 12.615667 12.637387 11.876737 11.035441 32 H 4.728558 4.847661 5.040749 5.009473 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287616 8.493303 9.166451 8.800777 7.666938 38 H 8.996800 10.104623 10.582940 10.075406 8.996785 39 H 11.060552 12.062851 12.374884 11.774180 10.784666 40 H 9.915983 10.629746 10.458089 9.580193 8.822491 41 H 7.515768 8.313487 8.233985 7.367714 6.489175 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809171 9.939381 11.272770 33 H 4.632608 5.289576 6.667108 7.264845 8.713822 34 H 3.879137 4.600948 6.241742 6.585053 7.952693 35 H 6.010988 7.081354 9.173825 8.918117 9.959520 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868272 7.063596 43 H 2.812449 3.524692 5.229449 5.430406 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575731 10.926283 11.472344 10.771198 9.400292 34 H 8.948257 10.227495 10.609007 9.791404 8.449726 35 H 11.198966 12.228339 12.148256 11.020632 9.873360 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258724 9.408740 9.522624 8.511984 7.226623 43 H 7.750193 9.004270 9.370706 8.570121 7.244701 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994212 5.009016 3.572622 0.000000 35 H 13.357583 5.625499 7.020642 4.248600 0.000000 36 H 8.610218 6.654041 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289203 6.989747 10.101459 38 H 4.566884 12.443506 9.311929 8.855091 11.466982 39 H 2.665426 14.557949 11.648802 11.033978 13.189435 40 H 2.667060 13.165945 11.391362 10.310404 11.146970 41 H 4.582931 10.755168 8.959054 7.905246 9.018614 42 H 10.845855 4.578993 3.826620 4.525709 6.122093 43 H 10.746819 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313434 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671270 7.018265 8.424138 10.335903 8.854397 43 H 3.371640 6.048259 7.698150 9.818787 9.106270 41 42 43 41 H 0.000000 42 H 6.495011 0.000000 43 H 6.738159 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426492698 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074582433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000024 0.000013 -0.000007 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2046 1761. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2877 225. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001125 -0.000000273 -0.000000543 2 9 -0.000001786 0.000002789 0.000000660 3 9 0.000000983 0.000000028 0.000000394 4 8 -0.000001616 0.000000080 -0.000000584 5 1 -0.000001722 0.000000666 -0.000000357 6 7 -0.000002441 -0.000000394 -0.000001117 7 7 -0.000000933 -0.000000607 -0.000000646 8 7 -0.000001215 -0.000000712 -0.000000801 9 7 0.000000626 -0.000000295 0.000000124 10 7 0.000003667 -0.000000760 0.000001070 11 6 -0.000001640 -0.000000393 -0.000000826 12 6 -0.000002210 -0.000000603 -0.000001201 13 6 -0.000000645 -0.000000910 -0.000000728 14 6 -0.000000680 -0.000000030 -0.000000344 15 6 -0.000000543 0.000000692 0.000000150 16 6 -0.000001231 0.000001442 0.000000237 17 6 -0.000001092 0.000002095 0.000000580 18 6 -0.000000237 0.000002139 0.000000932 19 6 0.000000448 0.000001478 0.000000842 20 6 0.000000237 0.000000669 0.000000447 21 6 0.000000006 -0.000000148 -0.000000021 22 6 -0.000000102 -0.000000203 -0.000000138 23 6 -0.000000561 -0.000000360 -0.000000400 24 6 0.000000416 -0.000000369 -0.000000068 25 6 0.000001079 -0.000000477 0.000000209 26 6 0.000000854 -0.000000602 0.000000037 27 6 0.000001510 -0.000000693 0.000000266 28 6 0.000002416 -0.000000604 0.000000678 29 6 0.000002677 -0.000000475 0.000000797 30 6 0.000002002 -0.000000391 0.000000584 31 6 0.000003131 -0.000000701 0.000000869 32 1 -0.000001612 -0.000000237 -0.000000740 33 1 -0.000002591 -0.000000665 -0.000001339 34 1 -0.000001919 0.000001461 -0.000000045 35 1 -0.000000134 0.000002709 0.000001266 36 1 0.000000721 -0.000000207 0.000000182 37 1 -0.000000908 -0.000000419 -0.000000570 38 1 0.000000145 -0.000000642 -0.000000250 39 1 0.000001334 -0.000000780 0.000000140 40 1 0.000003373 -0.000000437 0.000001104 41 1 0.000002178 -0.000000304 0.000000706 42 1 0.000000032 -0.000001132 -0.000000531 43 1 -0.000000891 -0.000001423 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000014 Search for a local minimum. Step number 223 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 1.00D-11 DEPred=-1.41D-12 R=-7.08D+00 Trust test=-7.08D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.50827685D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01414 0.00000 0.00000 0.00000 0.00000 2.01414 A46 1.96822 0.00000 0.00000 -0.00000 -0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A49 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A50 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A51 2.22979 0.00000 0.00000 0.00000 0.00000 2.22979 A52 1.99328 0.00000 0.00000 -0.00000 -0.00000 1.99328 A53 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A54 2.18860 0.00000 0.00000 0.00000 0.00000 2.18860 A55 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A56 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A57 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A58 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 A61 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 -0.00000 0.00000 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1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00004 -0.00004 -3.08828 D80 0.05442 -0.00000 0.00000 -0.00004 -0.00004 0.05438 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.048032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233354 5.344308 7.762076 2 9 0 -0.192804 7.364490 1.408832 3 9 0 2.988632 10.101257 4.849799 4 8 0 2.753315 5.899695 5.089462 5 1 0 1.810228 5.708269 5.017226 6 7 0 4.879505 6.223229 1.535619 7 7 0 4.822754 8.231670 2.565757 8 7 0 4.702746 7.230424 3.465411 9 7 0 1.899197 7.717134 8.766762 10 7 0 -0.129072 9.168658 15.927183 11 6 0 4.929750 7.575342 1.428890 12 6 0 4.726996 6.045093 2.832376 13 6 0 4.435485 7.514599 4.850573 14 6 0 2.939407 7.292769 5.172215 15 6 0 2.056324 8.057330 4.144993 16 6 0 1.276532 7.346194 3.234060 17 6 0 0.555191 8.056937 2.292437 18 6 0 0.538578 9.448498 2.268191 19 6 0 1.343672 10.156657 3.144543 20 6 0 2.093872 9.443095 4.035544 21 6 0 2.584514 7.821475 6.499730 22 6 0 2.229486 7.105357 7.620684 23 6 0 1.796169 5.502946 9.373473 24 6 0 1.660170 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084658 6.438177 12.147072 27 6 0 0.722374 6.908533 13.395441 28 6 0 0.550622 8.280953 13.594275 29 6 0 0.744834 9.175774 12.537580 30 6 0 1.106546 8.695421 11.294143 31 6 0 0.175597 8.770775 14.882158 32 1 0 5.055364 8.089321 0.490446 33 1 0 4.634196 5.108358 3.353481 34 1 0 1.258250 6.267559 3.202146 35 1 0 -0.146292 9.934171 1.579244 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648518 4.628800 9.985848 38 1 0 1.217850 5.374845 12.012002 39 1 0 0.573393 6.221111 14.214726 40 1 0 0.611214 10.235631 12.696375 41 1 0 1.258325 9.376608 10.470364 42 1 0 4.713461 8.545390 5.033824 43 1 0 5.020862 6.851119 5.483615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094441 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440430 4.153933 4.669822 7 N 6.484102 5.219799 3.475083 4.011206 4.631692 8 N 5.302515 5.311676 3.618895 2.865076 3.618252 9 N 2.598337 7.657673 4.713121 4.189885 4.254700 10 N 9.320712 14.630161 11.545486 11.681201 11.608718 11 C 7.235835 5.126930 4.674484 4.576511 5.108183 12 C 5.568778 5.288830 4.852254 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524945 3.609041 2.354482 2.456260 2.517826 16 C 5.042419 2.343233 3.623847 2.777728 2.479378 17 C 6.331788 1.348976 4.079336 4.160384 3.809965 18 C 7.063953 2.369917 3.618503 5.045656 4.812859 19 C 6.728436 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417652 6.559730 4.407526 4.361106 24 C 2.557299 8.559283 6.029032 4.879373 4.869718 25 C 3.983313 9.786914 7.035961 6.335607 6.300966 26 C 4.663072 10.853560 8.384120 7.272155 7.203744 27 C 6.038597 12.030139 9.399862 8.609980 8.533378 28 C 6.743146 12.242452 9.258686 9.102422 9.042737 29 C 6.300894 11.314104 8.061832 8.380999 8.349514 30 C 4.997515 10.058780 6.859169 7.001857 6.986983 31 C 8.165207 13.551527 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227162 5.589709 6.057397 33 H 5.025477 5.672012 5.465883 2.679096 3.332076 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059589 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189107 7.623824 5.177871 5.087103 38 H 4.369674 10.880066 8.761951 7.110181 7.027729 39 H 6.720190 12.879647 10.420690 9.387535 9.294449 40 H 7.134682 11.674696 8.199935 9.014104 8.994664 41 H 4.954286 9.394986 5.925355 6.578603 6.595303 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902828 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670151 12.093898 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636936 12.034575 16 C 4.138499 3.715695 3.435967 5.579973 12.900096 17 C 4.757620 4.279875 4.388759 6.621080 13.697096 18 C 5.457350 4.463562 4.867596 6.861511 13.678163 19 C 5.528346 4.018032 4.466450 6.153798 12.905076 20 C 4.937298 3.327855 3.468024 5.039966 12.100738 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837246 1.340468 8.877946 23 C 8.453267 7.934176 6.807170 2.298117 7.752104 24 C 8.844085 7.969742 6.992068 1.332971 6.837549 25 C 10.264088 9.270738 8.353273 2.431061 5.370234 26 C 11.271646 10.439902 9.438721 3.704821 4.818496 27 C 12.585974 11.655293 10.702919 4.843905 3.498978 28 C 12.976311 11.827162 10.997165 5.043950 2.586979 29 C 12.118423 10.814713 10.087305 4.204671 3.500453 30 C 10.750616 9.497894 8.738874 2.823650 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986573 4.119273 3.586220 5.785934 13.125075 35 H 6.247530 5.344449 5.863535 7.794851 14.368356 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685674 38 H 11.130232 10.506584 9.414451 4.059819 5.615680 39 H 13.390383 12.561763 11.559328 5.803116 3.480517 40 H 12.604767 11.152683 10.534829 4.841858 3.482036 41 H 10.143294 8.746362 8.095648 2.463094 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000113 3.234047 2.078033 4.612356 11.872696 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847220 5.426262 5.059106 4.341026 2.785909 19 C 4.739896 5.333787 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788091 7.188158 5.609756 4.707550 5.824909 24 C 8.969161 7.608759 5.669436 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443658 10.009231 8.100964 7.267671 8.221865 27 C 12.702165 11.329645 9.336449 8.525510 9.416472 28 C 12.948793 11.758386 9.598531 8.809875 9.571107 29 C 11.978226 10.947591 8.687375 7.912677 8.567756 30 C 10.639299 9.577755 7.348182 6.542539 7.240137 31 C 14.318570 13.165934 10.970748 10.203241 10.923958 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495486 3.790415 2.785412 2.174664 35 H 5.599365 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915496 6.516600 5.651035 6.785036 38 H 11.429026 9.850323 8.137431 7.309232 8.353957 39 H 13.575323 12.117809 10.211574 9.408161 10.342646 40 H 12.356501 11.480363 9.142520 8.407967 8.942006 41 H 9.923315 9.026047 6.718890 5.936228 6.510577 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272007 2.990417 22 C 4.495398 5.665597 6.082653 5.489165 4.282130 23 C 6.431172 7.629152 8.223986 7.788539 6.641301 24 C 6.545364 7.634426 7.998955 7.393605 6.290130 25 C 7.850298 8.852049 9.098704 8.430209 7.405382 26 C 8.961199 10.000728 10.341786 9.743701 8.708899 27 C 10.185887 11.163489 11.414942 10.771129 9.793502 28 C 10.427597 11.304059 11.386110 10.646318 9.752001 29 C 9.496607 10.307799 10.275081 9.463080 8.612548 30 C 8.173998 9.041149 9.075105 8.282959 7.363497 31 C 11.786419 12.615654 12.637374 11.876728 11.035435 32 H 4.728555 4.847657 5.040744 5.009468 4.813612 33 H 4.036840 5.143754 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287610 8.493295 9.166444 8.800772 7.666935 38 H 8.996773 10.104587 10.582907 10.075385 8.996774 39 H 11.060527 12.062818 12.374852 11.774159 10.784655 40 H 9.915992 10.629759 10.458101 9.580200 8.822493 41 H 7.515784 8.313509 8.234006 7.367728 6.489181 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455555 5.537751 4.960499 3.745548 2.413854 30 C 5.092600 4.157355 3.788991 2.470722 1.398111 31 C 8.773207 7.727941 6.606858 5.678594 4.211264 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289579 6.667113 7.264850 8.713826 34 H 3.879135 4.600944 6.241735 6.585046 7.952686 35 H 6.010987 7.081350 9.173817 8.918108 9.959509 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183762 4.827188 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465776 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049761 5.868277 7.063601 43 H 2.812450 3.524696 5.229456 5.430414 6.752144 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424560 13.664112 13.857841 12.841125 11.518697 33 H 9.575744 10.926295 11.472349 10.771196 9.400289 34 H 8.948237 10.227476 10.608998 9.791406 8.449730 35 H 11.198937 12.228310 12.148242 11.020635 9.873367 36 H 6.234690 7.305144 7.293880 6.206545 4.909627 37 H 2.874486 4.204788 5.250175 5.291781 4.306132 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258743 9.408757 9.522630 8.511976 7.226613 43 H 7.750218 9.004292 9.370714 8.570114 7.244692 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994203 5.009013 3.572626 0.000000 35 H 13.357568 5.625494 7.020644 4.248599 0.000000 36 H 8.610217 6.654039 5.401521 4.512158 5.828830 37 H 6.580220 10.665105 7.289207 6.989739 10.101450 38 H 4.566884 12.443518 9.311950 8.855062 11.466943 39 H 2.665426 14.557958 11.648819 11.033953 13.189397 40 H 2.667060 13.165934 11.391355 10.310414 11.146986 41 H 4.582931 10.755156 8.959044 7.905263 9.018639 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746827 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585524 2.201671 0.000000 39 H 8.302039 4.644863 2.446116 0.000000 40 H 6.531072 6.313438 4.946070 4.292225 0.000000 41 H 4.104120 4.788390 4.288635 4.944345 2.472205 42 H 2.671270 7.018269 8.424168 10.335927 8.854379 43 H 3.371640 6.048265 7.698189 9.818818 9.106252 41 42 43 41 H 0.000000 42 H 6.494986 0.000000 43 H 6.738134 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428525584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076615287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000041 -0.000023 0.000012 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2414 2020. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3295 237. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001151 -0.000000209 -0.000000582 2 9 -0.000001780 0.000002786 0.000000636 3 9 0.000000897 -0.000000053 0.000000334 4 8 -0.000001542 0.000000069 -0.000000582 5 1 -0.000001749 0.000000687 -0.000000337 6 7 -0.000002475 -0.000000360 -0.000001183 7 7 -0.000000851 -0.000000584 -0.000000625 8 7 -0.000001311 -0.000000782 -0.000000923 9 7 0.000000648 -0.000000266 0.000000082 10 7 0.000003688 -0.000000764 0.000001054 11 6 -0.000001660 -0.000000381 -0.000000838 12 6 -0.000002115 -0.000000592 -0.000001040 13 6 -0.000000692 -0.000000912 -0.000000654 14 6 -0.000000742 -0.000000083 -0.000000250 15 6 -0.000000524 0.000000751 0.000000146 16 6 -0.000001270 0.000001434 0.000000168 17 6 -0.000001086 0.000002153 0.000000617 18 6 -0.000000238 0.000002101 0.000000945 19 6 0.000000460 0.000001354 0.000000871 20 6 0.000000350 0.000000815 0.000000487 21 6 0.000000046 -0.000000182 -0.000000156 22 6 -0.000000064 -0.000000237 -0.000000124 23 6 -0.000000541 -0.000000387 -0.000000396 24 6 0.000000351 -0.000000385 0.000000028 25 6 0.000001094 -0.000000435 0.000000190 26 6 0.000000853 -0.000000598 0.000000055 27 6 0.000001529 -0.000000653 0.000000266 28 6 0.000002445 -0.000000642 0.000000610 29 6 0.000002653 -0.000000488 0.000000820 30 6 0.000001994 -0.000000422 0.000000575 31 6 0.000003087 -0.000000681 0.000000918 32 1 -0.000001608 -0.000000240 -0.000000751 33 1 -0.000002610 -0.000000679 -0.000001337 34 1 -0.000001939 0.000001456 -0.000000055 35 1 -0.000000151 0.000002729 0.000001251 36 1 0.000000723 -0.000000176 0.000000199 37 1 -0.000000918 -0.000000432 -0.000000548 38 1 0.000000168 -0.000000657 -0.000000259 39 1 0.000001342 -0.000000784 0.000000152 40 1 0.000003364 -0.000000435 0.000001105 41 1 0.000002164 -0.000000296 0.000000700 42 1 0.000000030 -0.000001115 -0.000000531 43 1 -0.000000868 -0.000001426 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000017 Search for a local minimum. Step number 224 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.64D-11 DEPred=-4.05D-12 R= 4.04D+00 Trust test= 4.04D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.37662478D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 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1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 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D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00004 0.00004 -3.08823 D80 0.05438 0.00000 0.00000 0.00004 0.00004 0.05442 D81 0.06365 0.00000 0.00000 0.00005 0.00005 0.06370 D82 -3.07688 0.00000 0.00000 0.00004 0.00004 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.254458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233336 5.344307 7.762073 2 9 0 -0.192796 7.364511 1.408818 3 9 0 2.988641 10.101255 4.849802 4 8 0 2.753300 5.899694 5.089459 5 1 0 1.810211 5.708273 5.017221 6 7 0 4.879506 6.223221 1.535624 7 7 0 4.822765 8.231660 2.565764 8 7 0 4.702744 7.230413 3.465415 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129057 9.168655 15.927189 11 6 0 4.929761 7.575332 1.428896 12 6 0 4.726989 6.045084 2.832380 13 6 0 4.435480 7.514589 4.850577 14 6 0 2.939399 7.292768 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346205 3.234052 17 6 0 0.555199 8.056952 2.292427 18 6 0 0.538592 9.448514 2.268183 19 6 0 1.343687 10.156667 3.144540 20 6 0 2.093881 9.443100 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229476 7.105357 7.620682 23 6 0 1.796154 5.502946 9.373470 24 6 0 1.660163 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084706 6.438181 12.147084 27 6 0 0.722426 6.908536 13.395454 28 6 0 0.550628 8.280952 13.594278 29 6 0 0.744790 9.175769 12.537571 30 6 0 1.106498 8.695417 11.294133 31 6 0 0.175607 8.770773 14.882163 32 1 0 5.055384 8.089312 0.490454 33 1 0 4.634178 5.108349 3.353484 34 1 0 1.258244 6.267569 3.202137 35 1 0 -0.146272 9.934192 1.579235 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648497 4.628801 9.985846 38 1 0 1.217938 5.374852 12.012022 39 1 0 0.573485 6.221116 14.214750 40 1 0 0.611133 10.235623 12.696358 41 1 0 1.258239 9.376601 10.470344 42 1 0 4.713460 8.545379 5.033830 43 1 0 5.020851 6.851105 5.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219801 3.475086 4.011208 4.631695 8 N 5.302512 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657681 4.713120 4.189885 4.254702 10 N 9.320711 14.630178 11.545488 11.681202 11.608721 11 C 7.235835 5.126933 4.674487 4.576513 5.108187 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417662 6.559729 4.407526 4.361108 24 C 2.557299 8.559294 6.029031 4.879373 4.869720 25 C 3.983313 9.786927 7.035961 6.335607 6.300968 26 C 4.663071 10.853592 8.384116 7.272155 7.203754 27 C 6.038596 12.030170 9.399860 8.609980 8.533387 28 C 6.743145 12.242466 9.258687 9.102423 9.042739 29 C 6.300893 11.314101 8.061835 8.380999 8.349510 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551543 10.503885 10.525428 10.457911 32 H 8.268945 5.377000 5.227165 5.589711 6.057402 33 H 5.025473 5.672008 5.465882 2.679093 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189117 7.623823 5.177872 5.087105 38 H 4.369673 10.880113 8.761945 7.110181 7.027745 39 H 6.720189 12.879690 10.420686 9.387536 9.294462 40 H 7.134681 11.674680 8.199941 9.014103 8.994655 41 H 4.954285 9.394960 5.925362 6.578603 6.595290 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902823 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016732 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034582 16 C 4.138499 3.715698 3.435967 5.579979 12.900106 17 C 4.757621 4.279878 4.388758 6.621087 13.697110 18 C 5.457352 4.463566 4.867596 6.861517 13.678176 19 C 5.528347 4.018036 4.466451 6.153801 12.905086 20 C 4.937299 3.327859 3.468024 5.039969 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807167 2.298117 7.752102 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271637 10.439892 9.438708 3.704820 4.818496 27 C 12.585966 11.655283 10.702907 4.843904 3.498978 28 C 12.976309 11.827160 10.997162 5.043951 2.586979 29 C 12.118427 10.814719 10.087310 4.204672 3.500453 30 C 10.750620 9.497901 8.738881 2.823651 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045375 34 H 3.986573 4.119276 3.586219 5.785940 13.125085 35 H 6.247531 5.344453 5.863536 7.794857 14.368372 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685671 38 H 11.130217 10.506566 9.414429 4.059817 5.615680 39 H 13.390372 12.561749 11.559310 5.803115 3.480517 40 H 12.604775 11.152696 10.534840 4.841860 3.482035 41 H 10.143304 8.746378 8.095664 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000113 3.234046 2.078033 4.612350 11.872688 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426262 5.059106 4.341026 2.785909 19 C 4.739899 5.333787 4.410251 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188155 5.609751 4.707550 5.824913 24 C 8.969160 7.608756 5.669431 4.773103 5.746761 25 C 10.325551 9.034230 6.989848 6.140868 7.021120 26 C 11.443649 10.009219 8.100948 7.267669 8.221875 27 C 12.702157 11.329634 9.336434 8.525508 9.416482 28 C 12.948792 11.758382 9.598526 8.809875 9.571112 29 C 11.978232 10.947595 8.687381 7.912679 8.567757 30 C 10.639305 9.577760 7.348189 6.542541 7.240136 31 C 14.318569 13.165930 10.970744 10.203242 10.923964 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666431 37 H 9.626532 7.915494 6.516597 5.651035 6.785040 38 H 11.429011 9.850304 8.137404 7.309228 8.353970 39 H 13.575312 12.117794 10.211552 9.408158 10.342659 40 H 12.356512 11.480372 9.142534 8.407970 8.942003 41 H 9.923328 9.026059 6.718909 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082657 5.489168 4.282132 23 C 6.431179 7.629161 8.223994 7.788544 6.641304 24 C 6.545372 7.634434 7.998963 7.393610 6.290133 25 C 7.850307 8.852060 9.098714 8.430216 7.405386 26 C 8.961219 10.000753 10.341810 9.743716 8.708908 27 C 10.185906 11.163514 11.414966 10.771145 9.793510 28 C 10.427606 11.304071 11.386122 10.646327 9.752007 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786429 12.615667 12.637387 11.876737 11.035441 32 H 4.728558 4.847662 5.040750 5.009473 4.813616 33 H 4.036837 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842633 3.901276 2.687327 37 H 7.287617 8.493304 9.166451 8.800776 7.666938 38 H 8.996801 10.104623 10.582940 10.075406 8.996785 39 H 11.060552 12.062852 12.374884 11.774180 10.784667 40 H 9.915983 10.629746 10.458089 9.580193 8.822491 41 H 7.515768 8.313487 8.233985 7.367714 6.489175 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783255 29 C 6.455557 5.537752 4.960497 3.745548 2.413854 30 C 5.092602 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667108 7.264845 8.713821 34 H 3.879137 4.600948 6.241743 6.585053 7.952694 35 H 6.010988 7.081354 9.173825 8.918117 9.959520 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827186 2.704200 2.736355 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465781 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049756 5.868271 7.063595 43 H 2.812448 3.524692 5.229449 5.430406 6.752136 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424554 13.664106 13.857841 12.841131 11.518704 33 H 9.575730 10.926283 11.472344 10.771198 9.400292 34 H 8.948257 10.227496 10.609007 9.791404 8.449726 35 H 11.198966 12.228339 12.148257 11.020632 9.873360 36 H 6.234687 7.305142 7.293881 6.206549 4.909631 37 H 2.874485 4.204786 5.250172 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258724 9.408739 9.522624 8.511983 7.226623 43 H 7.750193 9.004269 9.370706 8.570121 7.244701 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994213 5.009016 3.572622 0.000000 35 H 13.357583 5.625500 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289203 6.989747 10.101459 38 H 4.566885 12.443505 9.311929 8.855092 11.466983 39 H 2.665426 14.557949 11.648802 11.033979 13.189436 40 H 2.667060 13.165945 11.391362 10.310404 11.146970 41 H 4.582931 10.755168 8.959054 7.905247 9.018613 42 H 10.845854 4.578993 3.826620 4.525709 6.122093 43 H 10.746818 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585518 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313434 4.946071 4.292225 0.000000 41 H 4.104129 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018265 8.424137 10.335902 8.854397 43 H 3.371640 6.048259 7.698149 9.818786 9.106270 41 42 43 41 H 0.000000 42 H 6.495011 0.000000 43 H 6.738160 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426227979 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074317721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000042 0.000023 -0.000013 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001117 -0.000000290 -0.000000545 2 9 -0.000001788 0.000002789 0.000000665 3 9 0.000000990 0.000000035 0.000000395 4 8 -0.000001640 0.000000079 -0.000000589 5 1 -0.000001712 0.000000664 -0.000000361 6 7 -0.000002430 -0.000000404 -0.000001099 7 7 -0.000000953 -0.000000608 -0.000000654 8 7 -0.000001193 -0.000000696 -0.000000768 9 7 0.000000620 -0.000000306 0.000000140 10 7 0.000003661 -0.000000757 0.000001077 11 6 -0.000001635 -0.000000395 -0.000000823 12 6 -0.000002235 -0.000000610 -0.000001242 13 6 -0.000000629 -0.000000903 -0.000000744 14 6 -0.000000665 -0.000000034 -0.000000356 15 6 -0.000000546 0.000000710 0.000000148 16 6 -0.000001229 0.000001440 0.000000246 17 6 -0.000001097 0.000002068 0.000000571 18 6 -0.000000237 0.000002154 0.000000924 19 6 0.000000465 0.000001490 0.000000858 20 6 0.000000218 0.000000651 0.000000445 21 6 -0.000000003 -0.000000143 0.000000016 22 6 -0.000000110 -0.000000187 -0.000000146 23 6 -0.000000564 -0.000000351 -0.000000393 24 6 0.000000434 -0.000000362 -0.000000090 25 6 0.000001073 -0.000000487 0.000000211 26 6 0.000000853 -0.000000599 0.000000034 27 6 0.000001507 -0.000000702 0.000000265 28 6 0.000002411 -0.000000594 0.000000686 29 6 0.000002681 -0.000000474 0.000000793 30 6 0.000002000 -0.000000390 0.000000592 31 6 0.000003143 -0.000000708 0.000000851 32 1 -0.000001613 -0.000000237 -0.000000736 33 1 -0.000002588 -0.000000660 -0.000001340 34 1 -0.000001914 0.000001457 -0.000000041 35 1 -0.000000134 0.000002707 0.000001264 36 1 0.000000721 -0.000000214 0.000000176 37 1 -0.000000908 -0.000000416 -0.000000577 38 1 0.000000141 -0.000000637 -0.000000245 39 1 0.000001333 -0.000000778 0.000000139 40 1 0.000003375 -0.000000439 0.000001105 41 1 0.000002180 -0.000000304 0.000000707 42 1 0.000000032 -0.000001135 -0.000000531 43 1 -0.000000899 -0.000001422 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001155 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 0.000000020 Search for a local minimum. Step number 225 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 3.64D-12 DEPred=-4.25D-12 R=-8.55D-01 Trust test=-8.55D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.16512894D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00006 -0.00006 -3.08829 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06370 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000035 0.000004 NO Predicted change in Energy=-6.619236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233359 5.344308 7.762077 2 9 0 -0.192806 7.364485 1.408835 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753319 5.899695 5.089463 5 1 0 1.810232 5.708267 5.017227 6 7 0 4.879505 6.223232 1.535618 7 7 0 4.822752 8.231672 2.565756 8 7 0 4.702747 7.230426 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129075 9.168659 15.927181 11 6 0 4.929747 7.575344 1.428888 12 6 0 4.726998 6.045096 2.832375 13 6 0 4.435487 7.514601 4.850572 14 6 0 2.939409 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234062 17 6 0 0.555189 8.056933 2.292439 18 6 0 0.538574 9.448494 2.268192 19 6 0 1.343668 10.156654 3.144544 20 6 0 2.093870 9.443094 4.035545 21 6 0 2.584516 7.821475 6.499730 22 6 0 2.229489 7.105357 7.620685 23 6 0 1.796172 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084646 6.438177 12.147069 27 6 0 0.722361 6.908532 13.395437 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744846 9.175775 12.537582 30 6 0 1.106558 8.695422 11.294145 31 6 0 0.175594 8.770776 14.882157 32 1 0 5.055360 8.089324 0.490444 33 1 0 4.634200 5.108361 3.353481 34 1 0 1.258251 6.267556 3.202148 35 1 0 -0.146297 9.934166 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648523 4.628800 9.985849 38 1 0 1.217828 5.374843 12.011996 39 1 0 0.573370 6.221109 14.214720 40 1 0 0.611234 10.235633 12.696379 41 1 0 1.258347 9.376609 10.470369 42 1 0 4.713461 8.545393 5.033823 43 1 0 5.020865 6.851122 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631691 8 N 5.302515 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320713 14.630157 11.545486 11.681201 11.608718 11 C 7.235835 5.126930 4.674483 4.576510 5.108183 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559281 6.029032 4.879373 4.869717 25 C 3.983313 9.786911 7.035961 6.335607 6.300965 26 C 4.663072 10.853552 8.384120 7.272154 7.203741 27 C 6.038597 12.030131 9.399863 8.609980 8.533376 28 C 6.743146 12.242448 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061831 8.380999 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551523 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227161 5.589708 6.057396 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189104 7.623824 5.177871 5.087102 38 H 4.369674 10.880055 8.761953 7.110181 7.027725 39 H 6.720190 12.879636 10.420691 9.387535 9.294446 40 H 7.134682 11.674701 8.199934 9.014104 8.994666 41 H 4.954286 9.394993 5.925353 6.578604 6.595307 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311256 13 C 3.585207 2.425809 1.439048 4.670152 12.093900 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715694 3.435967 5.579972 12.900093 17 C 4.757620 4.279874 4.388759 6.621079 13.697093 18 C 5.457350 4.463561 4.867596 6.861510 13.678159 19 C 5.528345 4.018031 4.466450 6.153797 12.905074 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438724 3.704821 4.818496 27 C 12.585976 11.655295 10.702922 4.843905 3.498978 28 C 12.976312 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045382 34 H 3.986574 4.119273 3.586220 5.785933 13.125073 35 H 6.247530 5.344449 5.863535 7.794849 14.368352 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655905 3.329687 7.685675 38 H 11.130236 10.506589 9.414457 4.059820 5.615680 39 H 13.390386 12.561767 11.559332 5.803116 3.480517 40 H 12.604765 11.152680 10.534826 4.841857 3.482036 41 H 10.143291 8.746358 8.095644 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937498 43 H 4.000112 3.234048 2.078033 4.612357 11.872698 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603829 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034235 6.989854 6.140868 7.021114 26 C 11.443660 10.009233 8.100968 7.267672 8.221862 27 C 12.702166 11.329648 9.336452 8.525510 9.416470 28 C 12.948794 11.758387 9.598532 8.809875 9.571105 29 C 11.978225 10.947590 8.687373 7.912677 8.567756 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923956 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599364 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429030 9.850328 8.137438 7.309233 8.353954 39 H 13.575326 12.117813 10.211579 9.408161 10.342643 40 H 12.356498 11.480361 9.142517 8.407966 8.942007 41 H 9.923312 9.026044 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082652 5.489165 4.282130 23 C 6.431171 7.629150 8.223985 7.788538 6.641301 24 C 6.545363 7.634423 7.998953 7.393603 6.290129 25 C 7.850297 8.852047 9.098702 8.430207 7.405381 26 C 8.961195 10.000721 10.341780 9.743697 8.708897 27 C 10.185883 11.163482 11.414936 10.771125 9.793499 28 C 10.427595 11.304056 11.386107 10.646316 9.752000 29 C 9.496608 10.307800 10.275081 9.463080 8.612547 30 C 8.173999 9.041150 9.075106 8.282960 7.363497 31 C 11.786417 12.615651 12.637371 11.876725 11.035433 32 H 4.728554 4.847656 5.040743 5.009467 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493293 9.166442 8.800771 7.666935 38 H 8.996766 10.104578 10.582898 10.075379 8.996772 39 H 11.060520 12.062809 12.374844 11.774153 10.784652 40 H 9.915995 10.629763 10.458105 9.580201 8.822493 41 H 7.515788 8.313514 8.234011 7.367731 6.489182 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455554 5.537750 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600943 6.241734 6.585044 7.952684 35 H 6.010987 7.081349 9.173815 8.918106 9.959506 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049762 5.868278 7.063602 43 H 2.812450 3.524697 5.229458 5.430416 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575747 10.926298 11.472350 10.771196 9.400288 34 H 8.948232 10.227471 10.608996 9.791407 8.449732 35 H 11.198930 12.228303 12.148239 11.020636 9.873368 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258748 9.408761 9.522631 8.511973 7.226610 43 H 7.750224 9.004298 9.370716 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994201 5.009013 3.572627 0.000000 35 H 13.357564 5.625493 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512157 5.828830 37 H 6.580221 10.665105 7.289208 6.989737 10.101448 38 H 4.566884 12.443521 9.311955 8.855055 11.466932 39 H 2.665426 14.557960 11.648823 11.033946 13.189387 40 H 2.667060 13.165931 11.391353 10.310417 11.146990 41 H 4.582931 10.755152 8.959042 7.905267 9.018645 42 H 10.845861 4.578994 3.826620 4.525709 6.122094 43 H 10.746829 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313440 4.946070 4.292225 0.000000 41 H 4.104118 4.788391 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424176 10.335934 8.854374 43 H 3.371640 6.048267 7.698199 9.818826 9.106248 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738127 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429027282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077116978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000053 -0.000029 0.000016 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2814 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1964 732. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001157 -0.000000199 -0.000000585 2 9 -0.000001779 0.000002786 0.000000632 3 9 0.000000882 -0.000000067 0.000000323 4 8 -0.000001527 0.000000070 -0.000000579 5 1 -0.000001753 0.000000691 -0.000000333 6 7 -0.000002480 -0.000000353 -0.000001196 7 7 -0.000000836 -0.000000582 -0.000000622 8 7 -0.000001327 -0.000000794 -0.000000943 9 7 0.000000653 -0.000000263 0.000000073 10 7 0.000003692 -0.000000765 0.000001051 11 6 -0.000001664 -0.000000380 -0.000000841 12 6 -0.000002098 -0.000000589 -0.000001012 13 6 -0.000000702 -0.000000915 -0.000000639 14 6 -0.000000752 -0.000000092 -0.000000236 15 6 -0.000000524 0.000000759 0.000000144 16 6 -0.000001274 0.000001435 0.000000158 17 6 -0.000001084 0.000002167 0.000000622 18 6 -0.000000240 0.000002092 0.000000948 19 6 0.000000459 0.000001338 0.000000872 20 6 0.000000370 0.000000837 0.000000496 21 6 0.000000053 -0.000000188 -0.000000177 22 6 -0.000000058 -0.000000241 -0.000000121 23 6 -0.000000541 -0.000000391 -0.000000397 24 6 0.000000337 -0.000000388 0.000000044 25 6 0.000001099 -0.000000429 0.000000188 26 6 0.000000854 -0.000000597 0.000000056 27 6 0.000001533 -0.000000649 0.000000267 28 6 0.000002450 -0.000000648 0.000000600 29 6 0.000002647 -0.000000487 0.000000822 30 6 0.000001993 -0.000000427 0.000000571 31 6 0.000003078 -0.000000676 0.000000930 32 1 -0.000001607 -0.000000240 -0.000000753 33 1 -0.000002614 -0.000000682 -0.000001337 34 1 -0.000001943 0.000001457 -0.000000058 35 1 -0.000000152 0.000002732 0.000001250 36 1 0.000000723 -0.000000172 0.000000201 37 1 -0.000000918 -0.000000434 -0.000000542 38 1 0.000000172 -0.000000660 -0.000000261 39 1 0.000001343 -0.000000785 0.000000154 40 1 0.000003362 -0.000000435 0.000001105 41 1 0.000002161 -0.000000295 0.000000699 42 1 0.000000030 -0.000001112 -0.000000531 43 1 -0.000000864 -0.000001426 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001155 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 226 out of a maximum of 236 All quantities 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= 3.41D-11 DEPred=-6.62D-12 R=-5.15D+00 Trust test=-5.15D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-8.34293824D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 0.00000 0.00000 3.03192 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00001 0.00001 1.75961 D21 -0.34794 0.00000 0.00000 0.00001 0.00001 -0.34793 D22 -2.44059 0.00000 0.00000 0.00001 0.00001 -2.44058 D23 -1.24438 -0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10583 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08829 0.00000 0.00000 0.00006 0.00006 -3.08822 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00007 0.00007 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.596444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233332 5.344307 7.762072 2 9 0 -0.192795 7.364515 1.408815 3 9 0 2.988642 10.101255 4.849802 4 8 0 2.753298 5.899694 5.089459 5 1 0 1.810208 5.708274 5.017221 6 7 0 4.879506 6.223219 1.535624 7 7 0 4.822767 8.231658 2.565766 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899190 7.717134 8.766761 10 7 0 -0.129054 9.168655 15.927190 11 6 0 4.929764 7.575331 1.428898 12 6 0 4.726988 6.045082 2.832381 13 6 0 4.435479 7.514587 4.850578 14 6 0 2.939398 7.292767 5.172214 15 6 0 2.056324 8.057336 4.144988 16 6 0 1.276532 7.346206 3.234050 17 6 0 0.555200 8.056955 2.292426 18 6 0 0.538595 9.448517 2.268182 19 6 0 1.343690 10.156668 3.144540 20 6 0 2.093882 9.443100 4.035543 21 6 0 2.584505 7.821474 6.499728 22 6 0 2.229474 7.105357 7.620682 23 6 0 1.796152 5.502946 9.373470 24 6 0 1.660161 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084715 6.438182 12.147086 27 6 0 0.722435 6.908536 13.395457 28 6 0 0.550629 8.280951 13.594279 29 6 0 0.744783 9.175769 12.537570 30 6 0 1.106490 8.695416 11.294131 31 6 0 0.175609 8.770773 14.882163 32 1 0 5.055388 8.089311 0.490456 33 1 0 4.634175 5.108348 3.353484 34 1 0 1.258243 6.267571 3.202135 35 1 0 -0.146268 9.934195 1.579233 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648493 4.628801 9.985845 38 1 0 1.217953 5.374854 12.012026 39 1 0 0.573501 6.221117 14.214754 40 1 0 0.611120 10.235621 12.696355 41 1 0 1.258224 9.376600 10.470341 42 1 0 4.713460 8.545377 5.033831 43 1 0 5.020849 6.851103 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094449 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801021 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657683 4.713120 4.189885 4.254702 10 N 9.320711 14.630181 11.545488 11.681202 11.608721 11 C 7.235835 5.126934 4.674488 4.576513 5.108188 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042425 2.343233 3.623847 2.777728 2.479381 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063958 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672469 4.150845 2.852210 2.984231 23 C 1.677169 8.417664 6.559729 4.407526 4.361108 24 C 2.557299 8.559296 6.029031 4.879373 4.869720 25 C 3.983313 9.786929 7.035960 6.335607 6.300969 26 C 4.663071 10.853598 8.384116 7.272155 7.203755 27 C 6.038596 12.030176 9.399859 8.609981 8.533389 28 C 6.743145 12.242469 9.258687 9.102423 9.042740 29 C 6.300893 11.314100 8.061836 8.380999 8.349509 30 C 4.997514 10.058772 6.859173 7.001856 6.986976 31 C 8.165206 13.551546 10.503885 10.525428 10.457911 32 H 8.268945 5.377001 5.227166 5.589711 6.057403 33 H 5.025472 5.672007 5.465882 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059595 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189119 7.623823 5.177872 5.087106 38 H 4.369672 10.880121 8.761943 7.110181 7.027748 39 H 6.720189 12.879698 10.420686 9.387536 9.294464 40 H 7.134681 11.674677 8.199942 9.014103 8.994654 41 H 4.954285 9.394956 5.925363 6.578603 6.595288 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520259 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093893 14 C 4.258255 3.349950 2.454880 3.766018 11.340365 15 C 4.259474 3.190225 2.854673 4.636940 12.034583 16 C 4.138499 3.715698 3.435967 5.579980 12.900108 17 C 4.757621 4.279879 4.388758 6.621088 13.697112 18 C 5.457352 4.463567 4.867597 6.861518 13.678179 19 C 5.528347 4.018037 4.466451 6.153802 12.905088 20 C 4.937299 3.327860 3.468025 5.039969 12.100746 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453265 7.934174 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353268 2.431061 5.370234 26 C 11.271636 10.439890 9.438705 3.704820 4.818496 27 C 12.585965 11.655281 10.702904 4.843904 3.498978 28 C 12.976309 11.827159 10.997161 5.043951 2.586979 29 C 12.118427 10.814720 10.087311 4.204672 3.500453 30 C 10.750621 9.497902 8.738882 2.823652 4.818274 31 C 14.378692 13.174991 12.377793 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986573 4.119276 3.586219 5.785941 13.125087 35 H 6.247532 5.344454 5.863536 7.794858 14.368375 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130215 10.506562 9.414425 4.059816 5.615680 39 H 13.390370 12.561746 11.559307 5.803115 3.480517 40 H 12.604777 11.152699 10.534842 4.841861 3.482035 41 H 10.143306 8.746381 8.095666 2.463098 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937491 43 H 4.000113 3.234046 2.078033 4.612349 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484914 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609750 4.707550 5.824913 24 C 8.969159 7.608755 5.669430 4.773103 5.746762 25 C 10.325551 9.034229 6.989847 6.140868 7.021121 26 C 11.443648 10.009217 8.100945 7.267669 8.221877 27 C 12.702156 11.329632 9.336431 8.525508 9.416484 28 C 12.948792 11.758382 9.598525 8.809875 9.571113 29 C 11.978233 10.947596 8.687382 7.912679 8.567757 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165929 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516596 5.651035 6.785041 38 H 11.429009 9.850300 8.137400 7.309227 8.353972 39 H 13.575310 12.117791 10.211549 9.408158 10.342661 40 H 12.356514 11.480374 9.142536 8.407971 8.942003 41 H 9.923330 9.026061 6.718912 5.936233 6.510569 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495403 5.665602 6.082658 5.489168 4.282132 23 C 6.431181 7.629162 8.223995 7.788545 6.641305 24 C 6.545373 7.634436 7.998964 7.393610 6.290134 25 C 7.850308 8.852061 9.098715 8.430217 7.405387 26 C 8.961223 10.000758 10.341814 9.743719 8.708909 27 C 10.185910 11.163518 11.414970 10.771148 9.793512 28 C 10.427608 11.304074 11.386124 10.646328 9.752008 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041142 9.075099 8.282956 7.363496 31 C 11.786431 12.615670 12.637390 11.876739 11.035442 32 H 4.728559 4.847663 5.040752 5.009475 4.813617 33 H 4.036836 5.143750 6.065371 6.029634 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287618 8.493305 9.166453 8.800777 7.666939 38 H 8.996806 10.104630 10.582946 10.075409 8.996787 39 H 11.060557 12.062858 12.374890 11.774183 10.784669 40 H 9.915982 10.629744 10.458087 9.580192 8.822491 41 H 7.515766 8.313483 8.233981 7.367712 6.489174 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667107 7.264844 8.713821 34 H 3.879137 4.600949 6.241744 6.585055 7.952696 35 H 6.010989 7.081355 9.173826 8.918118 9.959522 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183756 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179004 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049755 5.868270 7.063594 43 H 2.812448 3.524691 5.229447 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424553 13.664105 13.857841 12.841132 11.518705 33 H 9.575728 10.926280 11.472343 10.771199 9.400293 34 H 8.948261 10.227499 10.609009 9.791404 8.449726 35 H 11.198971 12.228344 12.148259 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864546 3.385280 2.139483 1.079659 42 H 8.258720 9.408736 9.522623 8.511985 7.226624 43 H 7.750188 9.004265 9.370704 8.570122 7.244703 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891959 4.154575 0.000000 34 H 11.994215 5.009017 3.572621 0.000000 35 H 13.357586 5.625502 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989749 10.101460 38 H 4.566885 12.443503 9.311925 8.855097 11.466990 39 H 2.665426 14.557947 11.648799 11.033984 13.189443 40 H 2.667060 13.165947 11.391363 10.310403 11.146968 41 H 4.582931 10.755170 8.959056 7.905244 9.018609 42 H 10.845853 4.578993 3.826620 4.525708 6.122093 43 H 10.746817 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201674 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531080 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424131 10.335898 8.854400 43 H 3.371640 6.048258 7.698142 9.818781 9.106273 41 42 43 41 H 0.000000 42 H 6.495015 0.000000 43 H 6.738164 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425731134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073820886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000060 0.000033 -0.000018 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2054 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001110 -0.000000309 -0.000000538 2 9 -0.000001789 0.000002790 0.000000671 3 9 0.000001006 0.000000051 0.000000406 4 8 -0.000001662 0.000000080 -0.000000591 5 1 -0.000001704 0.000000660 -0.000000367 6 7 -0.000002421 -0.000000415 -0.000001081 7 7 -0.000000975 -0.000000611 -0.000000660 8 7 -0.000001169 -0.000000677 -0.000000735 9 7 0.000000612 -0.000000315 0.000000156 10 7 0.000003656 -0.000000757 0.000001081 11 6 -0.000001629 -0.000000398 -0.000000819 12 6 -0.000002262 -0.000000616 -0.000001286 13 6 -0.000000615 -0.000000900 -0.000000764 14 6 -0.000000648 -0.000000026 -0.000000378 15 6 -0.000000549 0.000000705 0.000000148 16 6 -0.000001222 0.000001440 0.000000261 17 6 -0.000001101 0.000002047 0.000000561 18 6 -0.000000236 0.000002165 0.000000918 19 6 0.000000468 0.000001517 0.000000859 20 6 0.000000196 0.000000621 0.000000438 21 6 -0.000000014 -0.000000133 0.000000053 22 6 -0.000000119 -0.000000177 -0.000000152 23 6 -0.000000569 -0.000000341 -0.000000391 24 6 0.000000453 -0.000000356 -0.000000114 25 6 0.000001068 -0.000000499 0.000000215 26 6 0.000000854 -0.000000597 0.000000026 27 6 0.000001504 -0.000000718 0.000000263 28 6 0.000002405 -0.000000585 0.000000697 29 6 0.000002688 -0.000000468 0.000000782 30 6 0.000002002 -0.000000386 0.000000595 31 6 0.000003152 -0.000000711 0.000000847 32 1 -0.000001614 -0.000000237 -0.000000733 33 1 -0.000002583 -0.000000656 -0.000001340 34 1 -0.000001909 0.000001456 -0.000000038 35 1 -0.000000131 0.000002703 0.000001266 36 1 0.000000720 -0.000000221 0.000000172 37 1 -0.000000906 -0.000000412 -0.000000585 38 1 0.000000135 -0.000000632 -0.000000241 39 1 0.000001330 -0.000000777 0.000000137 40 1 0.000003376 -0.000000439 0.000001105 41 1 0.000002183 -0.000000306 0.000000708 42 1 0.000000032 -0.000001139 -0.000000532 43 1 -0.000000905 -0.000001422 -0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003656 RMS 0.000001156 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 0.000000027 Search for a local minimum. Step number 227 out of a maximum of 236 All quantities 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= -2.27D-11 DEPred=-8.60D-12 R= 2.64D+00 Trust test= 2.64D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.14728153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00001 -0.00001 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10583 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88674 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08822 -0.00000 0.00000 -0.00007 -0.00007 -3.08830 D80 0.05443 -0.00000 0.00000 -0.00007 -0.00007 0.05436 D81 0.06370 -0.00000 0.00000 -0.00008 -0.00008 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00207 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.198085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233364 5.344308 7.762078 2 9 0 -0.192808 7.364479 1.408838 3 9 0 2.988628 10.101257 4.849797 4 8 0 2.753323 5.899695 5.089464 5 1 0 1.810236 5.708266 5.017228 6 7 0 4.879505 6.223234 1.535617 7 7 0 4.822749 8.231675 2.565754 8 7 0 4.702747 7.230429 3.465408 9 7 0 1.899200 7.717134 8.766762 10 7 0 -0.129079 9.168659 15.927180 11 6 0 4.929745 7.575346 1.428887 12 6 0 4.727000 6.045098 2.832374 13 6 0 4.435488 7.514604 4.850571 14 6 0 2.939411 7.292770 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276532 7.346189 3.234064 17 6 0 0.555187 8.056929 2.292441 18 6 0 0.538570 9.448490 2.268194 19 6 0 1.343664 10.156652 3.144545 20 6 0 2.093868 9.443093 4.035545 21 6 0 2.584518 7.821476 6.499730 22 6 0 2.229492 7.105357 7.620685 23 6 0 1.796176 5.502946 9.373474 24 6 0 1.660173 6.848507 9.749191 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084634 6.438176 12.147066 27 6 0 0.722348 6.908531 13.395433 28 6 0 0.550619 8.280954 13.594274 29 6 0 0.744857 9.175777 12.537585 30 6 0 1.106570 8.695423 11.294148 31 6 0 0.175592 8.770776 14.882155 32 1 0 5.055355 8.089326 0.490442 33 1 0 4.634205 5.108363 3.353480 34 1 0 1.258253 6.267553 3.202151 35 1 0 -0.146303 9.934161 1.579248 36 1 0 2.592009 8.895556 6.618912 37 1 0 1.648528 4.628800 9.985850 38 1 0 1.217805 5.374841 12.011991 39 1 0 0.573346 6.221108 14.214714 40 1 0 0.611255 10.235635 12.696384 41 1 0 1.258369 9.376611 10.470374 42 1 0 4.713461 8.545396 5.033821 43 1 0 5.020868 6.851125 5.483612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094438 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631690 8 N 5.302516 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657670 4.713122 4.189885 4.254700 10 N 9.320713 14.630153 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568780 5.288831 4.852253 3.001832 3.659857 13 C 4.246929 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524943 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777727 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809964 18 C 7.063950 2.369917 3.618503 5.045656 4.812858 19 C 6.728434 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417647 6.559730 4.407526 4.361104 24 C 2.557299 8.559278 6.029033 4.879372 4.869716 25 C 3.983314 9.786908 7.035961 6.335607 6.300965 26 C 4.663072 10.853544 8.384121 7.272154 7.203739 27 C 6.038598 12.030123 9.399863 8.609979 8.533374 28 C 6.743147 12.242444 9.258686 9.102422 9.042736 29 C 6.300894 11.314107 8.061830 8.380999 8.349517 30 C 4.997515 10.058784 6.859167 7.001857 6.986986 31 C 8.165208 13.551519 10.503883 10.525427 10.457907 32 H 8.268944 5.376994 5.227160 5.589707 6.057395 33 H 5.025479 5.672014 5.465883 2.679097 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977876 35 H 8.059586 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189101 7.623824 5.177870 5.087101 38 H 4.369674 10.880043 8.761954 7.110181 7.027720 39 H 6.720190 12.879625 10.420692 9.387534 9.294442 40 H 7.134682 11.674705 8.199932 9.014104 8.994668 41 H 4.954286 9.395000 5.925352 6.578604 6.595310 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183983 1.351396 0.000000 9 N 7.962627 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505519 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437968 12 C 1.317790 2.204852 1.343997 6.783002 14.311257 13 C 3.585207 2.425809 1.439048 4.670153 12.093901 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190220 2.854673 4.636934 12.034572 16 C 4.138499 3.715694 3.435968 5.579970 12.900091 17 C 4.757620 4.279873 4.388759 6.621077 13.697089 18 C 5.457350 4.463560 4.867596 6.861508 13.678156 19 C 5.528345 4.018030 4.466450 6.153796 12.905071 20 C 4.937298 3.327854 3.468024 5.039965 12.100735 21 C 5.697698 4.544679 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752105 24 C 8.844086 7.969743 6.992070 1.332971 6.837549 25 C 10.264089 9.270739 8.353275 2.431061 5.370234 26 C 11.271650 10.439908 9.438728 3.704821 4.818496 27 C 12.585978 11.655297 10.702925 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118421 10.814709 10.087302 4.204670 3.500453 30 C 10.750614 9.497890 8.738871 2.823649 4.818274 31 C 14.378695 13.174993 12.377800 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986574 4.119273 3.586220 5.785931 13.125070 35 H 6.247529 5.344448 5.863535 7.794847 14.368348 36 H 6.181734 4.673866 4.143966 2.545963 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685676 38 H 11.130240 10.506594 9.414462 4.059820 5.615679 39 H 13.390389 12.561771 11.559337 5.803117 3.480517 40 H 12.604763 11.152677 10.534822 4.841857 3.482036 41 H 10.143289 8.746353 8.095640 2.463092 5.634269 42 H 4.202076 2.490326 2.046747 4.747729 11.937500 43 H 4.000112 3.234048 2.078033 4.612359 11.872700 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081316 3.709437 3.552529 2.554301 1.394127 17 C 4.484908 4.662940 4.679196 3.815961 2.384400 18 C 4.847218 5.426263 5.059106 4.341026 2.785909 19 C 4.739894 5.333788 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564749 2.556191 3.607861 23 C 8.788092 7.188160 5.609758 4.707550 5.824907 24 C 8.969161 7.608761 5.669439 4.773104 5.746756 25 C 10.325552 9.034236 6.989855 6.140868 7.021113 26 C 11.443662 10.009236 8.100972 7.267672 8.221860 27 C 12.702168 11.329650 9.336456 8.525510 9.416467 28 C 12.948794 11.758388 9.598533 8.809875 9.571104 29 C 11.978223 10.947589 8.687372 7.912676 8.567756 30 C 10.639296 9.577753 7.348178 6.542538 7.240138 31 C 14.318571 13.165936 10.970751 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199107 4.727680 33 H 3.142835 1.075934 2.840909 3.309344 3.996043 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599363 6.359576 6.127692 5.422913 3.867443 36 H 5.843314 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516602 5.651035 6.785035 38 H 11.429034 9.850333 8.137444 7.309234 8.353950 39 H 13.575329 12.117817 10.211584 9.408162 10.342639 40 H 12.356496 11.480359 9.142513 8.407965 8.942008 41 H 9.923308 9.026041 6.718880 5.936226 6.510581 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082651 5.489164 4.282129 23 C 6.431169 7.629148 8.223983 7.788537 6.641300 24 C 6.545361 7.634421 7.998951 7.393602 6.290128 25 C 7.850295 8.852045 9.098699 8.430206 7.405380 26 C 8.961190 10.000715 10.341774 9.743693 8.708895 27 C 10.185878 11.163476 11.414930 10.771121 9.793497 28 C 10.427593 11.304053 11.386104 10.646314 9.751999 29 C 9.496608 10.307801 10.275082 9.463080 8.612547 30 C 8.174000 9.041152 9.075108 8.282961 7.363497 31 C 11.786414 12.615648 12.637368 11.876723 11.035432 32 H 4.728553 4.847655 5.040742 5.009465 4.813610 33 H 4.036842 5.143756 6.065375 6.029638 5.070346 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287606 8.493291 9.166440 8.800770 7.666934 38 H 8.996759 10.104568 10.582890 10.075374 8.996769 39 H 11.060514 12.062801 12.374835 11.774148 10.784649 40 H 9.915997 10.629766 10.458108 9.580203 8.822494 41 H 7.515792 8.313520 8.234017 7.367735 6.489184 42 H 4.060752 5.004498 5.088614 4.185815 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551547 1.467575 0.000000 26 C 6.004629 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960500 3.745548 2.413854 30 C 5.092598 4.157354 3.788992 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632611 5.289581 6.667115 7.264852 8.713829 34 H 3.879135 4.600942 6.241732 6.585042 7.952682 35 H 6.010986 7.081347 9.173812 8.918103 9.959504 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856088 5.044668 4.638504 3.393213 40 H 6.936890 6.179000 5.902891 4.610728 3.394510 41 H 4.465773 3.771260 4.061737 2.659485 2.142594 42 H 2.684278 3.864670 6.049763 5.868279 7.063604 43 H 2.812450 3.524698 5.229460 5.430417 6.752148 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424564 13.664114 13.857841 12.841121 11.518694 33 H 9.575750 10.926301 11.472352 10.771195 9.400287 34 H 8.948227 10.227466 10.608994 9.791408 8.449733 35 H 11.198923 12.228296 12.148235 11.020637 9.873370 36 H 6.234692 7.305145 7.293880 6.206543 4.909625 37 H 2.874486 4.204789 5.250177 5.291784 4.306134 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258753 9.408765 9.522632 8.511971 7.226608 43 H 7.750231 9.004304 9.370718 8.570110 7.244687 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994198 5.009012 3.572628 0.000000 35 H 13.357560 5.625491 7.020646 4.248599 0.000000 36 H 8.610217 6.654038 5.401522 4.512157 5.828830 37 H 6.580222 10.665105 7.289209 6.989735 10.101446 38 H 4.566884 12.443524 9.311960 8.855047 11.466922 39 H 2.665426 14.557963 11.648827 11.033939 13.189376 40 H 2.667060 13.165928 11.391351 10.310419 11.146994 41 H 4.582931 10.755149 8.959039 7.905271 9.018652 42 H 10.845862 4.578994 3.826620 4.525710 6.122094 43 H 10.746831 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644863 2.446116 0.000000 40 H 6.531069 6.313441 4.946070 4.292225 0.000000 41 H 4.104116 4.788392 4.288635 4.944344 2.472205 42 H 2.671270 7.018271 8.424184 10.335940 8.854370 43 H 3.371640 6.048268 7.698209 9.818835 9.106243 41 42 43 41 H 0.000000 42 H 6.494973 0.000000 43 H 6.738120 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429587727 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077677413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000071 -0.000039 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2239 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2333 1509. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001164 -0.000000181 -0.000000591 2 9 -0.000001778 0.000002786 0.000000626 3 9 0.000000859 -0.000000089 0.000000305 4 8 -0.000001505 0.000000069 -0.000000577 5 1 -0.000001761 0.000000696 -0.000000328 6 7 -0.000002490 -0.000000343 -0.000001215 7 7 -0.000000814 -0.000000578 -0.000000617 8 7 -0.000001351 -0.000000813 -0.000000975 9 7 0.000000660 -0.000000254 0.000000060 10 7 0.000003698 -0.000000766 0.000001047 11 6 -0.000001669 -0.000000376 -0.000000845 12 6 -0.000002072 -0.000000585 -0.000000969 13 6 -0.000000716 -0.000000918 -0.000000619 14 6 -0.000000769 -0.000000103 -0.000000215 15 6 -0.000000522 0.000000771 0.000000143 16 6 -0.000001282 0.000001434 0.000000141 17 6 -0.000001081 0.000002186 0.000000632 18 6 -0.000000240 0.000002080 0.000000953 19 6 0.000000459 0.000001307 0.000000875 20 6 0.000000400 0.000000874 0.000000510 21 6 0.000000063 -0.000000196 -0.000000214 22 6 -0.000000049 -0.000000252 -0.000000118 23 6 -0.000000537 -0.000000398 -0.000000398 24 6 0.000000317 -0.000000395 0.000000071 25 6 0.000001105 -0.000000418 0.000000183 26 6 0.000000855 -0.000000596 0.000000061 27 6 0.000001537 -0.000000636 0.000000268 28 6 0.000002457 -0.000000658 0.000000584 29 6 0.000002640 -0.000000491 0.000000830 30 6 0.000001991 -0.000000434 0.000000568 31 6 0.000003067 -0.000000671 0.000000940 32 1 -0.000001605 -0.000000241 -0.000000757 33 1 -0.000002618 -0.000000686 -0.000001336 34 1 -0.000001948 0.000001457 -0.000000062 35 1 -0.000000156 0.000002736 0.000001247 36 1 0.000000724 -0.000000164 0.000000206 37 1 -0.000000920 -0.000000438 -0.000000535 38 1 0.000000178 -0.000000665 -0.000000264 39 1 0.000001346 -0.000000786 0.000000157 40 1 0.000003360 -0.000000434 0.000001105 41 1 0.000002157 -0.000000293 0.000000698 42 1 0.000000029 -0.000001108 -0.000000531 43 1 -0.000000857 -0.000001427 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000032 Search for a local minimum. Step number 228 out of a maximum of 236 All quantities 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= 1.18D-11 DEPred=-1.20D-11 R=-9.87D-01 Trust test=-9.87D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.57998396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46048 0.53952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 -0.00000 0.00000 -0.00000 3.33862 R2 3.16939 0.00000 -0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 -0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 -0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 -0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 -0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 -0.00000 0.00000 2.51895 R15 2.19014 -0.00000 -0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 -0.00000 0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 -0.00000 0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 -0.00000 0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 -0.00000 0.00000 0.00000 2.58130 R31 2.60166 0.00000 -0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 -0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 0.00000 2.03612 R35 2.77332 -0.00000 -0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 0.00000 2.64015 R37 2.64205 -0.00000 -0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R40 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 -0.00000 0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 -0.00000 0.00000 1.55283 A2 1.90694 -0.00000 -0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 -0.00000 0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 -0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 -0.00000 0.00000 -0.00000 2.25349 A8 1.95726 0.00000 -0.00000 0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 -0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 -0.00000 0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 -0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 -0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 -0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 -0.00000 0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 -0.00000 0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 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0.00000 0.07831 D59 3.13601 -0.00000 -0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 -0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 -0.00000 0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 -0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 0.00000 0.08692 D66 -3.01159 0.00000 -0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 -0.00000 0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 -0.00000 0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 -0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 -0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 -0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 -0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 -0.00000 0.00000 0.00189 D76 3.13371 -0.00000 -0.00000 0.00000 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-0.00383 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D97 3.13937 -0.00000 -0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 -0.00000 0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 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 0.000026 0.000004 NO Predicted change in Energy=-1.166420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233347 5.344308 7.762075 2 9 0 -0.192801 7.364498 1.408826 3 9 0 2.988635 10.101256 4.849800 4 8 0 2.753309 5.899694 5.089461 5 1 0 1.810221 5.708270 5.017224 6 7 0 4.879506 6.223226 1.535621 7 7 0 4.822759 8.231666 2.565760 8 7 0 4.702745 7.230420 3.465413 9 7 0 1.899195 7.717134 8.766761 10 7 0 -0.129066 9.168657 15.927185 11 6 0 4.929755 7.575338 1.428893 12 6 0 4.726994 6.045090 2.832378 13 6 0 4.435483 7.514595 4.850575 14 6 0 2.939404 7.292769 5.172214 15 6 0 2.056324 8.057332 4.144991 16 6 0 1.276532 7.346198 3.234056 17 6 0 0.555194 8.056943 2.292433 18 6 0 0.538583 9.448504 2.268188 19 6 0 1.343678 10.156661 3.144542 20 6 0 2.093876 9.443097 4.035544 21 6 0 2.584511 7.821475 6.499729 22 6 0 2.229482 7.105357 7.620683 23 6 0 1.796163 5.502946 9.373472 24 6 0 1.660167 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084677 6.438179 12.147077 27 6 0 0.722395 6.908534 13.395446 28 6 0 0.550624 8.280953 13.594276 29 6 0 0.744817 9.175772 12.537577 30 6 0 1.106527 8.695419 11.294139 31 6 0 0.175601 8.770774 14.882160 32 1 0 5.055373 8.089318 0.490450 33 1 0 4.634189 5.108355 3.353482 34 1 0 1.258248 6.267563 3.202142 35 1 0 -0.146284 9.934179 1.579240 36 1 0 2.592006 8.895555 6.618912 37 1 0 1.648509 4.628801 9.985847 38 1 0 1.217885 5.374848 12.012010 39 1 0 0.573430 6.221113 14.214736 40 1 0 0.611182 10.235628 12.696368 41 1 0 1.258291 9.376605 10.470356 42 1 0 4.713460 8.545386 5.033827 43 1 0 5.020858 6.851113 5.483617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094444 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801019 4.446990 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440431 4.153934 4.669823 7 N 6.484102 5.219800 3.475085 4.011206 4.631693 8 N 5.302514 5.311675 3.618895 2.865077 3.618253 9 N 2.598337 7.657677 4.713121 4.189885 4.254701 10 N 9.320712 14.630168 11.545487 11.681201 11.608719 11 C 7.235835 5.126932 4.674485 4.576512 5.108185 12 C 5.568777 5.288829 4.852254 3.001832 3.659858 13 C 4.246926 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524946 3.609041 2.354482 2.456260 2.517826 16 C 5.042421 2.343233 3.623847 2.777728 2.479379 17 C 6.331790 1.348976 4.079336 4.160384 3.809966 18 C 7.063954 2.369917 3.618503 5.045656 4.812859 19 C 6.728437 3.629001 2.369992 4.887897 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817180 2.843059 2.389684 2.694991 22 C 1.766720 6.672464 4.150846 2.852210 2.984231 23 C 1.677169 8.417656 6.559730 4.407526 4.361107 24 C 2.557299 8.559288 6.029032 4.879373 4.869718 25 C 3.983313 9.786919 7.035961 6.335607 6.300967 26 C 4.663072 10.853573 8.384118 7.272155 7.203748 27 C 6.038597 12.030152 9.399861 8.609980 8.533382 28 C 6.743146 12.242458 9.258686 9.102422 9.042738 29 C 6.300894 11.314103 8.061833 8.380999 8.349512 30 C 4.997514 10.058778 6.859170 7.001857 6.986981 31 C 8.165207 13.551533 10.503884 10.525428 10.457909 32 H 8.268945 5.376998 5.227163 5.589710 6.057399 33 H 5.025475 5.672010 5.465883 2.679095 3.332076 34 H 4.753546 2.554367 4.517325 2.435674 1.977879 35 H 8.059591 2.575745 4.533453 6.083285 5.788432 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408142 9.189111 7.623824 5.177871 5.087104 38 H 4.369673 10.880085 8.761948 7.110181 7.027735 39 H 6.720189 12.879665 10.420689 9.387535 9.294454 40 H 7.134682 11.674690 8.199938 9.014104 8.994660 41 H 4.954286 9.394976 5.925358 6.578603 6.595298 42 H 4.882745 6.213415 2.330154 3.293170 4.059347 43 H 3.902826 6.636997 3.885239 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016734 0.000000 10 N 15.520260 14.280273 13.505515 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783000 14.311253 13 C 3.585207 2.425809 1.439048 4.670150 12.093896 14 C 4.258254 3.349949 2.454880 3.766018 11.340364 15 C 4.259473 3.190223 2.854673 4.636937 12.034578 16 C 4.138499 3.715696 3.435967 5.579976 12.900100 17 C 4.757620 4.279876 4.388759 6.621083 13.697102 18 C 5.457351 4.463564 4.867596 6.861514 13.678168 19 C 5.528346 4.018034 4.466450 6.153799 12.905080 20 C 4.937299 3.327857 3.468024 5.039967 12.100741 21 C 5.697699 4.544680 3.747444 2.370650 9.902289 22 C 6.695429 5.791883 4.837246 1.340469 8.877946 23 C 8.453266 7.934175 6.807169 2.298117 7.752103 24 C 8.844085 7.969741 6.992067 1.332971 6.837549 25 C 10.264087 9.270737 8.353271 2.431061 5.370234 26 C 11.271642 10.439898 9.438716 3.704821 4.818496 27 C 12.585971 11.655289 10.702914 4.843905 3.498978 28 C 12.976310 11.827161 10.997164 5.043950 2.586979 29 C 12.118424 10.814715 10.087306 4.204671 3.500453 30 C 10.750618 9.497897 8.738877 2.823650 4.818274 31 C 14.378693 13.174992 12.377796 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602235 14.045378 34 H 3.986574 4.119274 3.586219 5.785936 13.125080 35 H 6.247531 5.344451 5.863535 7.794853 14.368363 36 H 6.181734 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685673 38 H 11.130226 10.506577 9.414442 4.059818 5.615680 39 H 13.390379 12.561757 11.559321 5.803116 3.480517 40 H 12.604770 11.152689 10.534833 4.841859 3.482035 41 H 10.143298 8.746368 8.095654 2.463095 5.634269 42 H 4.202076 2.490325 2.046747 4.747725 11.937495 43 H 4.000112 3.234047 2.078033 4.612354 11.872693 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983229 3.592290 2.540238 1.555498 0.000000 16 C 4.081318 3.709436 3.552529 2.554301 1.394127 17 C 4.484911 4.662940 4.679196 3.815961 2.384400 18 C 4.847222 5.426263 5.059106 4.341026 2.785909 19 C 4.739897 5.333787 4.410252 3.854825 2.432271 20 C 4.280814 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424748 22 C 6.771309 5.503599 3.564747 2.556191 3.607863 23 C 8.788091 7.188157 5.609754 4.707550 5.824910 24 C 8.969160 7.608758 5.669434 4.773104 5.746759 25 C 10.325551 9.034232 6.989851 6.140868 7.021117 26 C 11.443654 10.009226 8.100957 7.267671 8.221869 27 C 12.702162 11.329641 9.336443 8.525509 9.416476 28 C 12.948793 11.758384 9.598529 8.809875 9.571109 29 C 11.978228 10.947593 8.687377 7.912678 8.567756 30 C 10.639302 9.577757 7.348184 6.542540 7.240137 31 C 14.318570 13.165932 10.970746 10.203242 10.923960 32 H 1.077326 3.125913 4.441313 5.199109 4.727684 33 H 3.142835 1.075934 2.840909 3.309342 3.996040 34 H 4.281899 3.495486 3.790415 2.785412 2.174664 35 H 5.599367 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915495 6.516599 5.651035 6.785038 38 H 11.429020 9.850315 8.137420 7.309230 8.353962 39 H 13.575319 12.117803 10.211565 9.408160 10.342651 40 H 12.356505 11.480367 9.142526 8.407968 8.942005 41 H 9.923320 9.026052 6.718897 5.936229 6.510575 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549833 4.677063 4.973830 4.272007 2.990417 22 C 4.495399 5.665599 6.082655 5.489166 4.282131 23 C 6.431175 7.629156 8.223989 7.788541 6.641303 24 C 6.545367 7.634429 7.998958 7.393607 6.290131 25 C 7.850302 8.852054 9.098708 8.430212 7.405384 26 C 8.961207 10.000738 10.341795 9.743707 8.708903 27 C 10.185895 11.163499 11.414952 10.771135 9.793505 28 C 10.427601 11.304064 11.386115 10.646322 9.752004 29 C 9.496607 10.307798 10.275080 9.463080 8.612548 30 C 8.173997 9.041147 9.075103 8.282958 7.363497 31 C 11.786423 12.615660 12.637380 11.876732 11.035437 32 H 4.728556 4.847659 5.040747 5.009470 4.813614 33 H 4.036839 5.143753 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287613 8.493299 9.166447 8.800774 7.666936 38 H 8.996784 10.104601 10.582920 10.075393 8.996778 39 H 11.060537 12.062832 12.374865 11.774167 10.784660 40 H 9.915989 10.629754 10.458097 9.580197 8.822492 41 H 7.515778 8.313500 8.233998 7.367722 6.489178 42 H 4.060751 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716348 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455556 5.537751 4.960498 3.745548 2.413854 30 C 5.092601 4.157355 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606858 5.678594 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632609 5.289578 6.667111 7.264848 8.713824 34 H 3.879136 4.600946 6.241739 6.585049 7.952689 35 H 6.010988 7.081351 9.173820 8.918112 9.959514 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933764 38 H 6.183760 4.827187 2.704200 2.736355 2.159499 39 H 8.131847 6.856086 5.044668 4.638504 3.393213 40 H 6.936894 6.179002 5.902889 4.610728 3.394510 41 H 4.465778 3.771262 4.061736 2.659486 2.142594 42 H 2.684277 3.864668 6.049759 5.868274 7.063599 43 H 2.812449 3.524694 5.229453 5.430410 6.752141 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424558 13.664109 13.857841 12.841127 11.518700 33 H 9.575738 10.926290 11.472347 10.771197 9.400290 34 H 8.948245 10.227484 10.609002 9.791406 8.449729 35 H 11.198949 12.228322 12.148248 11.020634 9.873364 36 H 6.234689 7.305143 7.293880 6.206547 4.909629 37 H 2.874486 4.204787 5.250174 5.291780 4.306130 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258735 9.408749 9.522627 8.511978 7.226617 43 H 7.750208 9.004283 9.370711 8.570117 7.244695 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891963 4.154575 0.000000 34 H 11.994207 5.009015 3.572624 0.000000 35 H 13.357574 5.625497 7.020644 4.248599 0.000000 36 H 8.610218 6.654040 5.401521 4.512158 5.828830 37 H 6.580219 10.665106 7.289206 6.989743 10.101454 38 H 4.566884 12.443513 9.311941 8.855074 11.466959 39 H 2.665426 14.557954 11.648812 11.033963 13.189412 40 H 2.667060 13.165938 11.391358 10.310411 11.146980 41 H 4.582931 10.755161 8.959048 7.905257 9.018629 42 H 10.845858 4.578993 3.826620 4.525709 6.122094 43 H 10.746823 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585522 2.201672 0.000000 39 H 8.302038 4.644863 2.446117 0.000000 40 H 6.531075 6.313437 4.946070 4.292225 0.000000 41 H 4.104124 4.788389 4.288635 4.944345 2.472205 42 H 2.671269 7.018267 8.424155 10.335917 8.854386 43 H 3.371640 6.048263 7.698173 9.818805 9.106259 41 42 43 41 H 0.000000 42 H 6.494996 0.000000 43 H 6.738144 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0427487141 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0075576863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000038 0.000021 -0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1920 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3221 1115. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001135 -0.000000247 -0.000000556 2 9 -0.000001784 0.000002787 0.000000650 3 9 0.000000960 0.000000005 0.000000378 4 8 -0.000001591 0.000000077 -0.000000583 5 1 -0.000001732 0.000000673 -0.000000350 6 7 -0.000002453 -0.000000381 -0.000001140 7 7 -0.000000903 -0.000000601 -0.000000637 8 7 -0.000001252 -0.000000737 -0.000000847 9 7 0.000000634 -0.000000278 0.000000101 10 7 0.000003672 -0.000000759 0.000001070 11 6 -0.000001647 -0.000000390 -0.000000830 12 6 -0.000002173 -0.000000598 -0.000001143 13 6 -0.000000662 -0.000000909 -0.000000702 14 6 -0.000000706 -0.000000043 -0.000000305 15 6 -0.000000535 0.000000707 0.000000149 16 6 -0.000001239 0.000001440 0.000000219 17 6 -0.000001091 0.000002117 0.000000592 18 6 -0.000000238 0.000002129 0.000000936 19 6 0.000000448 0.000001441 0.000000847 20 6 0.000000273 0.000000708 0.000000458 21 6 0.000000021 -0.000000163 -0.000000075 22 6 -0.000000087 -0.000000216 -0.000000134 23 6 -0.000000550 -0.000000377 -0.000000403 24 6 0.000000392 -0.000000378 -0.000000031 25 6 0.000001083 -0.000000459 0.000000203 26 6 0.000000848 -0.000000604 0.000000054 27 6 0.000001510 -0.000000655 0.000000271 28 6 0.000002423 -0.000000614 0.000000666 29 6 0.000002667 -0.000000492 0.000000826 30 6 0.000002000 -0.000000395 0.000000585 31 6 0.000003127 -0.000000710 0.000000844 32 1 -0.000001610 -0.000000238 -0.000000744 33 1 -0.000002598 -0.000000671 -0.000001338 34 1 -0.000001927 0.000001461 -0.000000049 35 1 -0.000000139 0.000002716 0.000001262 36 1 0.000000722 -0.000000198 0.000000189 37 1 -0.000000913 -0.000000424 -0.000000560 38 1 0.000000152 -0.000000649 -0.000000255 39 1 0.000001335 -0.000000781 0.000000139 40 1 0.000003374 -0.000000439 0.000001102 41 1 0.000002176 -0.000000300 0.000000702 42 1 0.000000031 -0.000001127 -0.000000531 43 1 -0.000000882 -0.000001425 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003672 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000007 Search for a local minimum. Step number 229 out of a maximum of 236 All quantities 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= 2.27D-12 DEPred=-1.17D-11 R=-1.95D-01 Trust test=-1.95D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.21008132D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 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 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 -0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 -0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 -0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 -0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44059 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 -0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 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0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94373 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24535 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13309 0.00000 0.00000 -0.00000 -0.00000 -3.13309 D78 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08826 -0.00000 0.00000 -0.00003 -0.00003 -3.08828 D80 0.05440 -0.00000 0.00000 -0.00003 -0.00003 0.05437 D81 0.06367 -0.00000 0.00000 -0.00003 -0.00003 0.06364 D82 -3.07686 -0.00000 0.00000 -0.00003 -0.00003 -3.07689 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.551331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233357 5.344308 7.762077 2 9 0 -0.192805 7.364485 1.408834 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753318 5.899695 5.089463 5 1 0 1.810231 5.708267 5.017227 6 7 0 4.879506 6.223232 1.535618 7 7 0 4.822753 8.231672 2.565756 8 7 0 4.702747 7.230426 3.465410 9 7 0 1.899198 7.717134 8.766762 10 7 0 -0.129074 9.168659 15.927182 11 6 0 4.929749 7.575344 1.428889 12 6 0 4.726998 6.045096 2.832376 13 6 0 4.435486 7.514601 4.850572 14 6 0 2.939408 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234061 17 6 0 0.555189 8.056933 2.292438 18 6 0 0.538574 9.448495 2.268192 19 6 0 1.343668 10.156655 3.144544 20 6 0 2.093870 9.443094 4.035544 21 6 0 2.584515 7.821475 6.499730 22 6 0 2.229488 7.105357 7.620684 23 6 0 1.796171 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084648 6.438177 12.147069 27 6 0 0.722363 6.908532 13.395438 28 6 0 0.550621 8.280954 13.594275 29 6 0 0.744845 9.175775 12.537582 30 6 0 1.106556 8.695422 11.294145 31 6 0 0.175596 8.770776 14.882157 32 1 0 5.055362 8.089324 0.490445 33 1 0 4.634199 5.108361 3.353481 34 1 0 1.258251 6.267556 3.202147 35 1 0 -0.146297 9.934166 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648521 4.628800 9.985849 38 1 0 1.217831 5.374844 12.011997 39 1 0 0.573374 6.221109 14.214721 40 1 0 0.611232 10.235633 12.696379 41 1 0 1.258344 9.376609 10.470368 42 1 0 4.713460 8.545393 5.033824 43 1 0 5.020864 6.851121 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214966 0.000000 5 H 2.801018 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219799 3.475083 4.011206 4.631692 8 N 5.302515 5.311676 3.618894 2.865077 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320712 14.630159 11.545486 11.681201 11.608718 11 C 7.235836 5.126931 4.674484 4.576511 5.108183 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769678 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777728 2.479378 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887897 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559282 6.029032 4.879373 4.869717 25 C 3.983313 9.786913 7.035961 6.335607 6.300966 26 C 4.663072 10.853554 8.384120 7.272155 7.203742 27 C 6.038597 12.030133 9.399862 8.609980 8.533376 28 C 6.743146 12.242450 9.258686 9.102422 9.042737 29 C 6.300894 11.314106 8.061831 8.381000 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551525 10.503884 10.525427 10.457908 32 H 8.268945 5.376996 5.227161 5.589709 6.057397 33 H 5.025478 5.672012 5.465883 2.679096 3.332077 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189105 7.623824 5.177871 5.087102 38 H 4.369674 10.880057 8.761952 7.110181 7.027725 39 H 6.720190 12.879639 10.420691 9.387535 9.294446 40 H 7.134682 11.674701 8.199934 9.014104 8.994666 41 H 4.954286 9.394993 5.925354 6.578604 6.595307 42 H 4.882747 6.213416 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636935 12.034575 16 C 4.138499 3.715695 3.435968 5.579972 12.900094 17 C 4.757621 4.279875 4.388759 6.621079 13.697094 18 C 5.457351 4.463563 4.867597 6.861510 13.678160 19 C 5.528346 4.018032 4.466450 6.153797 12.905074 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353273 2.431061 5.370234 26 C 11.271648 10.439904 9.438724 3.704821 4.818496 27 C 12.585976 11.655294 10.702921 4.843905 3.498978 28 C 12.976311 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045381 34 H 3.986574 4.119274 3.586220 5.785933 13.125074 35 H 6.247531 5.344450 5.863536 7.794849 14.368353 36 H 6.181734 4.673867 4.143965 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685675 38 H 11.130235 10.506588 9.414455 4.059820 5.615680 39 H 13.390386 12.561766 11.559331 5.803116 3.480517 40 H 12.604765 11.152680 10.534826 4.841858 3.482036 41 H 10.143292 8.746358 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000112 3.234047 2.078033 4.612357 11.872697 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081318 3.709437 3.552529 2.554301 1.394127 17 C 4.484910 4.662940 4.679196 3.815961 2.384400 18 C 4.847220 5.426263 5.059107 4.341026 2.785909 19 C 4.739896 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034234 6.989853 6.140868 7.021115 26 C 11.443659 10.009233 8.100967 7.267672 8.221863 27 C 12.702166 11.329647 9.336451 8.525510 9.416470 28 C 12.948794 11.758387 9.598531 8.809875 9.571106 29 C 11.978225 10.947590 8.687373 7.912677 8.567757 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165934 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599366 6.359577 6.127692 5.422913 3.867443 36 H 5.843315 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429029 9.850327 8.137436 7.309233 8.353954 39 H 13.575326 12.117812 10.211578 9.408161 10.342643 40 H 12.356499 11.480361 9.142517 8.407966 8.942008 41 H 9.923312 9.026045 6.718885 5.936227 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082653 5.489165 4.282130 23 C 6.431171 7.629151 8.223985 7.788538 6.641301 24 C 6.545363 7.634424 7.998953 7.393603 6.290129 25 C 7.850297 8.852048 9.098702 8.430208 7.405381 26 C 8.961196 10.000723 10.341781 9.743697 8.708897 27 C 10.185884 11.163484 11.414937 10.771126 9.793500 28 C 10.427596 11.304058 11.386108 10.646316 9.752000 29 C 9.496609 10.307801 10.275082 9.463080 8.612548 30 C 8.174000 9.041151 9.075106 8.282960 7.363497 31 C 11.786418 12.615652 12.637372 11.876726 11.035434 32 H 4.728555 4.847657 5.040745 5.009468 4.813612 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287609 8.493294 9.166443 8.800771 7.666935 38 H 8.996767 10.104579 10.582900 10.075380 8.996772 39 H 11.060522 12.062811 12.374845 11.774154 10.784653 40 H 9.915995 10.629763 10.458105 9.580202 8.822494 41 H 7.515788 8.313514 8.234011 7.367731 6.489182 42 H 4.060752 5.004498 5.088614 4.185815 2.943583 43 H 4.396091 5.619594 6.097230 5.469879 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264851 8.713827 34 H 3.879135 4.600944 6.241735 6.585045 7.952685 35 H 6.010987 7.081349 9.173815 8.918106 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771261 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868277 7.063602 43 H 2.812450 3.524696 5.229457 5.430415 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575746 10.926297 11.472350 10.771196 9.400288 34 H 8.948233 10.227473 10.608997 9.791408 8.449732 35 H 11.198931 12.228304 12.148240 11.020636 9.873368 36 H 6.234691 7.305145 7.293880 6.206545 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258747 9.408760 9.522630 8.511973 7.226610 43 H 7.750223 9.004297 9.370715 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994202 5.009013 3.572627 0.000000 35 H 13.357565 5.625495 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665106 7.289208 6.989738 10.101449 38 H 4.566884 12.443520 9.311954 8.855056 11.466934 39 H 2.665426 14.557960 11.648822 11.033948 13.189388 40 H 2.667060 13.165932 11.391353 10.310417 11.146990 41 H 4.582931 10.755153 8.959042 7.905267 9.018645 42 H 10.845860 4.578994 3.826620 4.525710 6.122095 43 H 10.746828 5.144519 2.779243 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585525 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424174 10.335932 8.854374 43 H 3.371640 6.048266 7.698197 9.818825 9.106248 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428590681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076680389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000026 -0.000014 0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2897 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2573 1353. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001145 -0.000000223 -0.000000583 2 9 -0.000001782 0.000002788 0.000000642 3 9 0.000000894 -0.000000054 0.000000327 4 8 -0.000001562 0.000000071 -0.000000585 5 1 -0.000001738 0.000000686 -0.000000341 6 7 -0.000002466 -0.000000371 -0.000001169 7 7 -0.000000868 -0.000000586 -0.000000633 8 7 -0.000001292 -0.000000768 -0.000000894 9 7 0.000000644 -0.000000275 0.000000096 10 7 0.000003682 -0.000000760 0.000001066 11 6 -0.000001655 -0.000000381 -0.000000835 12 6 -0.000002137 -0.000000599 -0.000001075 13 6 -0.000000680 -0.000000908 -0.000000665 14 6 -0.000000727 -0.000000093 -0.000000261 15 6 -0.000000532 0.000000777 0.000000139 16 6 -0.000001269 0.000001433 0.000000174 17 6 -0.000001088 0.000002129 0.000000609 18 6 -0.000000238 0.000002114 0.000000940 19 6 0.000000478 0.000001358 0.000000889 20 6 0.000000343 0.000000808 0.000000491 21 6 0.000000038 -0.000000176 -0.000000120 22 6 -0.000000071 -0.000000225 -0.000000136 23 6 -0.000000548 -0.000000377 -0.000000390 24 6 0.000000365 -0.000000380 0.000000013 25 6 0.000001091 -0.000000446 0.000000190 26 6 0.000000855 -0.000000598 0.000000053 27 6 0.000001528 -0.000000660 0.000000266 28 6 0.000002438 -0.000000628 0.000000627 29 6 0.000002653 -0.000000488 0.000000816 30 6 0.000001991 -0.000000416 0.000000580 31 6 0.000003100 -0.000000691 0.000000893 32 1 -0.000001608 -0.000000240 -0.000000748 33 1 -0.000002608 -0.000000675 -0.000001338 34 1 -0.000001934 0.000001452 -0.000000053 35 1 -0.000000151 0.000002728 0.000001249 36 1 0.000000723 -0.000000183 0.000000194 37 1 -0.000000917 -0.000000429 -0.000000553 38 1 0.000000166 -0.000000652 -0.000000256 39 1 0.000001343 -0.000000784 0.000000150 40 1 0.000003364 -0.000000438 0.000001103 41 1 0.000002165 -0.000000297 0.000000699 42 1 0.000000030 -0.000001118 -0.000000532 43 1 -0.000000875 -0.000001425 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001155 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 0.000000015 Search for a local minimum. Step number 230 out of a maximum of 236 All quantities 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= -2.64D-11 DEPred=-1.55D-12 R= 1.70D+01 Trust test= 1.70D+01 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.91028403D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 -0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 -0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 -0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 -0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23471 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00005 0.00005 -3.08824 D80 0.05437 0.00000 0.00000 0.00004 0.00004 0.05442 D81 0.06364 0.00000 0.00000 0.00005 0.00005 0.06369 D82 -3.07689 0.00000 0.00000 0.00005 0.00005 -3.07684 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.580737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233338 5.344307 7.762073 2 9 0 -0.192797 7.364507 1.408820 3 9 0 2.988639 10.101255 4.849801 4 8 0 2.753303 5.899694 5.089460 5 1 0 1.810214 5.708272 5.017222 6 7 0 4.879506 6.223222 1.535623 7 7 0 4.822764 8.231662 2.565763 8 7 0 4.702744 7.230415 3.465415 9 7 0 1.899192 7.717134 8.766761 10 7 0 -0.129059 9.168656 15.927188 11 6 0 4.929760 7.575334 1.428896 12 6 0 4.726991 6.045086 2.832380 13 6 0 4.435481 7.514591 4.850577 14 6 0 2.939400 7.292768 5.172214 15 6 0 2.056324 8.057334 4.144989 16 6 0 1.276532 7.346203 3.234053 17 6 0 0.555197 8.056950 2.292429 18 6 0 0.538590 9.448511 2.268184 19 6 0 1.343684 10.156665 3.144541 20 6 0 2.093879 9.443099 4.035543 21 6 0 2.584507 7.821474 6.499728 22 6 0 2.229478 7.105357 7.620683 23 6 0 1.796157 5.502946 9.373471 24 6 0 1.660164 6.848508 9.749189 25 6 0 1.279217 7.323970 11.084327 26 6 0 1.084698 6.438180 12.147082 27 6 0 0.722418 6.908535 13.395452 28 6 0 0.550627 8.280952 13.594278 29 6 0 0.744798 9.175770 12.537573 30 6 0 1.106506 8.695417 11.294134 31 6 0 0.175606 8.770773 14.882162 32 1 0 5.055382 8.089314 0.490453 33 1 0 4.634181 5.108351 3.353483 34 1 0 1.258245 6.267567 3.202138 35 1 0 -0.146276 9.934188 1.579236 36 1 0 2.592005 8.895555 6.618911 37 1 0 1.648500 4.628801 9.985846 38 1 0 1.217923 5.374851 12.012019 39 1 0 0.573470 6.221115 14.214746 40 1 0 0.611147 10.235624 12.696361 41 1 0 1.258254 9.376602 10.470348 42 1 0 4.713460 8.545381 5.033830 43 1 0 5.020853 6.851108 5.483620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094447 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822271 5.200661 5.440432 4.153934 4.669825 7 N 6.484102 5.219801 3.475086 4.011207 4.631695 8 N 5.302513 5.311675 3.618896 2.865077 3.618253 9 N 2.598338 7.657680 4.713120 4.189885 4.254702 10 N 9.320711 14.630175 11.545487 11.681202 11.608720 11 C 7.235835 5.126933 4.674487 4.576513 5.108187 12 C 5.568776 5.288829 4.852254 3.001832 3.659859 13 C 4.246925 5.769677 2.963812 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517826 16 C 5.042423 2.343233 3.623847 2.777728 2.479380 17 C 6.331793 1.348976 4.079336 4.160385 3.809967 18 C 7.063956 2.369917 3.618503 5.045657 4.812860 19 C 6.728438 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672467 4.150845 2.852210 2.984231 23 C 1.677169 8.417661 6.559729 4.407526 4.361108 24 C 2.557299 8.559292 6.029031 4.879373 4.869719 25 C 3.983313 9.786925 7.035961 6.335607 6.300968 26 C 4.663071 10.853587 8.384117 7.272155 7.203752 27 C 6.038597 12.030166 9.399860 8.609980 8.533386 28 C 6.743145 12.242465 9.258686 9.102423 9.042739 29 C 6.300893 11.314102 8.061834 8.380999 8.349511 30 C 4.997514 10.058775 6.859171 7.001857 6.986979 31 C 8.165206 13.551541 10.503885 10.525428 10.457910 32 H 8.268945 5.377000 5.227165 5.589711 6.057402 33 H 5.025474 5.672008 5.465882 2.679094 3.332075 34 H 4.753549 2.554367 4.517325 2.435675 1.977880 35 H 8.059593 2.575746 4.533453 6.083286 5.788433 36 H 3.747908 6.102809 2.177334 3.367554 3.651763 37 H 2.408143 9.189116 7.623823 5.177872 5.087105 38 H 4.369673 10.880105 8.761946 7.110181 7.027742 39 H 6.720189 12.879684 10.420687 9.387536 9.294460 40 H 7.134681 11.674683 8.199940 9.014104 8.994657 41 H 4.954285 9.394965 5.925361 6.578603 6.595293 42 H 4.882744 6.213414 2.330154 3.293170 4.059347 43 H 3.902824 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874910 6.016733 0.000000 10 N 15.520259 14.280272 13.505513 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782999 14.311251 13 C 3.585207 2.425809 1.439048 4.670148 12.093894 14 C 4.258255 3.349950 2.454880 3.766018 11.340364 15 C 4.259474 3.190224 2.854673 4.636939 12.034581 16 C 4.138499 3.715698 3.435967 5.579978 12.900105 17 C 4.757621 4.279878 4.388759 6.621086 13.697108 18 C 5.457352 4.463566 4.867597 6.861516 13.678174 19 C 5.528347 4.018036 4.466451 6.153801 12.905085 20 C 4.937299 3.327859 3.468024 5.039968 12.100744 21 C 5.697699 4.544681 3.747444 2.370650 9.902289 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453266 7.934174 6.807167 2.298117 7.752103 24 C 8.844084 7.969740 6.992065 1.332971 6.837549 25 C 10.264087 9.270736 8.353270 2.431061 5.370234 26 C 11.271639 10.439893 9.438710 3.704820 4.818496 27 C 12.585968 11.655285 10.702908 4.843905 3.498978 28 C 12.976309 11.827160 10.997162 5.043950 2.586979 29 C 12.118426 10.814718 10.087309 4.204672 3.500453 30 C 10.750620 9.497900 8.738879 2.823651 4.818274 31 C 14.378692 13.174991 12.377795 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319810 33 H 2.146564 3.226629 2.126120 6.602234 14.045376 34 H 3.986574 4.119276 3.586219 5.785939 13.125084 35 H 6.247532 5.344453 5.863536 7.794856 14.368370 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655902 3.329687 7.685671 38 H 11.130220 10.506569 9.414432 4.059817 5.615680 39 H 13.390374 12.561751 11.559313 5.803116 3.480517 40 H 12.604774 11.152694 10.534838 4.841860 3.482035 41 H 10.143302 8.746375 8.095661 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747723 11.937492 43 H 4.000112 3.234047 2.078033 4.612351 11.872689 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248977 3.197971 1.546258 0.000000 15 C 3.983230 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709436 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426263 5.059107 4.341026 2.785909 19 C 4.739899 5.333787 4.410252 3.854825 2.432271 20 C 4.280815 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603829 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607864 23 C 8.788091 7.188155 5.609752 4.707550 5.824912 24 C 8.969160 7.608756 5.669432 4.773103 5.746761 25 C 10.325551 9.034231 6.989848 6.140868 7.021120 26 C 11.443651 10.009221 8.100950 7.267670 8.221873 27 C 12.702158 11.329636 9.336436 8.525508 9.416481 28 C 12.948793 11.758383 9.598526 8.809875 9.571112 29 C 11.978231 10.947594 8.687380 7.912679 8.567757 30 C 10.639304 9.577759 7.348188 6.542540 7.240137 31 C 14.318569 13.165931 10.970744 10.203242 10.923963 32 H 1.077326 3.125913 4.441313 5.199111 4.727685 33 H 3.142835 1.075934 2.840908 3.309342 3.996039 34 H 4.281900 3.495485 3.790415 2.785412 2.174664 35 H 5.599369 6.359576 6.127692 5.422913 3.867443 36 H 5.843316 5.198188 2.903872 2.186902 2.666431 37 H 9.626533 7.915494 6.516597 5.651035 6.785040 38 H 11.429014 9.850307 8.137408 7.309228 8.353968 39 H 13.575314 12.117796 10.211556 9.408159 10.342657 40 H 12.356510 11.480371 9.142531 8.407969 8.942004 41 H 9.923325 9.026057 6.718905 5.936231 6.510572 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677063 4.973831 4.272007 2.990417 22 C 4.495401 5.665601 6.082657 5.489167 4.282132 23 C 6.431178 7.629159 8.223993 7.788543 6.641304 24 C 6.545371 7.634433 7.998961 7.393609 6.290133 25 C 7.850306 8.852058 9.098712 8.430215 7.405385 26 C 8.961216 10.000749 10.341806 9.743714 8.708906 27 C 10.185903 11.163510 11.414962 10.771142 9.793509 28 C 10.427605 11.304070 11.386120 10.646326 9.752006 29 C 9.496607 10.307797 10.275079 9.463080 8.612549 30 C 8.173996 9.041144 9.075101 8.282957 7.363497 31 C 11.786428 12.615666 12.637385 11.876736 11.035440 32 H 4.728558 4.847662 5.040750 5.009473 4.813616 33 H 4.036837 5.143752 6.065372 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842633 3.901276 2.687327 37 H 7.287616 8.493303 9.166450 8.800776 7.666938 38 H 8.996797 10.104617 10.582935 10.075402 8.996783 39 H 11.060549 12.062847 12.374879 11.774176 10.784665 40 H 9.915985 10.629749 10.458091 9.580194 8.822492 41 H 7.515771 8.313491 8.233989 7.367717 6.489176 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004626 4.716348 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250609 2.783256 29 C 6.455557 5.537752 4.960498 3.745548 2.413854 30 C 5.092602 4.157356 3.788990 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502949 7.732663 9.809172 9.939382 11.272770 33 H 4.632608 5.289577 6.667108 7.264846 8.713822 34 H 3.879137 4.600948 6.241742 6.585052 7.952693 35 H 6.010988 7.081353 9.173824 8.918115 9.959518 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183758 4.827186 2.704200 2.736355 2.159499 39 H 8.131846 6.856086 5.044668 4.638504 3.393213 40 H 6.936896 6.179003 5.902888 4.610728 3.394510 41 H 4.465780 3.771263 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049757 5.868272 7.063596 43 H 2.812449 3.524692 5.229450 5.430407 6.752137 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424555 13.664107 13.857841 12.841130 11.518703 33 H 9.575733 10.926285 11.472344 10.771198 9.400291 34 H 8.948254 10.227493 10.609006 9.791405 8.449727 35 H 11.198961 12.228334 12.148254 11.020633 9.873361 36 H 6.234688 7.305142 7.293881 6.206549 4.909630 37 H 2.874485 4.204786 5.250172 5.291778 4.306129 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258727 9.408741 9.522624 8.511982 7.226621 43 H 7.750197 9.004273 9.370707 8.570120 7.244699 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891961 4.154575 0.000000 34 H 11.994212 5.009016 3.572622 0.000000 35 H 13.357581 5.625500 7.020643 4.248599 0.000000 36 H 8.610218 6.654040 5.401520 4.512158 5.828830 37 H 6.580217 10.665106 7.289204 6.989746 10.101457 38 H 4.566884 12.443507 9.311932 8.855087 11.466976 39 H 2.665426 14.557950 11.648804 11.033975 13.189429 40 H 2.667060 13.165943 11.391361 10.310407 11.146973 41 H 4.582931 10.755166 8.959052 7.905250 9.018618 42 H 10.845855 4.578993 3.826620 4.525709 6.122094 43 H 10.746819 5.144518 2.779244 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585519 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531078 6.313435 4.946071 4.292225 0.000000 41 H 4.104127 4.788387 4.288635 4.944345 2.472205 42 H 2.671269 7.018265 8.424142 10.335906 8.854393 43 H 3.371640 6.048260 7.698156 9.818791 9.106266 41 42 43 41 H 0.000000 42 H 6.495007 0.000000 43 H 6.738155 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356115 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0426421620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0074511362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000044 0.000024 -0.000013 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3233 1775. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001117 -0.000000293 -0.000000542 2 9 -0.000001788 0.000002790 0.000000666 3 9 0.000000983 0.000000029 0.000000388 4 8 -0.000001641 0.000000081 -0.000000587 5 1 -0.000001711 0.000000664 -0.000000362 6 7 -0.000002429 -0.000000406 -0.000001099 7 7 -0.000000955 -0.000000609 -0.000000656 8 7 -0.000001190 -0.000000694 -0.000000763 9 7 0.000000619 -0.000000310 0.000000145 10 7 0.000003662 -0.000000759 0.000001075 11 6 -0.000001634 -0.000000395 -0.000000823 12 6 -0.000002239 -0.000000612 -0.000001247 13 6 -0.000000629 -0.000000905 -0.000000744 14 6 -0.000000662 -0.000000039 -0.000000361 15 6 -0.000000548 0.000000718 0.000000145 16 6 -0.000001229 0.000001439 0.000000246 17 6 -0.000001098 0.000002065 0.000000569 18 6 -0.000000237 0.000002153 0.000000923 19 6 0.000000469 0.000001492 0.000000861 20 6 0.000000225 0.000000656 0.000000452 21 6 -0.000000005 -0.000000140 0.000000024 22 6 -0.000000111 -0.000000186 -0.000000149 23 6 -0.000000569 -0.000000344 -0.000000392 24 6 0.000000433 -0.000000362 -0.000000090 25 6 0.000001075 -0.000000490 0.000000211 26 6 0.000000857 -0.000000594 0.000000026 27 6 0.000001510 -0.000000714 0.000000263 28 6 0.000002412 -0.000000594 0.000000681 29 6 0.000002682 -0.000000468 0.000000781 30 6 0.000002000 -0.000000394 0.000000590 31 6 0.000003138 -0.000000701 0.000000870 32 1 -0.000001612 -0.000000238 -0.000000736 33 1 -0.000002587 -0.000000660 -0.000001340 34 1 -0.000001913 0.000001456 -0.000000042 35 1 -0.000000134 0.000002707 0.000001264 36 1 0.000000721 -0.000000214 0.000000175 37 1 -0.000000906 -0.000000415 -0.000000578 38 1 0.000000141 -0.000000636 -0.000000244 39 1 0.000001333 -0.000000778 0.000000141 40 1 0.000003373 -0.000000438 0.000001105 41 1 0.000002179 -0.000000305 0.000000708 42 1 0.000000032 -0.000001135 -0.000000532 43 1 -0.000000899 -0.000001422 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000019 Search for a local minimum. Step number 231 out of a maximum of 236 All quantities 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= 9.09D-12 DEPred=-4.58D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.91589312D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34794 -0.00000 0.00000 -0.00000 -0.00000 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00000 -0.00000 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23471 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00000 -0.00000 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08824 -0.00000 0.00000 -0.00005 -0.00005 -3.08828 D80 0.05442 -0.00000 0.00000 -0.00005 -0.00005 0.05437 D81 0.06369 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000030 0.000004 NO Predicted change in Energy=-4.705465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233358 5.344308 7.762077 2 9 0 -0.192805 7.364485 1.408834 3 9 0 2.988630 10.101257 4.849798 4 8 0 2.753319 5.899695 5.089463 5 1 0 1.810231 5.708267 5.017227 6 7 0 4.879506 6.223232 1.535618 7 7 0 4.822752 8.231672 2.565756 8 7 0 4.702746 7.230426 3.465410 9 7 0 1.899198 7.717134 8.766762 10 7 0 -0.129074 9.168659 15.927182 11 6 0 4.929748 7.575344 1.428889 12 6 0 4.726998 6.045095 2.832376 13 6 0 4.435486 7.514601 4.850572 14 6 0 2.939408 7.292770 5.172215 15 6 0 2.056324 8.057329 4.144993 16 6 0 1.276532 7.346192 3.234061 17 6 0 0.555190 8.056933 2.292438 18 6 0 0.538574 9.448495 2.268192 19 6 0 1.343668 10.156655 3.144544 20 6 0 2.093870 9.443094 4.035544 21 6 0 2.584515 7.821475 6.499730 22 6 0 2.229488 7.105357 7.620684 23 6 0 1.796172 5.502946 9.373473 24 6 0 1.660171 6.848507 9.749190 25 6 0 1.279219 7.323970 11.084326 26 6 0 1.084648 6.438177 12.147069 27 6 0 0.722363 6.908532 13.395438 28 6 0 0.550621 8.280954 13.594275 29 6 0 0.744845 9.175775 12.537582 30 6 0 1.106556 8.695422 11.294145 31 6 0 0.175595 8.770776 14.882157 32 1 0 5.055361 8.089323 0.490445 33 1 0 4.634199 5.108361 3.353481 34 1 0 1.258251 6.267556 3.202148 35 1 0 -0.146297 9.934166 1.579246 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648522 4.628800 9.985849 38 1 0 1.217831 5.374844 12.011997 39 1 0 0.573373 6.221109 14.214721 40 1 0 0.611232 10.235633 12.696379 41 1 0 1.258344 9.376609 10.470368 42 1 0 4.713460 8.545393 5.033823 43 1 0 5.020864 6.851122 5.483614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094440 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669822 7 N 6.484102 5.219798 3.475083 4.011205 4.631691 8 N 5.302515 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657672 4.713121 4.189885 4.254700 10 N 9.320712 14.630158 11.545486 11.681201 11.608718 11 C 7.235835 5.126931 4.674484 4.576511 5.108183 12 C 5.568779 5.288830 4.852253 3.001832 3.659858 13 C 4.246928 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042418 2.343233 3.623847 2.777727 2.479377 17 C 6.331787 1.348976 4.079336 4.160384 3.809965 18 C 7.063952 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766720 6.672461 4.150846 2.852210 2.984230 23 C 1.677169 8.417650 6.559730 4.407526 4.361105 24 C 2.557299 8.559281 6.029032 4.879373 4.869717 25 C 3.983313 9.786912 7.035961 6.335607 6.300966 26 C 4.663072 10.853554 8.384120 7.272154 7.203742 27 C 6.038597 12.030133 9.399862 8.609980 8.533376 28 C 6.743146 12.242449 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061831 8.380999 8.349515 30 C 4.997515 10.058783 6.859168 7.001857 6.986985 31 C 8.165207 13.551524 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227161 5.589708 6.057396 33 H 5.025478 5.672012 5.465883 2.679096 3.332077 34 H 4.753543 2.554367 4.517325 2.435674 1.977877 35 H 8.059588 2.575745 4.533453 6.083285 5.788431 36 H 3.747908 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189105 7.623824 5.177871 5.087102 38 H 4.369674 10.880057 8.761952 7.110181 7.027725 39 H 6.720190 12.879638 10.420691 9.387535 9.294446 40 H 7.134682 11.674701 8.199934 9.014104 8.994666 41 H 4.954286 9.394992 5.925354 6.578604 6.595306 42 H 4.882747 6.213415 2.330154 3.293170 4.059347 43 H 3.902829 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439048 4.670152 12.093899 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034574 16 C 4.138499 3.715695 3.435967 5.579972 12.900094 17 C 4.757620 4.279875 4.388759 6.621079 13.697094 18 C 5.457351 4.463562 4.867596 6.861510 13.678160 19 C 5.528346 4.018032 4.466450 6.153797 12.905074 20 C 4.937298 3.327855 3.468024 5.039966 12.100737 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453267 7.934176 6.807171 2.298117 7.752104 24 C 8.844086 7.969742 6.992069 1.332971 6.837549 25 C 10.264089 9.270738 8.353274 2.431061 5.370234 26 C 11.271648 10.439905 9.438724 3.704821 4.818496 27 C 12.585976 11.655295 10.702921 4.843905 3.498978 28 C 12.976311 11.827162 10.997166 5.043950 2.586979 29 C 12.118422 10.814711 10.087303 4.204670 3.500453 30 C 10.750615 9.497892 8.738873 2.823649 4.818274 31 C 14.378694 13.174993 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045382 34 H 3.986574 4.119273 3.586220 5.785933 13.125074 35 H 6.247530 5.344449 5.863535 7.794849 14.368353 36 H 6.181734 4.673867 4.143966 2.545962 9.701689 37 H 9.186287 8.838224 7.655904 3.329687 7.685675 38 H 11.130235 10.506588 9.414456 4.059820 5.615680 39 H 13.390386 12.561766 11.559331 5.803116 3.480517 40 H 12.604765 11.152680 10.534826 4.841858 3.482036 41 H 10.143292 8.746358 8.095644 2.463093 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937498 43 H 4.000112 3.234047 2.078033 4.612357 11.872698 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662940 4.679196 3.815961 2.384400 18 C 4.847219 5.426263 5.059106 4.341026 2.785909 19 C 4.739895 5.333788 4.410252 3.854825 2.432271 20 C 4.280812 4.464009 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503600 3.564748 2.556191 3.607862 23 C 8.788092 7.188159 5.609757 4.707550 5.824908 24 C 8.969161 7.608760 5.669437 4.773104 5.746757 25 C 10.325552 9.034234 6.989854 6.140868 7.021115 26 C 11.443659 10.009233 8.100968 7.267672 8.221863 27 C 12.702166 11.329647 9.336452 8.525510 9.416470 28 C 12.948794 11.758387 9.598532 8.809875 9.571106 29 C 11.978225 10.947590 8.687373 7.912677 8.567756 30 C 10.639298 9.577754 7.348180 6.542538 7.240138 31 C 14.318570 13.165934 10.970749 10.203241 10.923957 32 H 1.077326 3.125913 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309343 3.996042 34 H 4.281898 3.495487 3.790415 2.785412 2.174664 35 H 5.599365 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785036 38 H 11.429029 9.850327 8.137437 7.309233 8.353954 39 H 13.575326 12.117812 10.211578 9.408161 10.342643 40 H 12.356499 11.480361 9.142517 8.407966 8.942007 41 H 9.923312 9.026044 6.718885 5.936227 6.510579 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272006 2.990416 22 C 4.495397 5.665596 6.082653 5.489165 4.282130 23 C 6.431171 7.629151 8.223985 7.788538 6.641301 24 C 6.545363 7.634424 7.998953 7.393604 6.290129 25 C 7.850297 8.852048 9.098702 8.430208 7.405381 26 C 8.961195 10.000722 10.341781 9.743697 8.708897 27 C 10.185883 11.163484 11.414937 10.771126 9.793500 28 C 10.427596 11.304057 11.386108 10.646317 9.752000 29 C 9.496608 10.307800 10.275081 9.463080 8.612548 30 C 8.174000 9.041150 9.075106 8.282960 7.363497 31 C 11.786417 12.615652 12.637372 11.876726 11.035434 32 H 4.728554 4.847656 5.040744 5.009467 4.813611 33 H 4.036841 5.143755 6.065374 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287608 8.493294 9.166443 8.800771 7.666935 38 H 8.996767 10.104579 10.582900 10.075380 8.996772 39 H 11.060522 12.062811 12.374845 11.774154 10.784653 40 H 9.915995 10.629763 10.458105 9.580201 8.822493 41 H 7.515788 8.313514 8.234011 7.367731 6.489182 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393738 3.765396 2.413278 28 C 7.394620 6.315410 5.204218 4.250609 2.783256 29 C 6.455554 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211265 32 H 6.502948 7.732662 9.809172 9.939382 11.272770 33 H 4.632610 5.289580 6.667114 7.264850 8.713827 34 H 3.879135 4.600943 6.241734 6.585045 7.952684 35 H 6.010987 7.081349 9.173815 8.918106 9.959507 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933765 38 H 6.183763 4.827189 2.704200 2.736356 2.159499 39 H 8.131848 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179001 5.902890 4.610728 3.394510 41 H 4.465775 3.771260 4.061737 2.659486 2.142594 42 H 2.684277 3.864669 6.049762 5.868278 7.063602 43 H 2.812450 3.524696 5.229457 5.430415 6.752146 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424562 13.664113 13.857841 12.841123 11.518696 33 H 9.575746 10.926297 11.472350 10.771196 9.400288 34 H 8.948233 10.227472 10.608997 9.791407 8.449732 35 H 11.198931 12.228304 12.148240 11.020637 9.873368 36 H 6.234691 7.305145 7.293880 6.206544 4.909626 37 H 2.874486 4.204788 5.250176 5.291782 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258747 9.408760 9.522630 8.511973 7.226610 43 H 7.750223 9.004297 9.370716 8.570112 7.244689 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891967 4.154575 0.000000 34 H 11.994201 5.009013 3.572627 0.000000 35 H 13.357565 5.625493 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401521 4.512158 5.828830 37 H 6.580221 10.665105 7.289208 6.989738 10.101449 38 H 4.566884 12.443520 9.311954 8.855056 11.466934 39 H 2.665426 14.557960 11.648822 11.033947 13.189388 40 H 2.667060 13.165932 11.391353 10.310417 11.146990 41 H 4.582931 10.755153 8.959042 7.905267 9.018645 42 H 10.845861 4.578994 3.826620 4.525709 6.122094 43 H 10.746828 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585526 2.201670 0.000000 39 H 8.302040 4.644863 2.446116 0.000000 40 H 6.531071 6.313439 4.946070 4.292225 0.000000 41 H 4.104119 4.788391 4.288635 4.944345 2.472205 42 H 2.671269 7.018269 8.424174 10.335933 8.854375 43 H 3.371640 6.048266 7.698197 9.818825 9.106248 41 42 43 41 H 0.000000 42 H 6.494980 0.000000 43 H 6.738128 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428820621 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076910322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000044 -0.000024 0.000013 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2239 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001153 -0.000000206 -0.000000583 2 9 -0.000001780 0.000002787 0.000000635 3 9 0.000000884 -0.000000065 0.000000322 4 8 -0.000001538 0.000000070 -0.000000580 5 1 -0.000001749 0.000000689 -0.000000336 6 7 -0.000002476 -0.000000359 -0.000001188 7 7 -0.000000847 -0.000000584 -0.000000625 8 7 -0.000001313 -0.000000785 -0.000000928 9 7 0.000000651 -0.000000262 0.000000076 10 7 0.000003689 -0.000000762 0.000001058 11 6 -0.000001661 -0.000000380 -0.000000838 12 6 -0.000002112 -0.000000592 -0.000001032 13 6 -0.000000696 -0.000000915 -0.000000648 14 6 -0.000000743 -0.000000088 -0.000000248 15 6 -0.000000529 0.000000762 0.000000141 16 6 -0.000001271 0.000001435 0.000000166 17 6 -0.000001085 0.000002158 0.000000618 18 6 -0.000000237 0.000002100 0.000000947 19 6 0.000000462 0.000001340 0.000000875 20 6 0.000000363 0.000000829 0.000000497 21 6 0.000000047 -0.000000181 -0.000000160 22 6 -0.000000062 -0.000000239 -0.000000127 23 6 -0.000000545 -0.000000387 -0.000000395 24 6 0.000000346 -0.000000390 0.000000037 25 6 0.000001097 -0.000000434 0.000000189 26 6 0.000000854 -0.000000596 0.000000058 27 6 0.000001530 -0.000000641 0.000000270 28 6 0.000002444 -0.000000641 0.000000613 29 6 0.000002648 -0.000000494 0.000000829 30 6 0.000001991 -0.000000421 0.000000577 31 6 0.000003091 -0.000000688 0.000000900 32 1 -0.000001607 -0.000000240 -0.000000752 33 1 -0.000002611 -0.000000680 -0.000001337 34 1 -0.000001940 0.000001456 -0.000000056 35 1 -0.000000151 0.000002730 0.000001250 36 1 0.000000723 -0.000000175 0.000000199 37 1 -0.000000918 -0.000000435 -0.000000544 38 1 0.000000170 -0.000000660 -0.000000260 39 1 0.000001344 -0.000000784 0.000000150 40 1 0.000003363 -0.000000437 0.000001103 41 1 0.000002162 -0.000000295 0.000000698 42 1 0.000000030 -0.000001114 -0.000000531 43 1 -0.000000867 -0.000001426 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000021 Search for a local minimum. Step number 232 out of a maximum of 236 All quantities 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= -1.41D-11 DEPred=-4.71D-12 R= 3.00D+00 Trust test= 3.00D+00 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-6.90177519D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08828 0.00000 0.00000 0.00006 0.00006 -3.08823 D80 0.05437 0.00000 0.00000 0.00006 0.00006 0.05443 D81 0.06364 0.00000 0.00000 0.00006 0.00006 0.06370 D82 -3.07689 0.00000 0.00000 0.00006 0.00006 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.413732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233334 5.344307 7.762072 2 9 0 -0.192795 7.364513 1.408816 3 9 0 2.988642 10.101255 4.849802 4 8 0 2.753298 5.899694 5.089459 5 1 0 1.810209 5.708274 5.017221 6 7 0 4.879506 6.223220 1.535624 7 7 0 4.822766 8.231659 2.565765 8 7 0 4.702744 7.230412 3.465416 9 7 0 1.899191 7.717134 8.766761 10 7 0 -0.129055 9.168655 15.927190 11 6 0 4.929763 7.575331 1.428897 12 6 0 4.726989 6.045083 2.832381 13 6 0 4.435479 7.514588 4.850578 14 6 0 2.939398 7.292768 5.172214 15 6 0 2.056324 8.057335 4.144989 16 6 0 1.276532 7.346206 3.234051 17 6 0 0.555199 8.056954 2.292426 18 6 0 0.538594 9.448516 2.268183 19 6 0 1.343689 10.156668 3.144540 20 6 0 2.093882 9.443100 4.035543 21 6 0 2.584505 7.821474 6.499728 22 6 0 2.229475 7.105357 7.620682 23 6 0 1.796153 5.502946 9.373470 24 6 0 1.660162 6.848508 9.749189 25 6 0 1.279216 7.323970 11.084327 26 6 0 1.084712 6.438181 12.147086 27 6 0 0.722432 6.908536 13.395456 28 6 0 0.550628 8.280951 13.594279 29 6 0 0.744785 9.175769 12.537570 30 6 0 1.106493 8.695416 11.294132 31 6 0 0.175609 8.770773 14.882163 32 1 0 5.055387 8.089311 0.490455 33 1 0 4.634176 5.108348 3.353484 34 1 0 1.258244 6.267570 3.202135 35 1 0 -0.146270 9.934194 1.579234 36 1 0 2.592004 8.895554 6.618911 37 1 0 1.648494 4.628801 9.985845 38 1 0 1.217947 5.374853 12.012025 39 1 0 0.573495 6.221117 14.214752 40 1 0 0.611125 10.235622 12.696356 41 1 0 1.258230 9.376600 10.470342 42 1 0 4.713460 8.545378 5.033831 43 1 0 5.020850 6.851104 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094448 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936830 4.214965 0.000000 5 H 2.801020 4.446992 4.551375 0.965027 0.000000 6 N 6.822270 5.200661 5.440432 4.153934 4.669825 7 N 6.484101 5.219802 3.475087 4.011208 4.631696 8 N 5.302512 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657682 4.713120 4.189885 4.254702 10 N 9.320711 14.630180 11.545488 11.681202 11.608721 11 C 7.235835 5.126934 4.674487 4.576513 5.108188 12 C 5.568776 5.288828 4.852254 3.001832 3.659859 13 C 4.246924 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524947 3.609042 2.354482 2.456260 2.517827 16 C 5.042424 2.343233 3.623847 2.777728 2.479380 17 C 6.331794 1.348976 4.079336 4.160385 3.809968 18 C 7.063957 2.369917 3.618503 5.045657 4.812860 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541351 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817181 2.843059 2.389684 2.694991 22 C 1.766720 6.672468 4.150845 2.852210 2.984231 23 C 1.677169 8.417663 6.559729 4.407526 4.361108 24 C 2.557299 8.559295 6.029031 4.879373 4.869720 25 C 3.983313 9.786928 7.035960 6.335607 6.300969 26 C 4.663071 10.853596 8.384116 7.272155 7.203755 27 C 6.038596 12.030174 9.399859 8.609981 8.533388 28 C 6.743145 12.242468 9.258687 9.102423 9.042739 29 C 6.300893 11.314101 8.061835 8.380999 8.349509 30 C 4.997514 10.058773 6.859172 7.001856 6.986977 31 C 8.165206 13.551545 10.503885 10.525428 10.457911 32 H 8.268945 5.377001 5.227166 5.589711 6.057403 33 H 5.025473 5.672007 5.465882 2.679093 3.332074 34 H 4.753550 2.554367 4.517325 2.435675 1.977881 35 H 8.059594 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177334 3.367554 3.651763 37 H 2.408143 9.189118 7.623823 5.177872 5.087106 38 H 4.369672 10.880118 8.761944 7.110181 7.027747 39 H 6.720189 12.879695 10.420686 9.387536 9.294464 40 H 7.134681 11.674678 8.199942 9.014103 8.994654 41 H 4.954285 9.394957 5.925362 6.578603 6.595289 42 H 4.882743 6.213414 2.330154 3.293170 4.059347 43 H 3.902822 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520259 14.280272 13.505512 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311250 13 C 3.585207 2.425809 1.439048 4.670147 12.093893 14 C 4.258255 3.349950 2.454880 3.766017 11.340364 15 C 4.259474 3.190225 2.854673 4.636939 12.034583 16 C 4.138499 3.715698 3.435967 5.579980 12.900107 17 C 4.757621 4.279879 4.388758 6.621088 13.697111 18 C 5.457352 4.463567 4.867596 6.861518 13.678178 19 C 5.528347 4.018037 4.466451 6.153802 12.905088 20 C 4.937299 3.327859 3.468024 5.039969 12.100745 21 C 5.697699 4.544681 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837245 1.340469 8.877946 23 C 8.453265 7.934174 6.807166 2.298117 7.752102 24 C 8.844083 7.969740 6.992064 1.332971 6.837549 25 C 10.264086 9.270736 8.353269 2.431061 5.370234 26 C 11.271636 10.439891 9.438706 3.704820 4.818496 27 C 12.585966 11.655282 10.702905 4.843904 3.498978 28 C 12.976309 11.827160 10.997161 5.043951 2.586979 29 C 12.118427 10.814720 10.087310 4.204672 3.500453 30 C 10.750621 9.497902 8.738881 2.823652 4.818274 31 C 14.378692 13.174991 12.377794 6.440422 1.158970 32 H 2.146069 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602233 14.045374 34 H 3.986573 4.119276 3.586219 5.785940 13.125087 35 H 6.247532 5.344454 5.863536 7.794858 14.368375 36 H 6.181735 4.673869 4.143966 2.545962 9.701690 37 H 9.186286 8.838223 7.655901 3.329687 7.685670 38 H 11.130216 10.506564 9.414426 4.059816 5.615680 39 H 13.390370 12.561747 11.559308 5.803115 3.480517 40 H 12.604776 11.152698 10.534841 4.841860 3.482035 41 H 10.143305 8.746380 8.095665 2.463097 5.634269 42 H 4.202076 2.490325 2.046747 4.747722 11.937491 43 H 4.000112 3.234046 2.078033 4.612350 11.872686 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197971 1.546258 0.000000 15 C 3.983231 3.592290 2.540238 1.555498 0.000000 16 C 4.081320 3.709435 3.552529 2.554301 1.394127 17 C 4.484913 4.662939 4.679196 3.815961 2.384400 18 C 4.847224 5.426262 5.059106 4.341026 2.785909 19 C 4.739900 5.333787 4.410252 3.854825 2.432271 20 C 4.280816 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771309 5.503598 3.564745 2.556191 3.607865 23 C 8.788090 7.188154 5.609751 4.707550 5.824913 24 C 8.969159 7.608755 5.669431 4.773103 5.746762 25 C 10.325551 9.034230 6.989847 6.140868 7.021121 26 C 11.443648 10.009218 8.100946 7.267669 8.221876 27 C 12.702156 11.329633 9.336432 8.525508 9.416483 28 C 12.948792 11.758382 9.598525 8.809875 9.571113 29 C 11.978232 10.947595 8.687381 7.912679 8.567757 30 C 10.639306 9.577760 7.348190 6.542541 7.240136 31 C 14.318569 13.165930 10.970743 10.203242 10.923965 32 H 1.077326 3.125913 4.441313 5.199111 4.727686 33 H 3.142835 1.075934 2.840908 3.309341 3.996039 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599370 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915494 6.516596 5.651035 6.785041 38 H 11.429010 9.850302 8.137401 7.309227 8.353972 39 H 13.575311 12.117792 10.211550 9.408158 10.342660 40 H 12.356513 11.480373 9.142535 8.407970 8.942003 41 H 9.923329 9.026060 6.718911 5.936232 6.510570 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973831 4.272007 2.990417 22 C 4.495402 5.665602 6.082658 5.489168 4.282132 23 C 6.431180 7.629162 8.223994 7.788544 6.641305 24 C 6.545373 7.634435 7.998963 7.393610 6.290133 25 C 7.850308 8.852061 9.098715 8.430216 7.405386 26 C 8.961221 10.000756 10.341812 9.743718 8.708909 27 C 10.185909 11.163517 11.414969 10.771147 9.793511 28 C 10.427608 11.304073 11.386123 10.646328 9.752008 29 C 9.496606 10.307796 10.275078 9.463079 8.612549 30 C 8.173994 9.041143 9.075099 8.282956 7.363496 31 C 11.786430 12.615669 12.637389 11.876739 11.035442 32 H 4.728559 4.847663 5.040751 5.009474 4.813617 33 H 4.036836 5.143751 6.065371 6.029635 5.070343 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287618 8.493305 9.166452 8.800777 7.666939 38 H 8.996804 10.104627 10.582944 10.075408 8.996786 39 H 11.060555 12.062856 12.374888 11.774182 10.784668 40 H 9.915983 10.629745 10.458088 9.580192 8.822491 41 H 7.515767 8.313485 8.233983 7.367713 6.489174 42 H 4.060751 5.004497 5.088613 4.185814 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499884 1.397108 27 C 7.200822 5.971426 4.393738 3.765395 2.413278 28 C 7.394621 6.315410 5.204217 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773207 7.727942 6.606857 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632608 5.289576 6.667107 7.264844 8.713821 34 H 3.879137 4.600949 6.241744 6.585054 7.952695 35 H 6.010989 7.081354 9.173826 8.918118 9.959522 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933763 38 H 6.183757 4.827185 2.704200 2.736354 2.159499 39 H 8.131845 6.856086 5.044668 4.638504 3.393213 40 H 6.936897 6.179003 5.902888 4.610728 3.394510 41 H 4.465782 3.771264 4.061735 2.659486 2.142594 42 H 2.684276 3.864666 6.049755 5.868271 7.063594 43 H 2.812448 3.524691 5.229448 5.430405 6.752135 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424553 13.664106 13.857841 12.841132 11.518705 33 H 9.575729 10.926281 11.472343 10.771198 9.400292 34 H 8.948260 10.227498 10.609009 9.791405 8.449726 35 H 11.198969 12.228342 12.148258 11.020632 9.873359 36 H 6.234687 7.305142 7.293881 6.206550 4.909632 37 H 2.874485 4.204786 5.250171 5.291777 4.306128 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258722 9.408737 9.522623 8.511984 7.226624 43 H 7.750190 9.004267 9.370705 8.570122 7.244702 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891960 4.154575 0.000000 34 H 11.994214 5.009017 3.572621 0.000000 35 H 13.357585 5.625501 7.020642 4.248599 0.000000 36 H 8.610219 6.654041 5.401520 4.512159 5.828830 37 H 6.580216 10.665106 7.289203 6.989748 10.101460 38 H 4.566885 12.443504 9.311926 8.855095 11.466987 39 H 2.665426 14.557948 11.648800 11.033982 13.189440 40 H 2.667060 13.165946 11.391363 10.310404 11.146969 41 H 4.582931 10.755169 8.959055 7.905245 9.018611 42 H 10.845854 4.578993 3.826620 4.525708 6.122093 43 H 10.746817 5.144518 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585517 2.201673 0.000000 39 H 8.302036 4.644862 2.446117 0.000000 40 H 6.531079 6.313433 4.946071 4.292225 0.000000 41 H 4.104130 4.788386 4.288635 4.944345 2.472205 42 H 2.671269 7.018264 8.424133 10.335899 8.854398 43 H 3.371640 6.048259 7.698145 9.818783 9.106271 41 42 43 41 H 0.000000 42 H 6.495014 0.000000 43 H 6.738162 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425868851 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073958601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000056 0.000031 -0.000017 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3371 2670. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2842 2686. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001112 -0.000000305 -0.000000538 2 9 -0.000001789 0.000002790 0.000000670 3 9 0.000001001 0.000000046 0.000000402 4 8 -0.000001656 0.000000080 -0.000000590 5 1 -0.000001706 0.000000661 -0.000000365 6 7 -0.000002423 -0.000000413 -0.000001085 7 7 -0.000000970 -0.000000611 -0.000000659 8 7 -0.000001173 -0.000000682 -0.000000743 9 7 0.000000614 -0.000000314 0.000000156 10 7 0.000003658 -0.000000758 0.000001077 11 6 -0.000001631 -0.000000397 -0.000000820 12 6 -0.000002256 -0.000000615 -0.000001276 13 6 -0.000000619 -0.000000903 -0.000000759 14 6 -0.000000651 -0.000000028 -0.000000377 15 6 -0.000000549 0.000000704 0.000000149 16 6 -0.000001225 0.000001440 0.000000256 17 6 -0.000001100 0.000002052 0.000000564 18 6 -0.000000236 0.000002161 0.000000920 19 6 0.000000467 0.000001513 0.000000858 20 6 0.000000203 0.000000630 0.000000442 21 6 -0.000000012 -0.000000134 0.000000046 22 6 -0.000000117 -0.000000181 -0.000000151 23 6 -0.000000569 -0.000000340 -0.000000391 24 6 0.000000448 -0.000000358 -0.000000108 25 6 0.000001069 -0.000000497 0.000000214 26 6 0.000000856 -0.000000596 0.000000023 27 6 0.000001507 -0.000000726 0.000000261 28 6 0.000002407 -0.000000589 0.000000690 29 6 0.000002688 -0.000000463 0.000000774 30 6 0.000002002 -0.000000390 0.000000592 31 6 0.000003144 -0.000000702 0.000000869 32 1 -0.000001614 -0.000000237 -0.000000734 33 1 -0.000002584 -0.000000657 -0.000001340 34 1 -0.000001910 0.000001456 -0.000000038 35 1 -0.000000132 0.000002704 0.000001266 36 1 0.000000720 -0.000000219 0.000000173 37 1 -0.000000906 -0.000000412 -0.000000584 38 1 0.000000137 -0.000000632 -0.000000241 39 1 0.000001331 -0.000000777 0.000000140 40 1 0.000003375 -0.000000438 0.000001106 41 1 0.000002182 -0.000000306 0.000000709 42 1 0.000000033 -0.000001138 -0.000000532 43 1 -0.000000904 -0.000001422 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003658 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000025 Search for a local minimum. Step number 233 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 1.36D-11 DEPred=-7.41D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-9.44401265D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 -0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 -0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08065 D3 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11255 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00001 -0.00001 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10582 -0.00000 0.00000 -0.00001 -0.00001 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02627 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11529 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D79 -3.08823 -0.00000 0.00000 -0.00007 -0.00007 -3.08829 D80 0.05443 -0.00000 0.00000 -0.00006 -0.00006 0.05436 D81 0.06370 -0.00000 0.00000 -0.00007 -0.00007 0.06363 D82 -3.07683 -0.00000 0.00000 -0.00007 -0.00007 -3.07690 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D86 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13497 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D90 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D97 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D98 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D99 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.624081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233361 5.344308 7.762077 2 9 0 -0.192807 7.364482 1.408837 3 9 0 2.988629 10.101257 4.849797 4 8 0 2.753321 5.899695 5.089463 5 1 0 1.810234 5.708267 5.017227 6 7 0 4.879505 6.223233 1.535617 7 7 0 4.822750 8.231674 2.565755 8 7 0 4.702747 7.230428 3.465409 9 7 0 1.899199 7.717134 8.766762 10 7 0 -0.129077 9.168659 15.927180 11 6 0 4.929746 7.575345 1.428887 12 6 0 4.726999 6.045097 2.832375 13 6 0 4.435487 7.514603 4.850571 14 6 0 2.939410 7.292770 5.172215 15 6 0 2.056324 8.057328 4.144994 16 6 0 1.276532 7.346190 3.234063 17 6 0 0.555188 8.056930 2.292440 18 6 0 0.538571 9.448492 2.268193 19 6 0 1.343666 10.156653 3.144544 20 6 0 2.093869 9.443093 4.035545 21 6 0 2.584517 7.821476 6.499730 22 6 0 2.229490 7.105357 7.620685 23 6 0 1.796174 5.502946 9.373473 24 6 0 1.660172 6.848507 9.749191 25 6 0 1.279220 7.323970 11.084326 26 6 0 1.084639 6.438176 12.147067 27 6 0 0.722353 6.908532 13.395435 28 6 0 0.550620 8.280954 13.594274 29 6 0 0.744853 9.175776 12.537584 30 6 0 1.106565 8.695422 11.294147 31 6 0 0.175593 8.770776 14.882156 32 1 0 5.055357 8.089325 0.490443 33 1 0 4.634203 5.108362 3.353481 34 1 0 1.258252 6.267554 3.202150 35 1 0 -0.146300 9.934163 1.579247 36 1 0 2.592009 8.895556 6.618912 37 1 0 1.648526 4.628800 9.985849 38 1 0 1.217815 5.374842 12.011993 39 1 0 0.573356 6.221108 14.214717 40 1 0 0.611246 10.235634 12.696382 41 1 0 1.258360 9.376610 10.470372 42 1 0 4.713461 8.545395 5.033822 43 1 0 5.020866 6.851124 5.483613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094439 0.000000 3 F 5.628532 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801018 4.446988 4.551375 0.965027 0.000000 6 N 6.822272 5.200661 5.440430 4.153933 4.669821 7 N 6.484102 5.219798 3.475082 4.011205 4.631690 8 N 5.302516 5.311676 3.618894 2.865076 3.618252 9 N 2.598337 7.657671 4.713121 4.189885 4.254700 10 N 9.320713 14.630155 11.545486 11.681201 11.608717 11 C 7.235835 5.126930 4.674483 4.576510 5.108182 12 C 5.568779 5.288831 4.852253 3.001832 3.659858 13 C 4.246929 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354482 2.456260 2.517825 16 C 5.042417 2.343233 3.623847 2.777727 2.479377 17 C 6.331786 1.348976 4.079336 4.160384 3.809964 18 C 7.063951 2.369917 3.618503 5.045656 4.812858 19 C 6.728435 3.629001 2.369992 4.887896 4.848997 20 C 5.541349 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817178 2.843060 2.389684 2.694992 22 C 1.766720 6.672460 4.150846 2.852210 2.984230 23 C 1.677169 8.417648 6.559730 4.407526 4.361105 24 C 2.557299 8.559279 6.029033 4.879372 4.869717 25 C 3.983313 9.786910 7.035961 6.335607 6.300965 26 C 4.663072 10.853548 8.384121 7.272154 7.203740 27 C 6.038598 12.030127 9.399863 8.609980 8.533375 28 C 6.743147 12.242446 9.258686 9.102422 9.042736 29 C 6.300894 11.314106 8.061830 8.380999 8.349516 30 C 4.997515 10.058784 6.859167 7.001857 6.986986 31 C 8.165207 13.551521 10.503883 10.525427 10.457907 32 H 8.268944 5.376994 5.227160 5.589708 6.057395 33 H 5.025478 5.672013 5.465883 2.679096 3.332077 34 H 4.753542 2.554367 4.517325 2.435674 1.977876 35 H 8.059587 2.575745 4.533453 6.083285 5.788431 36 H 3.747909 6.102808 2.177335 3.367554 3.651764 37 H 2.408142 9.189103 7.623824 5.177870 5.087101 38 H 4.369674 10.880048 8.761953 7.110181 7.027722 39 H 6.720190 12.879630 10.420692 9.387534 9.294444 40 H 7.134682 11.674703 8.199933 9.014104 8.994667 41 H 4.954286 9.394997 5.925352 6.578604 6.595309 42 H 4.882748 6.213416 2.330154 3.293170 4.059347 43 H 3.902830 6.636997 3.885239 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016736 0.000000 10 N 15.520262 14.280274 13.505518 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437968 12 C 1.317790 2.204852 1.343997 6.783002 14.311256 13 C 3.585207 2.425809 1.439048 4.670153 12.093900 14 C 4.258254 3.349947 2.454879 3.766018 11.340364 15 C 4.259473 3.190221 2.854673 4.636935 12.034573 16 C 4.138499 3.715694 3.435968 5.579971 12.900092 17 C 4.757620 4.279874 4.388759 6.621078 13.697091 18 C 5.457350 4.463561 4.867596 6.861509 13.678157 19 C 5.528345 4.018031 4.466450 6.153796 12.905072 20 C 4.937298 3.327854 3.468024 5.039965 12.100736 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837247 1.340468 8.877946 23 C 8.453268 7.934176 6.807172 2.298117 7.752104 24 C 8.844086 7.969743 6.992070 1.332971 6.837549 25 C 10.264089 9.270739 8.353274 2.431061 5.370234 26 C 11.271649 10.439907 9.438726 3.704821 4.818496 27 C 12.585977 11.655296 10.702924 4.843905 3.498978 28 C 12.976312 11.827162 10.997167 5.043950 2.586979 29 C 12.118421 10.814710 10.087302 4.204670 3.500453 30 C 10.750614 9.497891 8.738872 2.823649 4.818274 31 C 14.378695 13.174993 12.377799 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602238 14.045383 34 H 3.986574 4.119273 3.586220 5.785932 13.125071 35 H 6.247530 5.344448 5.863535 7.794848 14.368350 36 H 6.181734 4.673867 4.143966 2.545962 9.701688 37 H 9.186287 8.838224 7.655905 3.329687 7.685676 38 H 11.130238 10.506591 9.414460 4.059820 5.615679 39 H 13.390388 12.561769 11.559335 5.803117 3.480517 40 H 12.604764 11.152678 10.534824 4.841857 3.482036 41 H 10.143290 8.746355 8.095642 2.463093 5.634269 42 H 4.202076 2.490326 2.046747 4.747728 11.937499 43 H 4.000112 3.234048 2.078033 4.612358 11.872699 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248975 3.197971 1.546258 0.000000 15 C 3.983227 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484908 4.662940 4.679196 3.815961 2.384400 18 C 4.847218 5.426263 5.059106 4.341026 2.785909 19 C 4.739894 5.333787 4.410252 3.854825 2.432271 20 C 4.280811 4.464009 3.141102 2.575044 1.390587 21 C 5.592327 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503600 3.564749 2.556191 3.607861 23 C 8.788092 7.188159 5.609758 4.707550 5.824908 24 C 8.969161 7.608760 5.669438 4.773104 5.746756 25 C 10.325552 9.034235 6.989855 6.140868 7.021114 26 C 11.443661 10.009235 8.100971 7.267672 8.221861 27 C 12.702167 11.329649 9.336454 8.525510 9.416468 28 C 12.948794 11.758387 9.598533 8.809875 9.571105 29 C 11.978224 10.947590 8.687373 7.912676 8.567756 30 C 10.639297 9.577753 7.348179 6.542538 7.240138 31 C 14.318570 13.165935 10.970750 10.203241 10.923955 32 H 1.077326 3.125912 4.441313 5.199108 4.727681 33 H 3.142835 1.075934 2.840909 3.309344 3.996042 34 H 4.281897 3.495487 3.790415 2.785412 2.174664 35 H 5.599363 6.359576 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903872 2.186902 2.666431 37 H 9.626533 7.915497 6.516601 5.651035 6.785035 38 H 11.429032 9.850330 8.137441 7.309234 8.353952 39 H 13.575328 12.117815 10.211582 9.408161 10.342641 40 H 12.356497 11.480360 9.142515 8.407965 8.942008 41 H 9.923310 9.026042 6.718882 5.936226 6.510580 42 H 3.739429 3.331372 1.083228 2.176115 2.844047 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677061 4.973829 4.272006 2.990416 22 C 4.495396 5.665595 6.082652 5.489164 4.282130 23 C 6.431170 7.629149 8.223984 7.788537 6.641300 24 C 6.545362 7.634422 7.998952 7.393603 6.290129 25 C 7.850295 8.852046 9.098701 8.430207 7.405380 26 C 8.961192 10.000718 10.341776 9.743694 8.708896 27 C 10.185880 11.163479 11.414933 10.771123 9.793498 28 C 10.427594 11.304055 11.386105 10.646315 9.751999 29 C 9.496608 10.307801 10.275082 9.463080 8.612547 30 C 8.174000 9.041151 9.075107 8.282961 7.363497 31 C 11.786415 12.615650 12.637369 11.876724 11.035432 32 H 4.728553 4.847655 5.040742 5.009466 4.813610 33 H 4.036842 5.143755 6.065375 6.029637 5.070345 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287607 8.493292 9.166441 8.800770 7.666934 38 H 8.996762 10.104573 10.582893 10.075376 8.996770 39 H 11.060517 12.062805 12.374839 11.774150 10.784651 40 H 9.915996 10.629765 10.458107 9.580203 8.822494 41 H 7.515791 8.313518 8.234015 7.367733 6.489183 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012268 2.499884 1.397108 27 C 7.200824 5.971427 4.393739 3.765396 2.413279 28 C 7.394620 6.315410 5.204219 4.250609 2.783256 29 C 6.455553 5.537750 4.960499 3.745548 2.413854 30 C 5.092598 4.157354 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606859 5.678594 4.211265 32 H 6.502947 7.732662 9.809172 9.939382 11.272770 33 H 4.632611 5.289580 6.667114 7.264851 8.713828 34 H 3.879135 4.600942 6.241733 6.585043 7.952683 35 H 6.010987 7.081348 9.173814 8.918105 9.959505 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232318 2.933766 38 H 6.183764 4.827190 2.704200 2.736356 2.159499 39 H 8.131849 6.856087 5.044668 4.638504 3.393213 40 H 6.936891 6.179001 5.902890 4.610728 3.394510 41 H 4.465774 3.771260 4.061737 2.659486 2.142594 42 H 2.684278 3.864670 6.049763 5.868279 7.063603 43 H 2.812450 3.524697 5.229459 5.430417 6.752147 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446447 3.707586 32 H 12.424563 13.664114 13.857841 12.841122 11.518695 33 H 9.575749 10.926300 11.472351 10.771195 9.400288 34 H 8.948229 10.227468 10.608995 9.791408 8.449732 35 H 11.198926 12.228299 12.148237 11.020637 9.873370 36 H 6.234691 7.305145 7.293880 6.206544 4.909625 37 H 2.874486 4.204789 5.250177 5.291783 4.306133 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258751 9.408763 9.522631 8.511972 7.226609 43 H 7.750228 9.004301 9.370717 8.570111 7.244688 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891968 4.154575 0.000000 34 H 11.994199 5.009012 3.572628 0.000000 35 H 13.357562 5.625492 7.020645 4.248599 0.000000 36 H 8.610217 6.654038 5.401522 4.512157 5.828830 37 H 6.580222 10.665105 7.289208 6.989736 10.101447 38 H 4.566884 12.443523 9.311958 8.855050 11.466927 39 H 2.665426 14.557962 11.648825 11.033942 13.189381 40 H 2.667060 13.165930 11.391352 10.310418 11.146993 41 H 4.582931 10.755151 8.959040 7.905270 9.018649 42 H 10.845862 4.578994 3.826620 4.525710 6.122094 43 H 10.746830 5.144519 2.779243 4.438794 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585527 2.201670 0.000000 39 H 8.302041 4.644863 2.446116 0.000000 40 H 6.531070 6.313440 4.946070 4.292225 0.000000 41 H 4.104117 4.788392 4.288635 4.944345 2.472205 42 H 2.671270 7.018270 8.424180 10.335937 8.854372 43 H 3.371640 6.048267 7.698205 9.818831 9.106245 41 42 43 41 H 0.000000 42 H 6.494976 0.000000 43 H 6.738123 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356113 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429326011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077415702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000063 -0.000035 0.000019 Rot= 1.000000 0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3315 2648. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001161 -0.000000188 -0.000000590 2 9 -0.000001778 0.000002786 0.000000628 3 9 0.000000867 -0.000000081 0.000000311 4 8 -0.000001514 0.000000069 -0.000000578 5 1 -0.000001758 0.000000694 -0.000000330 6 7 -0.000002486 -0.000000348 -0.000001208 7 7 -0.000000823 -0.000000580 -0.000000619 8 7 -0.000001340 -0.000000805 -0.000000962 9 7 0.000000658 -0.000000254 0.000000062 10 7 0.000003695 -0.000000765 0.000001051 11 6 -0.000001667 -0.000000377 -0.000000843 12 6 -0.000002084 -0.000000586 -0.000000986 13 6 -0.000000711 -0.000000917 -0.000000628 14 6 -0.000000761 -0.000000097 -0.000000225 15 6 -0.000000524 0.000000766 0.000000143 16 6 -0.000001279 0.000001435 0.000000148 17 6 -0.000001082 0.000002180 0.000000628 18 6 -0.000000238 0.000002087 0.000000953 19 6 0.000000458 0.000001313 0.000000873 20 6 0.000000388 0.000000862 0.000000504 21 6 0.000000059 -0.000000191 -0.000000199 22 6 -0.000000052 -0.000000249 -0.000000120 23 6 -0.000000540 -0.000000396 -0.000000397 24 6 0.000000325 -0.000000394 0.000000062 25 6 0.000001102 -0.000000422 0.000000185 26 6 0.000000854 -0.000000596 0.000000063 27 6 0.000001534 -0.000000631 0.000000270 28 6 0.000002453 -0.000000653 0.000000594 29 6 0.000002641 -0.000000495 0.000000835 30 6 0.000001990 -0.000000429 0.000000572 31 6 0.000003076 -0.000000680 0.000000919 32 1 -0.000001606 -0.000000241 -0.000000755 33 1 -0.000002616 -0.000000685 -0.000001336 34 1 -0.000001946 0.000001457 -0.000000060 35 1 -0.000000154 0.000002734 0.000001248 36 1 0.000000724 -0.000000167 0.000000204 37 1 -0.000000919 -0.000000439 -0.000000537 38 1 0.000000176 -0.000000665 -0.000000264 39 1 0.000001346 -0.000000785 0.000000154 40 1 0.000003361 -0.000000436 0.000001104 41 1 0.000002159 -0.000000294 0.000000697 42 1 0.000000030 -0.000001110 -0.000000531 43 1 -0.000000860 -0.000001427 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000029 Search for a local minimum. Step number 234 out of a maximum of 236 All quantities 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= -8.19D-12 DEPred=-9.62D-12 R= 8.51D-01 Trust test= 8.51D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.28694028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 -0.00000 -0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 -0.00000 -0.00000 2.66051 R7 2.56483 0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 0.00000 0.00000 -0.00000 -0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 -0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 -0.00000 0.00000 -0.00000 -0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 -0.00000 0.00000 -0.00000 -0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08065 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 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D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 -0.00000 -0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23470 D39 -0.06885 0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12383 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 0.00000 0.00000 0.00001 0.00001 0.10583 D46 -3.02627 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00001 0.00001 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00001 0.00001 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 -0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 -0.00000 -0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 0.00000 0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11529 -0.00000 0.00000 -0.00001 -0.00001 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00001 0.00001 -3.13308 D78 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D79 -3.08829 0.00000 0.00000 0.00008 0.00008 -3.08821 D80 0.05436 0.00000 0.00000 0.00008 0.00008 0.05444 D81 0.06363 0.00000 0.00000 0.00008 0.00008 0.06371 D82 -3.07690 0.00000 0.00000 0.00008 0.00008 -3.07682 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13496 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13650 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.345265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233328 5.344307 7.762071 2 9 0 -0.192793 7.364519 1.408812 3 9 0 2.988644 10.101254 4.849803 4 8 0 2.753294 5.899694 5.089458 5 1 0 1.810205 5.708275 5.017220 6 7 0 4.879506 6.223217 1.535626 7 7 0 4.822769 8.231656 2.565767 8 7 0 4.702743 7.230410 3.465417 9 7 0 1.899189 7.717134 8.766761 10 7 0 -0.129051 9.168654 15.927191 11 6 0 4.929766 7.575329 1.428899 12 6 0 4.726986 6.045080 2.832382 13 6 0 4.435478 7.514585 4.850579 14 6 0 2.939396 7.292767 5.172214 15 6 0 2.056325 8.057336 4.144988 16 6 0 1.276532 7.346208 3.234049 17 6 0 0.555202 8.056958 2.292424 18 6 0 0.538598 9.448520 2.268181 19 6 0 1.343693 10.156670 3.144539 20 6 0 2.093884 9.443101 4.035542 21 6 0 2.584503 7.821474 6.499728 22 6 0 2.229472 7.105357 7.620682 23 6 0 1.796149 5.502946 9.373469 24 6 0 1.660160 6.848508 9.749189 25 6 0 1.279215 7.323971 11.084327 26 6 0 1.084725 6.438182 12.147089 27 6 0 0.722446 6.908537 13.395460 28 6 0 0.550630 8.280951 13.594279 29 6 0 0.744773 9.175767 12.537568 30 6 0 1.106479 8.695415 11.294129 31 6 0 0.175612 8.770772 14.882164 32 1 0 5.055393 8.089309 0.490457 33 1 0 4.634171 5.108346 3.353485 34 1 0 1.258242 6.267573 3.202133 35 1 0 -0.146264 9.934199 1.579231 36 1 0 2.592003 8.895554 6.618911 37 1 0 1.648489 4.628802 9.985845 38 1 0 1.217972 5.374855 12.012030 39 1 0 0.573521 6.221118 14.214759 40 1 0 0.611103 10.235619 12.696351 41 1 0 1.258206 9.376599 10.470337 42 1 0 4.713460 8.545374 5.033833 43 1 0 5.020847 6.851100 5.483623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094450 0.000000 3 F 5.628530 5.426940 0.000000 4 O 2.778791 4.936831 4.214965 0.000000 5 H 2.801021 4.446993 4.551375 0.965027 0.000000 6 N 6.822270 5.200660 5.440432 4.153934 4.669826 7 N 6.484101 5.219802 3.475088 4.011208 4.631697 8 N 5.302511 5.311675 3.618896 2.865077 3.618254 9 N 2.598338 7.657684 4.713120 4.189885 4.254702 10 N 9.320711 14.630184 11.545488 11.681202 11.608722 11 C 7.235835 5.126934 4.674488 4.576513 5.108189 12 C 5.568775 5.288828 4.852254 3.001832 3.659859 13 C 4.246923 5.769677 2.963813 2.344073 3.191016 14 C 3.316985 4.896830 2.827362 1.407883 1.951848 15 C 4.524948 3.609042 2.354482 2.456260 2.517827 16 C 5.042426 2.343233 3.623847 2.777728 2.479381 17 C 6.331795 1.348976 4.079336 4.160385 3.809968 18 C 7.063959 2.369917 3.618503 5.045657 4.812861 19 C 6.728439 3.629001 2.369992 4.887897 4.848998 20 C 5.541352 4.055750 1.377237 3.755169 3.872091 21 C 2.802354 5.817182 2.843058 2.389684 2.694991 22 C 1.766720 6.672470 4.150845 2.852210 2.984231 23 C 1.677169 8.417666 6.559729 4.407526 4.361109 24 C 2.557299 8.559298 6.029031 4.879373 4.869721 25 C 3.983313 9.786932 7.035960 6.335608 6.300969 26 C 4.663071 10.853605 8.384115 7.272155 7.203758 27 C 6.038596 12.030183 9.399859 8.609981 8.533391 28 C 6.743145 12.242473 9.258687 9.102423 9.042740 29 C 6.300893 11.314100 8.061836 8.380999 8.349508 30 C 4.997514 10.058771 6.859173 7.001856 6.986975 31 C 8.165206 13.551549 10.503885 10.525428 10.457912 32 H 8.268945 5.377002 5.227167 5.589712 6.057404 33 H 5.025471 5.672006 5.465882 2.679092 3.332074 34 H 4.753552 2.554367 4.517325 2.435675 1.977882 35 H 8.059596 2.575746 4.533453 6.083286 5.788434 36 H 3.747908 6.102810 2.177333 3.367554 3.651763 37 H 2.408143 9.189121 7.623823 5.177873 5.087106 38 H 4.369672 10.880131 8.761942 7.110181 7.027751 39 H 6.720188 12.879707 10.420685 9.387536 9.294467 40 H 7.134681 11.674674 8.199944 9.014103 8.994652 41 H 4.954285 9.394950 5.925364 6.578603 6.595285 42 H 4.882742 6.213414 2.330154 3.293170 4.059347 43 H 3.902821 6.636997 3.885239 2.490449 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962625 6.874909 6.016732 0.000000 10 N 15.520258 14.280271 13.505511 7.582377 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437966 12 C 1.317790 2.204852 1.343997 6.782998 14.311249 13 C 3.585207 2.425809 1.439048 4.670146 12.093892 14 C 4.258255 3.349951 2.454880 3.766017 11.340365 15 C 4.259474 3.190226 2.854673 4.636940 12.034584 16 C 4.138499 3.715699 3.435966 5.579981 12.900110 17 C 4.757621 4.279880 4.388758 6.621089 13.697115 18 C 5.457353 4.463568 4.867597 6.861519 13.678182 19 C 5.528348 4.018038 4.466451 6.153803 12.905090 20 C 4.937300 3.327860 3.468025 5.039970 12.100747 21 C 5.697699 4.544682 3.747444 2.370650 9.902290 22 C 6.695428 5.791883 4.837244 1.340469 8.877946 23 C 8.453264 7.934173 6.807165 2.298117 7.752102 24 C 8.844083 7.969740 6.992063 1.332971 6.837549 25 C 10.264085 9.270735 8.353268 2.431061 5.370234 26 C 11.271634 10.439888 9.438702 3.704820 4.818496 27 C 12.585963 11.655279 10.702902 4.843904 3.498978 28 C 12.976308 11.827159 10.997160 5.043951 2.586979 29 C 12.118428 10.814722 10.087312 4.204673 3.500453 30 C 10.750622 9.497904 8.738883 2.823652 4.818274 31 C 14.378691 13.174990 12.377793 6.440422 1.158970 32 H 2.146068 2.093152 3.116482 8.865514 16.319810 33 H 2.146564 3.226629 2.126120 6.602232 14.045373 34 H 3.986573 4.119277 3.586218 5.785942 13.125089 35 H 6.247532 5.344455 5.863536 7.794860 14.368379 36 H 6.181735 4.673870 4.143966 2.545962 9.701691 37 H 9.186285 8.838222 7.655900 3.329687 7.685669 38 H 11.130212 10.506558 9.414420 4.059816 5.615681 39 H 13.390367 12.561743 11.559303 5.803115 3.480518 40 H 12.604779 11.152701 10.534845 4.841861 3.482035 41 H 10.143308 8.746384 8.095669 2.463098 5.634269 42 H 4.202076 2.490324 2.046747 4.747721 11.937490 43 H 4.000113 3.234046 2.078033 4.612348 11.872684 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248978 3.197970 1.546258 0.000000 15 C 3.983232 3.592290 2.540238 1.555498 0.000000 16 C 4.081321 3.709435 3.552529 2.554301 1.394127 17 C 4.484914 4.662939 4.679196 3.815961 2.384400 18 C 4.847225 5.426262 5.059106 4.341026 2.785909 19 C 4.739901 5.333787 4.410251 3.854825 2.432271 20 C 4.280817 4.464009 3.141102 2.575044 1.390587 21 C 5.592329 4.603828 2.497995 1.472336 2.424748 22 C 6.771310 5.503597 3.564744 2.556191 3.607866 23 C 8.788090 7.188153 5.609749 4.707550 5.824914 24 C 8.969159 7.608754 5.669429 4.773103 5.746763 25 C 10.325550 9.034229 6.989846 6.140868 7.021122 26 C 11.443646 10.009214 8.100941 7.267669 8.221879 27 C 12.702154 11.329630 9.336428 8.525507 9.416486 28 C 12.948792 11.758381 9.598524 8.809875 9.571115 29 C 11.978234 10.947596 8.687383 7.912680 8.567757 30 C 10.639308 9.577761 7.348192 6.542542 7.240136 31 C 14.318569 13.165929 10.970742 10.203242 10.923966 32 H 1.077326 3.125913 4.441313 5.199112 4.727687 33 H 3.142835 1.075934 2.840908 3.309341 3.996038 34 H 4.281900 3.495484 3.790415 2.785412 2.174664 35 H 5.599371 6.359576 6.127692 5.422913 3.867443 36 H 5.843317 5.198188 2.903872 2.186902 2.666432 37 H 9.626532 7.915493 6.516595 5.651035 6.785042 38 H 11.429006 9.850296 8.137394 7.309226 8.353975 39 H 13.575307 12.117788 10.211544 9.408157 10.342664 40 H 12.356516 11.480375 9.142539 8.407971 8.942002 41 H 9.923332 9.026063 6.718916 5.936233 6.510568 42 H 3.739428 3.331372 1.083228 2.176115 2.844046 43 H 4.119902 2.786594 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549834 4.677064 4.973832 4.272007 2.990417 22 C 4.495403 5.665603 6.082659 5.489169 4.282133 23 C 6.431182 7.629164 8.223996 7.788546 6.641305 24 C 6.545375 7.634438 7.998966 7.393612 6.290134 25 C 7.850310 8.852064 9.098717 8.430218 7.405387 26 C 8.961227 10.000763 10.341819 9.743722 8.708911 27 C 10.185914 11.163524 11.414975 10.771151 9.793514 28 C 10.427610 11.304076 11.386127 10.646330 9.752009 29 C 9.496606 10.307796 10.275077 9.463079 8.612549 30 C 8.173993 9.041141 9.075098 8.282955 7.363496 31 C 11.786433 12.615673 12.637393 11.876741 11.035443 32 H 4.728560 4.847664 5.040753 5.009476 4.813618 33 H 4.036835 5.143750 6.065370 6.029634 5.070342 34 H 1.079263 2.126908 3.392430 3.890462 3.387750 35 H 3.385331 2.127142 1.086081 2.172476 3.360492 36 H 3.948193 4.854925 4.842634 3.901276 2.687327 37 H 7.287620 8.493307 9.166454 8.800778 7.666939 38 H 8.996812 10.104637 10.582953 10.075414 8.996789 39 H 11.060563 12.062865 12.374897 11.774188 10.784671 40 H 9.915980 10.629742 10.458085 9.580190 8.822491 41 H 7.515762 8.313479 8.233977 7.367709 6.489173 42 H 4.060751 5.004497 5.088612 4.185813 2.943582 43 H 4.396091 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551545 1.467575 0.000000 26 C 6.004625 4.716347 3.012268 2.499883 1.397108 27 C 7.200822 5.971426 4.393737 3.765395 2.413278 28 C 7.394621 6.315410 5.204216 4.250608 2.783255 29 C 6.455558 5.537752 4.960497 3.745548 2.413854 30 C 5.092603 4.157356 3.788989 2.470722 1.398111 31 C 8.773208 7.727942 6.606856 5.678593 4.211264 32 H 6.502950 7.732664 9.809172 9.939382 11.272770 33 H 4.632607 5.289575 6.667106 7.264843 8.713819 34 H 3.879138 4.600950 6.241746 6.585056 7.952698 35 H 6.010989 7.081356 9.173828 8.918120 9.959525 36 H 1.080699 2.083214 4.441932 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933762 38 H 6.183755 4.827185 2.704200 2.736354 2.159499 39 H 8.131844 6.856085 5.044668 4.638504 3.393213 40 H 6.936898 6.179004 5.902887 4.610728 3.394510 41 H 4.465783 3.771264 4.061734 2.659486 2.142594 42 H 2.684276 3.864665 6.049754 5.868269 7.063593 43 H 2.812448 3.524690 5.229446 5.430403 6.752133 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428009 2.446446 3.707586 32 H 12.424552 13.664104 13.857842 12.841133 11.518707 33 H 9.575725 10.926278 11.472341 10.771199 9.400293 34 H 8.948265 10.227503 10.609011 9.791404 8.449725 35 H 11.198977 12.228350 12.148262 11.020631 9.873357 36 H 6.234686 7.305141 7.293881 6.206551 4.909633 37 H 2.874485 4.204785 5.250171 5.291776 4.306127 38 H 1.080120 2.124053 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864546 3.385280 2.139483 1.079659 42 H 8.258716 9.408732 9.522622 8.511986 7.226626 43 H 7.750183 9.004260 9.370702 8.570124 7.244705 31 32 33 34 35 31 C 0.000000 32 H 15.211768 0.000000 33 H 12.891958 4.154575 0.000000 34 H 11.994217 5.009018 3.572620 0.000000 35 H 13.357590 5.625503 7.020641 4.248600 0.000000 36 H 8.610219 6.654042 5.401519 4.512159 5.828831 37 H 6.580215 10.665106 7.289202 6.989750 10.101462 38 H 4.566885 12.443501 9.311921 8.855104 11.466999 39 H 2.665426 14.557945 11.648795 11.033990 13.189451 40 H 2.667060 13.165949 11.391364 10.310401 11.146965 41 H 4.582931 10.755173 8.959058 7.905241 9.018604 42 H 10.845852 4.578993 3.826621 4.525708 6.122093 43 H 10.746815 5.144517 2.779245 4.438795 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585516 2.201674 0.000000 39 H 8.302035 4.644862 2.446117 0.000000 40 H 6.531081 6.313432 4.946071 4.292225 0.000000 41 H 4.104132 4.788385 4.288635 4.944345 2.472205 42 H 2.671269 7.018263 8.424125 10.335892 8.854403 43 H 3.371640 6.048257 7.698134 9.818774 9.106276 41 42 43 41 H 0.000000 42 H 6.495021 0.000000 43 H 6.738169 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356116 0.0584201 0.0556192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0425238039 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0073327799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= -0.000075 0.000041 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2002 764. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1927 1810. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001098 -0.000000320 -0.000000563 2 9 -0.000001792 0.000002792 0.000000677 3 9 0.000000979 0.000000026 0.000000377 4 8 -0.000001682 0.000000078 -0.000000594 5 1 -0.000001693 0.000000662 -0.000000369 6 7 -0.000002412 -0.000000429 -0.000001071 7 7 -0.000000992 -0.000000610 -0.000000669 8 7 -0.000001146 -0.000000664 -0.000000709 9 7 0.000000612 -0.000000308 0.000000156 10 7 0.000003646 -0.000000746 0.000001111 11 6 -0.000001625 -0.000000392 -0.000000814 12 6 -0.000002287 -0.000000624 -0.000001314 13 6 -0.000000605 -0.000000898 -0.000000773 14 6 -0.000000626 -0.000000047 -0.000000394 15 6 -0.000000564 0.000000769 0.000000133 16 6 -0.000001232 0.000001434 0.000000260 17 6 -0.000001098 0.000002027 0.000000557 18 6 -0.000000217 0.000002207 0.000000929 19 6 0.000000500 0.000001427 0.000000897 20 6 0.000000194 0.000000672 0.000000439 21 6 -0.000000021 -0.000000118 0.000000083 22 6 -0.000000126 -0.000000172 -0.000000164 23 6 -0.000000580 -0.000000334 -0.000000370 24 6 0.000000464 -0.000000358 -0.000000112 25 6 0.000001065 -0.000000507 0.000000215 26 6 0.000000856 -0.000000598 0.000000040 27 6 0.000001501 -0.000000682 0.000000275 28 6 0.000002392 -0.000000562 0.000000732 29 6 0.000002679 -0.000000495 0.000000811 30 6 0.000001990 -0.000000368 0.000000613 31 6 0.000003188 -0.000000751 0.000000742 32 1 -0.000001615 -0.000000237 -0.000000730 33 1 -0.000002580 -0.000000651 -0.000001342 34 1 -0.000001903 0.000001447 -0.000000034 35 1 -0.000000136 0.000002701 0.000001262 36 1 0.000000720 -0.000000223 0.000000167 37 1 -0.000000906 -0.000000421 -0.000000582 38 1 0.000000137 -0.000000635 -0.000000241 39 1 0.000001337 -0.000000775 0.000000127 40 1 0.000003376 -0.000000450 0.000001097 41 1 0.000002182 -0.000000306 0.000000702 42 1 0.000000032 -0.000001140 -0.000000533 43 1 -0.000000913 -0.000001420 -0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003646 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000028 Search for a local minimum. Step number 235 out of a maximum of 236 All quantities 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= 9.09D-12 DEPred=-1.35D-11 R=-6.76D-01 Trust test=-6.76D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-9.17769713D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00000 0.00000 0.00000 0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 -0.00000 0.00000 -0.00000 -0.00000 2.54920 R4 2.60260 0.00000 0.00000 0.00000 0.00000 2.60260 R5 1.82364 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.66051 0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 0.00000 0.00000 0.00000 0.00000 2.56483 R8 2.49026 -0.00000 0.00000 -0.00000 -0.00000 2.49026 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48891 -0.00000 0.00000 -0.00000 -0.00000 2.48891 R11 2.53979 0.00000 0.00000 0.00000 0.00000 2.53979 R12 2.71941 -0.00000 0.00000 -0.00000 -0.00000 2.71941 R13 2.53312 -0.00000 0.00000 -0.00000 -0.00000 2.53312 R14 2.51895 -0.00000 0.00000 -0.00000 -0.00000 2.51895 R15 2.19014 0.00000 0.00000 0.00000 0.00000 2.19014 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92200 0.00000 0.00000 -0.00000 -0.00000 2.92200 R19 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 R20 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R21 2.93947 -0.00000 0.00000 -0.00000 -0.00000 2.93947 R22 2.78231 0.00000 0.00000 0.00000 0.00000 2.78231 R23 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R24 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R25 2.61312 -0.00000 0.00000 -0.00000 -0.00000 2.61312 R26 2.03951 0.00000 0.00000 0.00000 0.00000 2.03951 R27 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R28 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58130 R31 2.60166 -0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65249 -0.00000 0.00000 0.00000 0.00000 2.65249 R34 2.03612 -0.00000 0.00000 -0.00000 -0.00000 2.03612 R35 2.77332 0.00000 0.00000 0.00000 0.00000 2.77332 R36 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R37 2.64205 0.00000 0.00000 0.00000 0.00000 2.64205 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R40 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R41 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R45 2.04087 -0.00000 0.00000 -0.00000 -0.00000 2.04087 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91587 -0.00000 0.00000 -0.00000 -0.00000 1.91587 A6 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10712 A7 2.25349 0.00000 0.00000 0.00000 0.00000 2.25349 A8 1.95726 -0.00000 0.00000 0.00000 0.00000 1.95726 A9 2.01037 0.00000 0.00000 0.00000 0.00000 2.01037 A10 2.15089 -0.00000 0.00000 0.00000 0.00000 2.15089 A11 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A12 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A13 2.21964 -0.00000 0.00000 -0.00000 -0.00000 2.21964 A14 2.13905 -0.00000 0.00000 -0.00000 -0.00000 2.13905 A15 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A18 1.92796 0.00000 0.00000 0.00000 0.00000 1.92796 A19 1.88817 -0.00000 0.00000 -0.00000 -0.00000 1.88817 A20 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A21 1.83135 0.00000 0.00000 0.00000 0.00000 1.83135 A22 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A23 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A24 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A25 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A26 1.85676 0.00000 0.00000 -0.00000 -0.00000 1.85676 A27 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A28 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A29 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A30 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06524 A31 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A33 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A34 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A35 2.13171 -0.00000 0.00000 -0.00000 -0.00000 2.13171 A36 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A37 2.05517 -0.00000 0.00000 -0.00000 -0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A40 2.03447 0.00000 0.00000 -0.00000 -0.00000 2.03447 A41 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A42 2.16167 0.00000 0.00000 0.00000 0.00000 2.16167 A43 2.22622 -0.00000 0.00000 -0.00000 -0.00000 2.22622 A44 2.04278 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09479 A64 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A66 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A67 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A68 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A71 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D2 3.08064 0.00000 0.00000 0.00000 0.00000 3.08064 D3 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76893 0.00000 0.00000 0.00000 0.00000 -0.76893 D7 1.31532 -0.00000 0.00000 0.00000 0.00000 1.31532 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D10 -0.01130 -0.00000 0.00000 -0.00000 -0.00000 -0.01130 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.01279 -0.00000 0.00000 -0.00000 -0.00000 -0.01279 D13 -3.04105 -0.00000 0.00000 0.00000 0.00000 -3.04104 D14 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12777 D16 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D17 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D18 3.03192 0.00000 0.00000 -0.00000 -0.00000 3.03191 D19 -0.11254 -0.00000 0.00000 -0.00000 -0.00000 -0.11255 D20 1.75961 -0.00000 0.00000 -0.00000 -0.00000 1.75961 D21 -0.34793 -0.00000 0.00000 -0.00001 -0.00001 -0.34794 D22 -2.44058 -0.00000 0.00000 -0.00001 -0.00001 -2.44059 D23 -1.24438 0.00000 0.00000 -0.00000 -0.00000 -1.24438 D24 2.93126 0.00000 0.00000 -0.00000 -0.00000 2.93126 D25 0.83861 -0.00000 0.00000 -0.00000 -0.00000 0.83861 D26 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D27 -3.08109 -0.00000 0.00000 -0.00000 -0.00000 -3.08109 D28 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21157 -0.00000 0.00000 -0.00000 -0.00000 1.21157 D31 -0.89093 0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 0.00000 0.00000 0.00000 0.00000 -2.94791 D33 -2.99364 -0.00000 0.00000 0.00000 0.00000 -2.99364 D34 1.18706 0.00000 0.00000 0.00000 0.00000 1.18706 D35 -0.86993 -0.00000 0.00000 0.00000 0.00000 -0.86993 D36 -0.88900 -0.00000 0.00000 0.00000 0.00000 -0.88900 D37 -2.99149 0.00000 0.00000 0.00000 0.00000 -2.99149 D38 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 0.00000 0.00000 -0.06885 D40 -3.12383 -0.00000 0.00000 0.00000 0.00000 -3.12382 D41 1.95881 -0.00000 0.00000 0.00000 0.00000 1.95881 D42 -1.09617 -0.00000 0.00000 0.00000 0.00000 -1.09617 D43 -2.21107 0.00000 0.00000 0.00000 0.00000 -2.21107 D44 1.01714 0.00000 0.00000 0.00000 0.00000 1.01714 D45 0.10583 0.00000 0.00000 -0.00000 -0.00000 0.10582 D46 -3.02626 0.00000 0.00000 -0.00000 -0.00000 -3.02626 D47 -1.94372 -0.00000 0.00000 -0.00001 -0.00001 -1.94373 D48 1.20737 -0.00000 0.00000 -0.00000 -0.00000 1.20737 D49 2.24536 -0.00000 0.00000 -0.00001 -0.00001 2.24535 D50 -0.88673 -0.00000 0.00000 -0.00000 -0.00000 -0.88673 D51 -3.08658 0.00000 0.00000 0.00000 0.00000 -3.08658 D52 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D53 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D54 3.05263 0.00000 0.00000 -0.00000 -0.00000 3.05263 D55 0.03974 0.00000 0.00000 -0.00000 -0.00000 0.03974 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D57 -3.01668 0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 -0.00000 0.00000 -0.00000 -0.00000 0.07831 D59 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D60 -0.05173 0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D63 -3.10151 -0.00000 0.00000 -0.00000 -0.00000 -3.10151 D64 0.08317 -0.00000 0.00000 -0.00000 -0.00000 0.08317 D65 0.08692 -0.00000 0.00000 -0.00000 -0.00000 0.08692 D66 -3.01159 -0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03819 D68 3.05812 -0.00000 0.00000 -0.00000 -0.00000 3.05812 D69 3.04963 -0.00000 0.00000 -0.00000 -0.00000 3.04963 D70 -0.04406 0.00000 0.00000 0.00000 0.00000 -0.04406 D71 0.08588 -0.00000 0.00000 0.00000 0.00000 0.08589 D72 -3.11530 0.00000 0.00000 0.00001 0.00001 -3.11530 D73 -3.06508 -0.00000 0.00000 0.00000 0.00000 -3.06508 D74 0.01692 -0.00000 0.00000 0.00000 0.00000 0.01692 D75 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D76 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D77 -3.13308 0.00000 0.00000 -0.00001 -0.00001 -3.13309 D78 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D79 -3.08821 -0.00000 0.00000 -0.00006 -0.00006 -3.08827 D80 0.05444 -0.00000 0.00000 -0.00005 -0.00005 0.05439 D81 0.06371 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0.00000 0.00000 0.00110 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.929311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233353 5.344308 7.762076 2 9 0 -0.192803 7.364493 1.408831 3 9 0 2.988634 10.101256 4.849799 4 8 0 2.753314 5.899695 5.089462 5 1 0 1.810226 5.708269 5.017225 6 7 0 4.879504 6.223228 1.535619 7 7 0 4.822755 8.231668 2.565758 8 7 0 4.702746 7.230422 3.465411 9 7 0 1.899197 7.717134 8.766762 10 7 0 -0.129071 9.168658 15.927183 11 6 0 4.929750 7.575340 1.428890 12 6 0 4.726995 6.045092 2.832376 13 6 0 4.435485 7.514597 4.850573 14 6 0 2.939406 7.292769 5.172215 15 6 0 2.056324 8.057331 4.144993 16 6 0 1.276532 7.346196 3.234060 17 6 0 0.555192 8.056939 2.292436 18 6 0 0.538580 9.448501 2.268190 19 6 0 1.343675 10.156658 3.144543 20 6 0 2.093874 9.443096 4.035544 21 6 0 2.584514 7.821475 6.499730 22 6 0 2.229486 7.105357 7.620684 23 6 0 1.796168 5.502946 9.373472 24 6 0 1.660169 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084665 6.438178 12.147074 27 6 0 0.722381 6.908533 13.395442 28 6 0 0.550622 8.280953 13.594275 29 6 0 0.744828 9.175773 12.537579 30 6 0 1.106539 8.695420 11.294141 31 6 0 0.175597 8.770775 14.882158 32 1 0 5.055365 8.089320 0.490447 33 1 0 4.634193 5.108357 3.353481 34 1 0 1.258249 6.267560 3.202146 35 1 0 -0.146289 9.934174 1.579243 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648516 4.628800 9.985848 38 1 0 1.217862 5.374846 12.012005 39 1 0 0.573405 6.221111 14.214729 40 1 0 0.611202 10.235630 12.696372 41 1 0 1.258314 9.376607 10.470361 42 1 0 4.713461 8.545389 5.033825 43 1 0 5.020861 6.851117 5.483615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094442 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440430 4.153933 4.669822 7 N 6.484102 5.219798 3.475083 4.011206 4.631692 8 N 5.302514 5.311675 3.618895 2.865076 3.618252 9 N 2.598337 7.657674 4.713121 4.189885 4.254700 10 N 9.320712 14.630161 11.545487 11.681201 11.608718 11 C 7.235835 5.126930 4.674484 4.576511 5.108183 12 C 5.568778 5.288829 4.852253 3.001832 3.659858 13 C 4.246927 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524945 3.609041 2.354482 2.456260 2.517826 16 C 5.042419 2.343233 3.623847 2.777727 2.479378 17 C 6.331789 1.348976 4.079336 4.160384 3.809965 18 C 7.063953 2.369917 3.618503 5.045656 4.812859 19 C 6.728436 3.629001 2.369992 4.887896 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766721 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417653 6.559730 4.407526 4.361106 24 C 2.557299 8.559284 6.029032 4.879373 4.869718 25 C 3.983313 9.786915 7.035962 6.335607 6.300966 26 C 4.663072 10.853563 8.384120 7.272155 7.203745 27 C 6.038597 12.030142 9.399862 8.609980 8.533379 28 C 6.743146 12.242452 9.258686 9.102422 9.042737 29 C 6.300894 11.314102 8.061832 8.380999 8.349513 30 C 4.997514 10.058778 6.859170 7.001856 6.986982 31 C 8.165207 13.551527 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227162 5.589708 6.057397 33 H 5.025476 5.672011 5.465883 2.679095 3.332076 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059590 2.575745 4.533453 6.083285 5.788432 36 H 3.747909 6.102808 2.177335 3.367554 3.651763 37 H 2.408142 9.189107 7.623824 5.177871 5.087103 38 H 4.369674 10.880072 8.761951 7.110181 7.027731 39 H 6.720190 12.879652 10.420690 9.387535 9.294450 40 H 7.134682 11.674692 8.199936 9.014103 8.994662 41 H 4.954286 9.394981 5.925356 6.578603 6.595301 42 H 4.882746 6.213415 2.330154 3.293170 4.059347 43 H 3.902827 6.636996 3.885238 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311254 13 C 3.585207 2.425809 1.439048 4.670151 12.093898 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636936 12.034576 16 C 4.138498 3.715695 3.435967 5.579973 12.900096 17 C 4.757620 4.279875 4.388759 6.621081 13.697097 18 C 5.457350 4.463562 4.867596 6.861512 13.678164 19 C 5.528345 4.018031 4.466450 6.153798 12.905077 20 C 4.937298 3.327855 3.468024 5.039967 12.100739 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837246 1.340468 8.877946 23 C 8.453267 7.934175 6.807170 2.298117 7.752104 24 C 8.844085 7.969742 6.992068 1.332971 6.837549 25 C 10.264088 9.270738 8.353273 2.431061 5.370234 26 C 11.271645 10.439901 9.438720 3.704821 4.818496 27 C 12.585973 11.655292 10.702918 4.843905 3.498977 28 C 12.976311 11.827162 10.997165 5.043950 2.586979 29 C 12.118423 10.814714 10.087305 4.204671 3.500453 30 C 10.750617 9.497895 8.738875 2.823650 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045380 34 H 3.986574 4.119273 3.586220 5.785934 13.125075 35 H 6.247529 5.344449 5.863535 7.794851 14.368357 36 H 6.181734 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655904 3.329687 7.685674 38 H 11.130231 10.506582 9.414449 4.059819 5.615680 39 H 13.390382 12.561762 11.559326 5.803116 3.480517 40 H 12.604768 11.152685 10.534830 4.841858 3.482036 41 H 10.143295 8.746364 8.095650 2.463094 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000113 3.234047 2.078033 4.612356 11.872696 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592290 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662939 4.679196 3.815961 2.384400 18 C 4.847219 5.426262 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410251 3.854825 2.432271 20 C 4.280812 4.464008 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503599 3.564748 2.556191 3.607862 23 C 8.788091 7.188158 5.609756 4.707550 5.824909 24 C 8.969160 7.608759 5.669436 4.773104 5.746758 25 C 10.325552 9.034233 6.989853 6.140868 7.021116 26 C 11.443657 10.009229 8.100963 7.267671 8.221866 27 C 12.702164 11.329644 9.336447 8.525509 9.416473 28 C 12.948793 11.758386 9.598531 8.809875 9.571107 29 C 11.978227 10.947592 8.687376 7.912677 8.567756 30 C 10.639300 9.577756 7.348183 6.542539 7.240137 31 C 14.318570 13.165934 10.970748 10.203241 10.923958 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996041 34 H 4.281898 3.495486 3.790415 2.785411 2.174664 35 H 5.599364 6.359575 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903873 2.186902 2.666431 37 H 9.626532 7.915496 6.516600 5.651035 6.785037 38 H 11.429025 9.850321 8.137428 7.309232 8.353959 39 H 13.575322 12.117807 10.211571 9.408160 10.342647 40 H 12.356502 11.480365 9.142523 8.407967 8.942005 41 H 9.923316 9.026049 6.718892 5.936228 6.510576 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272007 2.990417 22 C 4.495398 5.665597 6.082654 5.489166 4.282130 23 C 6.431173 7.629153 8.223987 7.788540 6.641302 24 C 6.545365 7.634426 7.998956 7.393605 6.290130 25 C 7.850299 8.852050 9.098705 8.430210 7.405382 26 C 8.961201 10.000730 10.341789 9.743703 8.708900 27 C 10.185889 11.163491 11.414945 10.771131 9.793503 28 C 10.427597 11.304060 11.386111 10.646319 9.752002 29 C 9.496606 10.307798 10.275080 9.463079 8.612547 30 C 8.173997 9.041147 9.075104 8.282959 7.363497 31 C 11.786419 12.615655 12.637375 11.876729 11.035435 32 H 4.728555 4.847656 5.040743 5.009467 4.813612 33 H 4.036840 5.143754 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287610 8.493296 9.166445 8.800773 7.666936 38 H 8.996776 10.104591 10.582911 10.075388 8.996776 39 H 11.060529 12.062822 12.374856 11.774161 10.784657 40 H 9.915990 10.629756 10.458099 9.580198 8.822492 41 H 7.515781 8.313505 8.234003 7.367726 6.489180 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716349 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455555 5.537751 4.960499 3.745548 2.413854 30 C 5.092600 4.157355 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211264 32 H 6.502948 7.732662 9.809172 9.939381 11.272770 33 H 4.632610 5.289579 6.667112 7.264849 8.713826 34 H 3.879135 4.600944 6.241736 6.585046 7.952686 35 H 6.010987 7.081350 9.173818 8.918109 9.959510 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933765 38 H 6.183761 4.827188 2.704200 2.736356 2.159499 39 H 8.131847 6.856087 5.044668 4.638504 3.393213 40 H 6.936893 6.179001 5.902889 4.610728 3.394510 41 H 4.465776 3.771261 4.061736 2.659486 2.142594 42 H 2.684277 3.864669 6.049761 5.868277 7.063601 43 H 2.812450 3.524696 5.229455 5.430413 6.752144 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424560 13.664111 13.857841 12.841125 11.518698 33 H 9.575742 10.926294 11.472349 10.771197 9.400290 34 H 8.948239 10.227477 10.608998 9.791405 8.449728 35 H 11.198941 12.228314 12.148244 11.020634 9.873365 36 H 6.234690 7.305144 7.293880 6.206546 4.909628 37 H 2.874486 4.204788 5.250175 5.291781 4.306131 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258741 9.408755 9.522629 8.511977 7.226615 43 H 7.750215 9.004290 9.370714 8.570116 7.244694 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891965 4.154575 0.000000 34 H 11.994203 5.009013 3.572626 0.000000 35 H 13.357569 5.625493 7.020644 4.248599 0.000000 36 H 8.610217 6.654039 5.401521 4.512157 5.828830 37 H 6.580220 10.665105 7.289207 6.989739 10.101452 38 H 4.566884 12.443516 9.311947 8.855065 11.466948 39 H 2.665426 14.557957 11.648817 11.033955 13.189401 40 H 2.667060 13.165935 11.391356 10.310411 11.146983 41 H 4.582931 10.755157 8.959045 7.905259 9.018635 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746826 5.144519 2.779243 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585524 2.201672 0.000000 39 H 8.302039 4.644863 2.446116 0.000000 40 H 6.531073 6.313438 4.946070 4.292225 0.000000 41 H 4.104121 4.788390 4.288635 4.944345 2.472205 42 H 2.671270 7.018268 8.424165 10.335925 8.854382 43 H 3.371640 6.048265 7.698185 9.818815 9.106255 41 42 43 41 H 0.000000 42 H 6.494990 0.000000 43 H 6.738138 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0428646511 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0076736207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-12252.chk" B after Tr= 0.000053 -0.000029 0.000016 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2323 1938. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3287 1769. Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001154 -0.000000197 -0.000000581 2 9 -0.000001780 0.000002786 0.000000635 3 9 0.000000927 -0.000000035 0.000000360 4 8 -0.000001516 0.000000079 -0.000000573 5 1 -0.000001762 0.000000684 -0.000000334 6 7 -0.000002482 -0.000000348 -0.000001196 7 7 -0.000000839 -0.000000593 -0.000000616 8 7 -0.000001321 -0.000000790 -0.000000946 9 7 0.000000656 -0.000000233 0.000000061 10 7 0.000003691 -0.000000764 0.000001054 11 6 -0.000001664 -0.000000385 -0.000000844 12 6 -0.000002097 -0.000000578 -0.000001014 13 6 -0.000000707 -0.000000925 -0.000000649 14 6 -0.000000747 -0.000000062 -0.000000269 15 6 -0.000000531 0.000000711 0.000000148 16 6 -0.000001258 0.000001435 0.000000176 17 6 -0.000001073 0.000002209 0.000000622 18 6 -0.000000217 0.000002134 0.000000979 19 6 0.000000419 0.000001264 0.000000826 20 6 0.000000308 0.000000835 0.000000447 21 6 0.000000058 -0.000000180 -0.000000193 22 6 -0.000000066 -0.000000265 -0.000000104 23 6 -0.000000544 -0.000000409 -0.000000400 24 6 0.000000335 -0.000000400 0.000000043 25 6 0.000001100 -0.000000425 0.000000193 26 6 0.000000848 -0.000000615 0.000000075 27 6 0.000001522 -0.000000616 0.000000275 28 6 0.000002439 -0.000000642 0.000000637 29 6 0.000002647 -0.000000504 0.000000849 30 6 0.000001997 -0.000000401 0.000000567 31 6 0.000003095 -0.000000695 0.000000879 32 1 -0.000001607 -0.000000239 -0.000000754 33 1 -0.000002611 -0.000000683 -0.000001336 34 1 -0.000001943 0.000001466 -0.000000059 35 1 -0.000000142 0.000002718 0.000001262 36 1 0.000000722 -0.000000167 0.000000205 37 1 -0.000000917 -0.000000441 -0.000000535 38 1 0.000000171 -0.000000666 -0.000000268 39 1 0.000001343 -0.000000787 0.000000145 40 1 0.000003366 -0.000000435 0.000001098 41 1 0.000002165 -0.000000298 0.000000697 42 1 0.000000031 -0.000001114 -0.000000528 43 1 -0.000000861 -0.000001428 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000023 Search for a local minimum. Step number 236 out of a maximum of 236 All quantities 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=-6.93D-12 R=-2.36D+00 Trust test=-2.36D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00093 0.00343 0.00514 0.00620 0.00996 Eigenvalues --- 0.01177 0.01350 0.01532 0.01622 0.01840 Eigenvalues --- 0.01873 0.01877 0.01968 0.02088 0.02119 Eigenvalues --- 0.02124 0.02161 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02295 Eigenvalues --- 0.02323 0.02388 0.02482 0.02493 0.02507 Eigenvalues --- 0.02731 0.03757 0.04700 0.05098 0.05497 Eigenvalues --- 0.05570 0.06460 0.06573 0.07270 0.07357 Eigenvalues --- 0.07957 0.08384 0.09152 0.11892 0.12757 Eigenvalues --- 0.14374 0.15807 0.15887 0.15952 0.15992 Eigenvalues --- 0.16003 0.16007 0.16016 0.16089 0.16103 Eigenvalues --- 0.16143 0.16766 0.20173 0.21641 0.22104 Eigenvalues --- 0.22827 0.23013 0.23231 0.23706 0.23831 Eigenvalues --- 0.24013 0.24398 0.24739 0.24916 0.25050 Eigenvalues --- 0.25179 0.25738 0.25890 0.26267 0.26895 Eigenvalues --- 0.28618 0.29478 0.33106 0.34160 0.34717 Eigenvalues --- 0.34902 0.35393 0.35533 0.35785 0.35869 Eigenvalues --- 0.35890 0.35939 0.35974 0.36167 0.36343 Eigenvalues --- 0.36444 0.36582 0.36865 0.38134 0.40938 Eigenvalues --- 0.41115 0.41451 0.42153 0.42644 0.42969 Eigenvalues --- 0.43889 0.45209 0.45589 0.46233 0.46533 Eigenvalues --- 0.46663 0.47217 0.47509 0.47855 0.49713 Eigenvalues --- 0.50302 0.52125 0.52461 0.52599 0.53510 Eigenvalues --- 0.53935 0.54801 0.55287 0.57046 0.57620 Eigenvalues --- 0.60869 0.67144 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.48869349D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28827659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00000 0.00000 -0.00000 -0.00000 3.33862 R2 3.16939 0.00000 0.00000 0.00000 0.00000 3.16939 R3 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R4 2.60260 -0.00000 0.00000 -0.00000 -0.00000 2.60260 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 R6 2.66051 -0.00000 0.00000 0.00000 0.00000 2.66051 R7 2.56483 -0.00000 0.00000 -0.00000 -0.00000 2.56483 R8 2.49026 0.00000 0.00000 0.00000 0.00000 2.49026 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48891 0.00000 0.00000 0.00000 0.00000 2.48891 R11 2.53979 -0.00000 0.00000 -0.00000 -0.00000 2.53979 R12 2.71941 0.00000 0.00000 0.00000 0.00000 2.71941 R13 2.53312 0.00000 0.00000 0.00000 0.00000 2.53312 R14 2.51895 0.00000 0.00000 0.00000 0.00000 2.51895 R15 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92200 -0.00000 0.00000 0.00000 0.00000 2.92200 R19 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R20 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R21 2.93947 0.00000 0.00000 0.00000 0.00000 2.93947 R22 2.78231 -0.00000 0.00000 -0.00000 -0.00000 2.78231 R23 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R24 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R25 2.61312 0.00000 0.00000 0.00000 0.00000 2.61312 R26 2.03951 -0.00000 0.00000 -0.00000 -0.00000 2.03951 R27 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R28 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R29 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R30 2.58130 -0.00000 0.00000 -0.00000 -0.00000 2.58129 R31 2.60166 0.00000 0.00000 0.00000 0.00000 2.60166 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R34 2.03612 0.00000 0.00000 0.00000 0.00000 2.03612 R35 2.77332 0.00000 0.00000 -0.00000 -0.00000 2.77332 R36 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R37 2.64205 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R38 2.61227 0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R40 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R41 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R42 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R45 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A1 1.55283 0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A3 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A6 2.10712 -0.00000 0.00000 0.00000 0.00000 2.10712 A7 2.25349 -0.00000 0.00000 -0.00000 -0.00000 2.25349 A8 1.95726 0.00000 0.00000 -0.00000 -0.00000 1.95726 A9 2.01037 -0.00000 0.00000 -0.00000 -0.00000 2.01037 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15089 A11 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A12 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A13 2.21964 0.00000 0.00000 0.00000 0.00000 2.21964 A14 2.13905 0.00000 0.00000 0.00000 0.00000 2.13905 A15 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.91742 -0.00000 0.00000 -0.00000 -0.00000 1.91742 A18 1.92796 -0.00000 0.00000 -0.00000 -0.00000 1.92796 A19 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A20 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A21 1.83135 -0.00000 0.00000 -0.00000 -0.00000 1.83135 A22 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A23 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A24 1.91921 0.00000 0.00000 -0.00000 -0.00000 1.91921 A25 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A26 1.85676 -0.00000 0.00000 0.00000 0.00000 1.85676 A27 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A28 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A29 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A30 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06524 A31 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A32 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A33 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A34 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A35 2.13171 0.00000 0.00000 0.00000 0.00000 2.13171 A36 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A37 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A38 2.14048 0.00000 0.00000 0.00000 0.00000 2.14048 A39 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A40 2.03447 -0.00000 0.00000 0.00000 0.00000 2.03447 A41 2.08612 0.00000 0.00000 0.00000 0.00000 2.08612 A42 2.16167 -0.00000 0.00000 -0.00000 -0.00000 2.16167 A43 2.22622 0.00000 0.00000 0.00000 0.00000 2.22622 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.01414 -0.00000 0.00000 -0.00000 -0.00000 2.01414 A46 1.96822 -0.00000 0.00000 0.00000 0.00000 1.96822 A47 2.19331 0.00000 0.00000 0.00000 0.00000 2.19331 A48 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A49 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A50 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A51 2.22979 -0.00000 0.00000 -0.00000 -0.00000 2.22979 A52 1.99328 -0.00000 0.00000 0.00000 0.00000 1.99328 A53 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A54 2.18860 -0.00000 0.00000 -0.00000 -0.00000 2.18860 A55 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A56 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A57 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A58 2.10332 -0.00000 0.00000 -0.00000 -0.00000 2.10332 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A61 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A62 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A63 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A65 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A67 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A68 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A71 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D2 3.08064 -0.00000 0.00000 -0.00000 -0.00000 3.08064 D3 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D4 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76893 -0.00000 0.00000 -0.00000 -0.00000 -0.76893 D7 1.31532 0.00000 0.00000 -0.00000 -0.00000 1.31532 D8 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D9 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D10 -0.01130 0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D12 -0.01279 0.00000 0.00000 0.00000 0.00000 -0.01279 D13 -3.04104 0.00000 0.00000 -0.00000 -0.00000 -3.04105 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D15 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D16 0.01595 -0.00000 0.00000 -0.00000 -0.00000 0.01595 D17 -3.12851 -0.00000 0.00000 0.00000 0.00000 -3.12851 D18 3.03191 -0.00000 0.00000 0.00000 0.00000 3.03192 D19 -0.11255 0.00000 0.00000 0.00000 0.00000 -0.11255 D20 1.75961 0.00000 0.00000 0.00000 0.00000 1.75961 D21 -0.34794 0.00000 0.00000 0.00000 0.00000 -0.34794 D22 -2.44059 0.00000 0.00000 0.00000 0.00000 -2.44058 D23 -1.24438 -0.00000 0.00000 0.00000 0.00000 -1.24438 D24 2.93126 -0.00000 0.00000 0.00000 0.00000 2.93126 D25 0.83861 0.00000 0.00000 0.00000 0.00000 0.83861 D26 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D27 -3.08109 0.00000 0.00000 0.00000 0.00000 -3.08109 D28 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21157 0.00000 0.00000 0.00000 0.00000 1.21157 D31 -0.89093 -0.00000 0.00000 0.00000 0.00000 -0.89093 D32 -2.94791 -0.00000 0.00000 -0.00000 -0.00000 -2.94791 D33 -2.99364 0.00000 0.00000 -0.00000 -0.00000 -2.99364 D34 1.18706 -0.00000 0.00000 -0.00000 -0.00000 1.18706 D35 -0.86993 0.00000 0.00000 -0.00000 -0.00000 -0.86993 D36 -0.88900 0.00000 0.00000 -0.00000 -0.00000 -0.88900 D37 -2.99149 -0.00000 0.00000 -0.00000 -0.00000 -2.99149 D38 1.23471 0.00000 0.00000 -0.00000 -0.00000 1.23471 D39 -0.06885 -0.00000 0.00000 -0.00000 -0.00000 -0.06885 D40 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D41 1.95881 0.00000 0.00000 -0.00000 -0.00000 1.95881 D42 -1.09617 0.00000 0.00000 -0.00000 -0.00000 -1.09617 D43 -2.21107 -0.00000 0.00000 -0.00000 -0.00000 -2.21107 D44 1.01714 -0.00000 0.00000 -0.00000 -0.00000 1.01714 D45 0.10582 -0.00000 0.00000 0.00000 0.00000 0.10582 D46 -3.02626 -0.00000 0.00000 0.00000 0.00000 -3.02626 D47 -1.94373 0.00000 0.00000 0.00000 0.00000 -1.94372 D48 1.20737 0.00000 0.00000 0.00000 0.00000 1.20737 D49 2.24535 0.00000 0.00000 0.00000 0.00000 2.24536 D50 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D51 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D52 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D53 -0.02851 -0.00000 0.00000 -0.00000 -0.00000 -0.02851 D54 3.05263 -0.00000 0.00000 0.00000 0.00000 3.05263 D55 0.03974 0.00000 0.00000 0.00000 0.00000 0.03974 D56 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D57 -3.01668 -0.00000 0.00000 0.00000 0.00000 -3.01668 D58 0.07831 0.00000 0.00000 0.00000 0.00000 0.07831 D59 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D60 -0.05173 -0.00000 0.00000 -0.00000 -0.00000 -0.05173 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D63 -3.10151 0.00000 0.00000 0.00000 0.00000 -3.10151 D64 0.08317 0.00000 0.00000 0.00000 0.00000 0.08317 D65 0.08692 0.00000 0.00000 0.00000 0.00000 0.08692 D66 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D67 -0.03819 -0.00000 0.00000 -0.00000 -0.00000 -0.03819 D68 3.05812 0.00000 0.00000 0.00000 0.00000 3.05812 D69 3.04963 0.00000 0.00000 0.00000 0.00000 3.04963 D70 -0.04406 -0.00000 0.00000 -0.00000 -0.00000 -0.04406 D71 0.08589 0.00000 0.00000 -0.00000 -0.00000 0.08588 D72 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D73 -3.06508 0.00000 0.00000 -0.00000 -0.00000 -3.06508 D74 0.01692 0.00000 0.00000 -0.00000 -0.00000 0.01692 D75 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D76 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D77 -3.13309 -0.00000 0.00000 0.00000 0.00000 -3.13308 D78 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D79 -3.08827 0.00000 0.00000 0.00004 0.00004 -3.08823 D80 0.05439 0.00000 0.00000 0.00004 0.00004 0.05442 D81 0.06366 0.00000 0.00000 0.00004 0.00004 0.06370 D82 -3.07687 0.00000 0.00000 0.00004 0.00004 -3.07683 D83 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D86 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D87 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D89 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D90 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D97 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D106 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.625857D-12 Optimization stopped. -- Number of steps exceeded, NStep= 236 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7667 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6772 -DE/DX = 0.0 ! ! R3 R(2,17) 1.349 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3772 -DE/DX = 0.0 ! ! R5 R(4,5) 0.965 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4079 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3572 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3178 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3171 -DE/DX = 0.0 ! ! R11 R(8,12) 1.344 -DE/DX = 0.0 ! ! R12 R(8,13) 1.439 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3405 -DE/DX = 0.0 ! ! R14 R(9,24) 1.333 -DE/DX = 0.0 ! ! R15 R(10,31) 1.159 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0773 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5463 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0832 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0879 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5555 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4723 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3941 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3906 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3828 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0793 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3919 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3848 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0861 -DE/DX = 0.0 ! ! R30 R(19,20) 1.366 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3767 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0807 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4036 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0775 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4676 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3971 -DE/DX = 0.0 ! ! R37 R(25,30) 1.3981 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3824 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0801 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3973 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0798 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3982 -DE/DX = 0.0 ! ! R43 R(28,31) 1.428 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3812 -DE/DX = 0.0 ! ! R45 R(29,40) 1.08 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0797 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9708 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2597 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4937 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2773 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7714 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.729 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1154 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.143 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1857 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2367 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.576 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2648 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1763 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5587 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5845 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6435 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8601 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4639 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1841 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.1096 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9286 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8696 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1141 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.9628 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.6696 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.3845 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8892 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7668 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.1643 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.3293 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.588 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9939 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1286 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6809 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1381 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.5579 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.7527 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6407 -DE/DX = 0.0 ! ! A39 A(18,19,20) 117.7073 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.5666 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.5259 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.8545 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.5532 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0429 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.4019 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7704 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6677 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.4855 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9073 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3342 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7574 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.2067 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3937 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3973 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5182 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1035 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3783 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5116 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7884 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6995 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6633 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3141 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0225 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2613 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.835 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9037 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.615 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9826 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4023 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5703 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1455 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2841 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0196 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9808 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3347 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5079 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1245 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7773 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -163.2494 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.0565 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.3624 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1819 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7225 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6474 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5265 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7328 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.2391 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3406 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2083 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9139 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2505 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.7159 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.4484 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.8183 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.9352 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.8351 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.2976 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.9489 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.049 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4589 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5333 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.3682 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.839 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.4176 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.0463 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.903 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5227 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.0134 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.8434 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.9359 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.3999 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.7434 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.9447 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.982 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 112.2316 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.8057 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.6849 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2779 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.0633 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3922 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.3672 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.1774 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.6495 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.806 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.8481 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.3118 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.6337 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9027 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.2767 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.6066 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.843 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.4869 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.68 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9636 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0164 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6273 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.7032 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.7653 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.9803 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.5512 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1882 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.2175 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7308 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5246 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.9208 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.4935 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6162 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9696 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1085 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5486 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.5125 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0724 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.9425 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.1183 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6496 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.2896 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8201 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4407 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1189 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6203 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8298 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0886 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1107 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9709 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0367 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.964 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7079 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2194 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0551 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9612 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8725 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1113 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0633 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9782 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.953 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0055 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0202 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9378 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9381 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233353 5.344308 7.762076 2 9 0 -0.192803 7.364493 1.408831 3 9 0 2.988634 10.101256 4.849799 4 8 0 2.753314 5.899695 5.089462 5 1 0 1.810226 5.708269 5.017225 6 7 0 4.879504 6.223228 1.535619 7 7 0 4.822755 8.231668 2.565758 8 7 0 4.702746 7.230422 3.465411 9 7 0 1.899197 7.717134 8.766762 10 7 0 -0.129071 9.168658 15.927183 11 6 0 4.929750 7.575340 1.428890 12 6 0 4.726995 6.045092 2.832376 13 6 0 4.435485 7.514597 4.850573 14 6 0 2.939406 7.292769 5.172215 15 6 0 2.056324 8.057331 4.144993 16 6 0 1.276532 7.346196 3.234060 17 6 0 0.555192 8.056939 2.292436 18 6 0 0.538580 9.448501 2.268190 19 6 0 1.343675 10.156658 3.144543 20 6 0 2.093874 9.443096 4.035544 21 6 0 2.584514 7.821475 6.499730 22 6 0 2.229486 7.105357 7.620684 23 6 0 1.796168 5.502946 9.373472 24 6 0 1.660169 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084665 6.438178 12.147074 27 6 0 0.722381 6.908533 13.395442 28 6 0 0.550622 8.280953 13.594275 29 6 0 0.744828 9.175773 12.537579 30 6 0 1.106539 8.695420 11.294141 31 6 0 0.175597 8.770775 14.882158 32 1 0 5.055365 8.089320 0.490447 33 1 0 4.634193 5.108357 3.353481 34 1 0 1.258249 6.267560 3.202146 35 1 0 -0.146289 9.934174 1.579243 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648516 4.628800 9.985848 38 1 0 1.217862 5.374846 12.012005 39 1 0 0.573405 6.221111 14.214729 40 1 0 0.611202 10.235630 12.696372 41 1 0 1.258314 9.376607 10.470361 42 1 0 4.713461 8.545389 5.033825 43 1 0 5.020861 6.851117 5.483615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094442 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214966 0.000000 5 H 2.801019 4.446989 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440430 4.153933 4.669822 7 N 6.484102 5.219798 3.475083 4.011206 4.631692 8 N 5.302514 5.311675 3.618895 2.865076 3.618252 9 N 2.598337 7.657674 4.713121 4.189885 4.254700 10 N 9.320712 14.630161 11.545487 11.681201 11.608718 11 C 7.235835 5.126930 4.674484 4.576511 5.108183 12 C 5.568778 5.288829 4.852253 3.001832 3.659858 13 C 4.246927 5.769677 2.963812 2.344073 3.191016 14 C 3.316986 4.896830 2.827362 1.407883 1.951848 15 C 4.524945 3.609041 2.354482 2.456260 2.517826 16 C 5.042419 2.343233 3.623847 2.777727 2.479378 17 C 6.331789 1.348976 4.079336 4.160384 3.809965 18 C 7.063953 2.369917 3.618503 5.045656 4.812859 19 C 6.728436 3.629001 2.369992 4.887896 4.848997 20 C 5.541350 4.055750 1.377237 3.755169 3.872090 21 C 2.802354 5.817179 2.843060 2.389684 2.694992 22 C 1.766721 6.672462 4.150846 2.852210 2.984230 23 C 1.677169 8.417653 6.559730 4.407526 4.361106 24 C 2.557299 8.559284 6.029032 4.879373 4.869718 25 C 3.983313 9.786915 7.035962 6.335607 6.300966 26 C 4.663072 10.853563 8.384120 7.272155 7.203745 27 C 6.038597 12.030142 9.399862 8.609980 8.533379 28 C 6.743146 12.242452 9.258686 9.102422 9.042737 29 C 6.300894 11.314102 8.061832 8.380999 8.349513 30 C 4.997514 10.058778 6.859170 7.001856 6.986982 31 C 8.165207 13.551527 10.503884 10.525427 10.457908 32 H 8.268944 5.376995 5.227162 5.589708 6.057397 33 H 5.025476 5.672011 5.465883 2.679095 3.332076 34 H 4.753544 2.554367 4.517325 2.435674 1.977877 35 H 8.059590 2.575745 4.533453 6.083285 5.788432 36 H 3.747909 6.102808 2.177335 3.367554 3.651763 37 H 2.408142 9.189107 7.623824 5.177871 5.087103 38 H 4.369674 10.880072 8.761951 7.110181 7.027731 39 H 6.720190 12.879652 10.420690 9.387535 9.294450 40 H 7.134682 11.674692 8.199936 9.014103 8.994662 41 H 4.954286 9.394981 5.925356 6.578603 6.595301 42 H 4.882746 6.213415 2.330154 3.293170 4.059347 43 H 3.902827 6.636996 3.885238 2.490448 3.439739 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183982 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280274 13.505517 7.582376 0.000000 11 C 1.357248 1.317073 2.077960 7.940322 15.437967 12 C 1.317790 2.204852 1.343997 6.783001 14.311254 13 C 3.585207 2.425809 1.439048 4.670151 12.093898 14 C 4.258254 3.349948 2.454879 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636936 12.034576 16 C 4.138498 3.715695 3.435967 5.579973 12.900096 17 C 4.757620 4.279875 4.388759 6.621081 13.697097 18 C 5.457350 4.463562 4.867596 6.861512 13.678164 19 C 5.528345 4.018031 4.466450 6.153798 12.905077 20 C 4.937298 3.327855 3.468024 5.039967 12.100739 21 C 5.697699 4.544680 3.747445 2.370650 9.902289 22 C 6.695429 5.791882 4.837246 1.340468 8.877946 23 C 8.453267 7.934175 6.807170 2.298117 7.752104 24 C 8.844085 7.969742 6.992068 1.332971 6.837549 25 C 10.264088 9.270738 8.353273 2.431061 5.370234 26 C 11.271645 10.439901 9.438720 3.704821 4.818496 27 C 12.585973 11.655292 10.702918 4.843905 3.498977 28 C 12.976311 11.827162 10.997165 5.043950 2.586979 29 C 12.118423 10.814714 10.087305 4.204671 3.500453 30 C 10.750617 9.497895 8.738875 2.823650 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116482 8.865513 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045380 34 H 3.986574 4.119273 3.586220 5.785934 13.125075 35 H 6.247529 5.344449 5.863535 7.794851 14.368357 36 H 6.181734 4.673868 4.143966 2.545962 9.701689 37 H 9.186286 8.838223 7.655904 3.329687 7.685674 38 H 11.130231 10.506582 9.414449 4.059819 5.615680 39 H 13.390382 12.561762 11.559326 5.803116 3.480517 40 H 12.604768 11.152685 10.534830 4.841858 3.482036 41 H 10.143295 8.746364 8.095650 2.463094 5.634269 42 H 4.202076 2.490325 2.046747 4.747727 11.937497 43 H 4.000113 3.234047 2.078033 4.612356 11.872696 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592290 2.540238 1.555498 0.000000 16 C 4.081317 3.709437 3.552529 2.554301 1.394127 17 C 4.484909 4.662939 4.679196 3.815961 2.384400 18 C 4.847219 5.426262 5.059106 4.341026 2.785909 19 C 4.739895 5.333787 4.410251 3.854825 2.432271 20 C 4.280812 4.464008 3.141102 2.575044 1.390587 21 C 5.592328 4.603829 2.497996 1.472336 2.424747 22 C 6.771309 5.503599 3.564748 2.556191 3.607862 23 C 8.788091 7.188158 5.609756 4.707550 5.824909 24 C 8.969160 7.608759 5.669436 4.773104 5.746758 25 C 10.325552 9.034233 6.989853 6.140868 7.021116 26 C 11.443657 10.009229 8.100963 7.267671 8.221866 27 C 12.702164 11.329644 9.336447 8.525509 9.416473 28 C 12.948793 11.758386 9.598531 8.809875 9.571107 29 C 11.978227 10.947592 8.687376 7.912677 8.567756 30 C 10.639300 9.577756 7.348183 6.542539 7.240137 31 C 14.318570 13.165934 10.970748 10.203241 10.923958 32 H 1.077326 3.125913 4.441313 5.199108 4.727682 33 H 3.142835 1.075934 2.840909 3.309343 3.996041 34 H 4.281898 3.495486 3.790415 2.785411 2.174664 35 H 5.599364 6.359575 6.127692 5.422913 3.867443 36 H 5.843315 5.198189 2.903873 2.186902 2.666431 37 H 9.626532 7.915496 6.516600 5.651035 6.785037 38 H 11.429025 9.850321 8.137428 7.309232 8.353959 39 H 13.575322 12.117807 10.211571 9.408160 10.342647 40 H 12.356502 11.480365 9.142523 8.407967 8.942005 41 H 9.923316 9.026049 6.718892 5.936228 6.510576 42 H 3.739429 3.331372 1.083228 2.176115 2.844046 43 H 4.119903 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382802 0.000000 18 C 2.428407 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389020 2.706917 2.354254 1.365963 0.000000 21 C 3.549832 4.677062 4.973830 4.272007 2.990417 22 C 4.495398 5.665597 6.082654 5.489166 4.282130 23 C 6.431173 7.629153 8.223987 7.788540 6.641302 24 C 6.545365 7.634426 7.998956 7.393605 6.290130 25 C 7.850299 8.852050 9.098705 8.430210 7.405382 26 C 8.961201 10.000730 10.341789 9.743703 8.708900 27 C 10.185889 11.163491 11.414945 10.771131 9.793503 28 C 10.427597 11.304060 11.386111 10.646319 9.752002 29 C 9.496606 10.307798 10.275080 9.463079 8.612547 30 C 8.173997 9.041147 9.075104 8.282959 7.363497 31 C 11.786419 12.615655 12.637375 11.876729 11.035435 32 H 4.728555 4.847656 5.040743 5.009467 4.813612 33 H 4.036840 5.143754 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360492 36 H 3.948192 4.854924 4.842633 3.901276 2.687327 37 H 7.287610 8.493296 9.166445 8.800773 7.666936 38 H 8.996776 10.104591 10.582911 10.075388 8.996776 39 H 11.060529 12.062822 12.374856 11.774161 10.784657 40 H 9.915990 10.629756 10.458099 9.580198 8.822492 41 H 7.515781 8.313505 8.234003 7.367726 6.489180 42 H 4.060752 5.004498 5.088613 4.185814 2.943583 43 H 4.396090 5.619594 6.097230 5.469878 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775641 2.414074 0.000000 24 C 3.515690 2.218250 1.403636 0.000000 25 C 4.792686 3.598280 2.551546 1.467575 0.000000 26 C 6.004627 4.716349 3.012268 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765396 2.413278 28 C 7.394621 6.315410 5.204218 4.250609 2.783256 29 C 6.455555 5.537751 4.960499 3.745548 2.413854 30 C 5.092600 4.157355 3.788991 2.470722 1.398111 31 C 8.773206 7.727941 6.606858 5.678594 4.211264 32 H 6.502948 7.732662 9.809172 9.939381 11.272770 33 H 4.632610 5.289579 6.667112 7.264849 8.713826 34 H 3.879135 4.600944 6.241736 6.585046 7.952686 35 H 6.010987 7.081350 9.173818 8.918109 9.959510 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077467 2.232317 2.933765 38 H 6.183761 4.827188 2.704200 2.736356 2.159499 39 H 8.131847 6.856087 5.044668 4.638504 3.393213 40 H 6.936893 6.179001 5.902889 4.610728 3.394510 41 H 4.465776 3.771261 4.061736 2.659486 2.142594 42 H 2.684277 3.864669 6.049761 5.868277 7.063601 43 H 2.812450 3.524696 5.229455 5.430413 6.752144 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786111 2.424214 1.398223 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444839 1.428009 2.446446 3.707586 32 H 12.424560 13.664111 13.857841 12.841125 11.518698 33 H 9.575742 10.926294 11.472349 10.771197 9.400290 34 H 8.948239 10.227477 10.608998 9.791405 8.449728 35 H 11.198941 12.228314 12.148244 11.020634 9.873365 36 H 6.234690 7.305144 7.293880 6.206546 4.909628 37 H 2.874486 4.204788 5.250175 5.291781 4.306131 38 H 1.080120 2.124052 3.375537 3.866140 3.399108 39 H 2.140959 1.079803 2.151379 3.401801 3.864747 40 H 3.866075 3.401563 2.151897 1.079984 2.140994 41 H 3.387607 3.864545 3.385280 2.139483 1.079659 42 H 8.258741 9.408755 9.522629 8.511977 7.226615 43 H 7.750215 9.004290 9.370714 8.570116 7.244694 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891965 4.154575 0.000000 34 H 11.994203 5.009013 3.572626 0.000000 35 H 13.357569 5.625493 7.020644 4.248599 0.000000 36 H 8.610217 6.654039 5.401521 4.512157 5.828830 37 H 6.580220 10.665105 7.289207 6.989739 10.101452 38 H 4.566884 12.443516 9.311947 8.855065 11.466948 39 H 2.665426 14.557957 11.648817 11.033955 13.189401 40 H 2.667060 13.165935 11.391356 10.310411 11.146983 41 H 4.582931 10.755157 8.959045 7.905259 9.018635 42 H 10.845860 4.578994 3.826620 4.525709 6.122094 43 H 10.746826 5.144519 2.779243 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585524 2.201672 0.000000 39 H 8.302039 4.644863 2.446116 0.000000 40 H 6.531073 6.313438 4.946070 4.292225 0.000000 41 H 4.104121 4.788390 4.288635 4.944345 2.472205 42 H 2.671270 7.018268 8.424165 10.335925 8.854382 43 H 3.371640 6.048265 7.698185 9.818815 9.106255 41 42 43 41 H 0.000000 42 H 6.494990 0.000000 43 H 6.738138 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356114 0.0584201 0.0556193 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33819 -24.89375 -24.88837 -19.36038 -14.57530 Alpha occ. eigenvalues -- -14.52103 -14.50900 -14.49254 -14.47610 -10.42126 Alpha occ. eigenvalues -- -10.41132 -10.39197 -10.39056 -10.39038 -10.38127 Alpha occ. eigenvalues -- -10.38064 -10.37716 -10.37206 -10.36701 -10.36273 Alpha occ. eigenvalues -- -10.35698 -10.35405 -10.34369 -10.34307 -10.34226 Alpha occ. eigenvalues -- -10.33923 -10.33465 -10.32120 -10.31067 -10.27988 Alpha occ. eigenvalues -- -8.12439 -6.06079 -6.05727 -6.05567 -1.25345 Alpha occ. eigenvalues -- -1.24133 -1.12046 -1.10561 -1.03613 -0.94810 Alpha occ. eigenvalues -- -0.94188 -0.91671 -0.89533 -0.87836 -0.86960 Alpha occ. eigenvalues -- -0.86553 -0.83395 -0.80082 -0.79969 -0.77056 Alpha occ. eigenvalues -- -0.76014 -0.74570 -0.69540 -0.68584 -0.65876 Alpha occ. eigenvalues -- -0.65540 -0.63896 -0.62937 -0.62618 -0.61610 Alpha occ. eigenvalues -- -0.60309 -0.58997 -0.57251 -0.56840 -0.55218 Alpha occ. eigenvalues -- -0.54325 -0.53712 -0.52475 -0.51535 -0.51380 Alpha occ. eigenvalues -- -0.49869 -0.49033 -0.48355 -0.47953 -0.47632 Alpha occ. eigenvalues -- -0.47611 -0.46274 -0.46085 -0.45524 -0.45189 Alpha occ. eigenvalues -- -0.44498 -0.44101 -0.43617 -0.43160 -0.42911 Alpha occ. eigenvalues -- -0.42541 -0.40714 -0.40399 -0.39216 -0.39069 Alpha occ. eigenvalues -- -0.38893 -0.38337 -0.37432 -0.36350 -0.35894 Alpha occ. eigenvalues -- -0.35366 -0.34313 -0.34156 -0.33181 -0.32950 Alpha occ. eigenvalues -- -0.31037 -0.30323 -0.29367 -0.28592 -0.27303 Alpha occ. eigenvalues -- -0.26600 -0.24461 -0.19452 Alpha virt. eigenvalues -- -0.15309 -0.06955 -0.01961 -0.00953 0.00739 Alpha virt. eigenvalues -- 0.01286 0.01613 0.02294 0.03777 0.04132 Alpha virt. eigenvalues -- 0.05996 0.07232 0.09161 0.10753 0.10998 Alpha virt. eigenvalues -- 0.11597 0.12558 0.13509 0.14494 0.14869 Alpha virt. eigenvalues -- 0.15653 0.15980 0.16503 0.17454 0.17672 Alpha virt. eigenvalues -- 0.18259 0.18384 0.18460 0.19048 0.20015 Alpha virt. eigenvalues -- 0.20558 0.21295 0.21450 0.22769 0.22988 Alpha virt. eigenvalues -- 0.23759 0.24900 0.25424 0.26520 0.27816 Alpha virt. eigenvalues -- 0.28150 0.29439 0.30199 0.30848 0.31312 Alpha virt. eigenvalues -- 0.32952 0.33329 0.35178 0.35332 0.35911 Alpha virt. eigenvalues -- 0.36914 0.37975 0.39306 0.40608 0.40919 Alpha virt. eigenvalues -- 0.42131 0.43981 0.45296 0.45778 0.47158 Alpha virt. eigenvalues -- 0.48016 0.49060 0.49717 0.49945 0.50613 Alpha virt. eigenvalues -- 0.50835 0.52032 0.52645 0.53624 0.53682 Alpha virt. eigenvalues -- 0.54054 0.54724 0.55434 0.55627 0.56214 Alpha virt. eigenvalues -- 0.56462 0.56937 0.57492 0.58301 0.58408 Alpha virt. eigenvalues -- 0.59122 0.59773 0.60103 0.60302 0.60664 Alpha virt. eigenvalues -- 0.61469 0.62083 0.62549 0.62826 0.63092 Alpha virt. eigenvalues -- 0.64404 0.64762 0.65388 0.66278 0.66722 Alpha virt. eigenvalues -- 0.66908 0.67446 0.67639 0.68052 0.69012 Alpha virt. eigenvalues -- 0.70718 0.70881 0.71512 0.71830 0.72856 Alpha virt. eigenvalues -- 0.73056 0.73265 0.74097 0.75139 0.76339 Alpha virt. eigenvalues -- 0.76738 0.77283 0.77795 0.77976 0.78911 Alpha virt. eigenvalues -- 0.79261 0.79602 0.80102 0.80584 0.80957 Alpha virt. eigenvalues -- 0.82524 0.82763 0.83637 0.83902 0.84305 Alpha virt. eigenvalues -- 0.84571 0.85214 0.86182 0.86796 0.87012 Alpha virt. eigenvalues -- 0.87305 0.88077 0.88734 0.88987 0.89413 Alpha virt. eigenvalues -- 0.90364 0.90588 0.90980 0.92185 0.92973 Alpha virt. eigenvalues -- 0.93361 0.94334 0.94769 0.95521 0.96899 Alpha virt. eigenvalues -- 0.98423 0.99143 0.99557 1.00549 1.01784 Alpha virt. eigenvalues -- 1.02100 1.03178 1.04644 1.05760 1.06728 Alpha virt. eigenvalues -- 1.08084 1.10532 1.11409 1.12090 1.13630 Alpha virt. eigenvalues -- 1.14215 1.15766 1.16933 1.17053 1.18496 Alpha virt. eigenvalues -- 1.19813 1.21633 1.21862 1.23076 1.23508 Alpha virt. eigenvalues -- 1.24289 1.24937 1.25518 1.25858 1.27696 Alpha virt. eigenvalues -- 1.28300 1.30111 1.30430 1.30897 1.31379 Alpha virt. eigenvalues -- 1.32167 1.33525 1.35431 1.35798 1.35970 Alpha virt. eigenvalues -- 1.36689 1.37182 1.37489 1.37840 1.38793 Alpha virt. eigenvalues -- 1.39367 1.40594 1.41808 1.42542 1.43385 Alpha virt. eigenvalues -- 1.44126 1.44694 1.46171 1.47283 1.47661 Alpha virt. eigenvalues -- 1.48036 1.49399 1.50182 1.50399 1.50935 Alpha virt. eigenvalues -- 1.51817 1.52879 1.53991 1.54252 1.56626 Alpha virt. eigenvalues -- 1.58247 1.59302 1.61981 1.63391 1.63874 Alpha virt. eigenvalues -- 1.66725 1.67175 1.68715 1.70445 1.71990 Alpha virt. eigenvalues -- 1.73369 1.74620 1.76026 1.76353 1.77245 Alpha virt. eigenvalues -- 1.78077 1.78472 1.79205 1.79813 1.80920 Alpha virt. eigenvalues -- 1.82141 1.82306 1.83434 1.84454 1.85096 Alpha virt. eigenvalues -- 1.85609 1.87746 1.88481 1.88772 1.89247 Alpha virt. eigenvalues -- 1.90150 1.91214 1.91629 1.92125 1.92291 Alpha virt. eigenvalues -- 1.92894 1.93161 1.95391 1.95748 1.96021 Alpha virt. eigenvalues -- 1.96486 1.96872 1.97290 1.98587 1.99753 Alpha virt. eigenvalues -- 2.00032 2.00946 2.02098 2.03055 2.03545 Alpha virt. eigenvalues -- 2.04524 2.05679 2.05934 2.06878 2.07377 Alpha virt. eigenvalues -- 2.08208 2.09525 2.10500 2.11183 2.11281 Alpha virt. eigenvalues -- 2.12603 2.13469 2.15044 2.16484 2.17012 Alpha virt. eigenvalues -- 2.19113 2.20021 2.21769 2.22979 2.24286 Alpha virt. eigenvalues -- 2.24861 2.25123 2.26252 2.27227 2.27454 Alpha virt. eigenvalues -- 2.28072 2.29847 2.30209 2.30576 2.31339 Alpha virt. eigenvalues -- 2.32005 2.32666 2.34486 2.35688 2.36927 Alpha virt. eigenvalues -- 2.37389 2.38797 2.39165 2.39727 2.40100 Alpha virt. eigenvalues -- 2.42345 2.43125 2.43493 2.43865 2.44787 Alpha virt. eigenvalues -- 2.46609 2.47084 2.48136 2.48781 2.49257 Alpha virt. eigenvalues -- 2.49836 2.50938 2.51704 2.52413 2.52749 Alpha virt. eigenvalues -- 2.54358 2.55470 2.57007 2.58618 2.59356 Alpha virt. eigenvalues -- 2.59617 2.60230 2.61374 2.62470 2.63155 Alpha virt. eigenvalues -- 2.63290 2.63991 2.64501 2.65548 2.66142 Alpha virt. eigenvalues -- 2.66786 2.67348 2.69343 2.70219 2.71035 Alpha virt. eigenvalues -- 2.71919 2.74111 2.75720 2.76438 2.77415 Alpha virt. eigenvalues -- 2.80041 2.81692 2.82050 2.82588 2.82705 Alpha virt. eigenvalues -- 2.84257 2.87375 2.88692 2.90248 2.93659 Alpha virt. eigenvalues -- 2.94972 2.96224 2.97051 2.97866 3.04058 Alpha virt. eigenvalues -- 3.04902 3.06337 3.06972 3.09372 3.12290 Alpha virt. eigenvalues -- 3.14053 3.15838 3.17869 3.18363 3.20773 Alpha virt. eigenvalues -- 3.25163 3.25917 3.29891 3.32462 3.35514 Alpha virt. eigenvalues -- 3.38335 3.40854 3.41105 3.43606 3.44361 Alpha virt. eigenvalues -- 3.48038 3.50826 3.51275 3.56540 3.66717 Alpha virt. eigenvalues -- 3.80644 3.82671 3.92620 4.02313 4.04067 Alpha virt. eigenvalues -- 4.04734 4.09102 4.10879 4.11655 4.13365 Alpha virt. eigenvalues -- 4.14520 4.16346 4.17711 4.21804 4.23753 Alpha virt. eigenvalues -- 4.27635 4.32015 4.33179 4.38001 4.40188 Alpha virt. eigenvalues -- 4.40798 4.41913 4.46137 4.51087 4.60715 Alpha virt. eigenvalues -- 4.63883 4.69799 4.77233 4.88872 5.21912 Alpha virt. eigenvalues -- 5.47825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.168329 -0.000000 -0.000004 0.022224 -0.000426 0.000000 2 F -0.000000 9.124464 0.000000 0.000000 -0.000000 0.000000 3 F -0.000004 0.000000 9.171908 0.000012 0.000001 -0.000000 4 O 0.022224 0.000000 0.000012 8.208839 0.288808 -0.000049 5 H -0.000426 -0.000000 0.000001 0.288808 0.381512 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000049 0.000006 6.765010 7 N -0.000000 0.000000 -0.000024 0.000143 0.000004 -0.068782 8 N -0.000019 -0.000000 -0.000562 -0.003774 -0.000154 -0.074699 9 N -0.077745 -0.000000 -0.000008 0.000249 0.000007 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000019 0.000001 0.000002 0.454119 12 C 0.000002 -0.000000 -0.000015 0.003366 -0.000423 0.506056 13 C -0.000195 0.000000 -0.002771 -0.066053 0.008329 0.006059 14 C -0.002016 -0.000021 -0.002402 0.194285 -0.025056 -0.000091 15 C 0.000883 0.004542 -0.065056 -0.036153 -0.005547 -0.000240 16 C -0.000045 -0.043408 0.001932 -0.004266 0.004479 -0.000508 17 C -0.000010 0.270465 0.000211 0.000927 -0.000011 -0.000062 18 C 0.000001 -0.043629 0.001669 -0.000006 -0.000033 0.000001 19 C -0.000002 0.004089 -0.038419 -0.000084 0.000006 0.000003 20 C -0.000068 0.000030 0.231084 0.002626 0.000438 0.000028 21 C -0.072248 0.000000 -0.003408 -0.056172 -0.003884 -0.000002 22 C 0.273538 0.000000 0.001002 -0.007669 0.001331 0.000000 23 C 0.323132 0.000000 0.000000 0.000656 -0.000154 0.000000 24 C -0.065119 0.000000 -0.000000 0.000028 -0.000003 -0.000000 25 C 0.002290 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000127 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000140 -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 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.041818 33 H 0.000030 -0.000000 0.000000 0.005367 -0.000219 -0.030030 34 H -0.000064 -0.001241 -0.000018 0.007004 0.001090 0.000031 35 H -0.000000 0.000256 -0.000012 -0.000000 -0.000000 0.000000 36 H 0.004365 -0.000000 0.020234 0.002791 -0.000035 -0.000000 37 H -0.027355 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000032 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000089 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012894 0.003016 -0.000206 -0.000198 43 H 0.001005 -0.000000 0.000175 -0.001752 -0.000289 0.000088 7 8 9 10 11 12 1 S -0.000000 -0.000019 -0.077745 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F -0.000024 -0.000562 -0.000008 0.000000 0.000019 -0.000015 4 O 0.000143 -0.003774 0.000249 0.000000 0.000001 0.003366 5 H 0.000004 -0.000154 0.000007 0.000000 0.000002 -0.000423 6 N -0.068782 -0.074699 -0.000000 0.000000 0.454119 0.506056 7 N 6.788053 0.283602 -0.000000 0.000000 0.473766 -0.103791 8 N 0.283602 6.728989 0.000000 0.000000 -0.113431 0.380223 9 N -0.000000 0.000000 6.924376 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.710223 0.000000 0.000000 11 C 0.473766 -0.113431 0.000000 0.000000 4.679660 -0.118458 12 C -0.103791 0.380223 0.000000 0.000000 -0.118458 4.672812 13 C -0.050879 0.247874 -0.000029 0.000000 0.008901 -0.043404 14 C -0.002270 -0.043849 0.002869 -0.000000 -0.000107 -0.001110 15 C -0.000173 -0.011747 -0.000094 -0.000000 0.000645 -0.000115 16 C -0.001032 0.004167 -0.000001 0.000000 0.000547 0.003543 17 C 0.000129 -0.000201 -0.000000 0.000000 0.000338 0.000015 18 C -0.000126 0.000056 0.000000 0.000000 0.000001 0.000003 19 C 0.000115 -0.000249 -0.000001 0.000000 -0.000005 -0.000030 20 C 0.004660 -0.002842 -0.000023 0.000000 0.000074 -0.000036 21 C -0.000133 0.004838 -0.044114 0.000000 -0.000007 0.000392 22 C -0.000001 -0.000013 0.372293 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109985 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.466704 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064013 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005307 -0.000099 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000128 0.000001 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.100169 0.000000 0.000000 29 C -0.000000 0.000000 0.000647 0.000026 0.000000 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-0.030181 0.529722 4.843497 0.496744 30 C 0.496161 -0.065997 -0.046063 -0.035582 0.496744 4.945943 31 C 0.001341 0.005235 -0.039280 0.243645 -0.039844 0.004886 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.005665 0.002469 0.000103 0.000001 0.000002 -0.000182 38 H -0.036274 0.372533 -0.029173 0.003576 0.000529 0.004457 39 H 0.002942 -0.027395 0.378876 -0.039620 0.004021 0.000574 40 H 0.003121 0.000501 0.004109 -0.040507 0.379512 -0.027796 41 H -0.040269 0.004599 0.000458 0.003760 -0.032778 0.376975 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000030 -0.000064 -0.000000 0.004365 2 F 0.000000 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0.006662 0.360552 -0.000013 19 C 0.000000 0.000001 0.000000 -0.000190 -0.032367 0.000172 20 C 0.000000 0.000001 -0.000010 0.003615 0.003134 0.000211 21 C 0.000000 -0.000000 0.000051 0.000593 0.000002 0.343905 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.024259 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000054 24 C 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000478 25 C 0.001341 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005235 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039280 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.243645 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039844 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004886 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.668818 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.531107 -0.000122 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000122 0.494530 0.000118 0.000000 -0.000001 34 H -0.000000 0.000000 0.000118 0.563182 -0.000162 -0.000022 35 H 0.000000 0.000000 0.000000 -0.000162 0.593761 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000022 0.000000 0.485996 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000216 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006120 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006253 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000020 -0.000085 -0.000000 -0.000000 0.000600 43 H -0.000000 0.000005 0.001121 -0.000007 -0.000000 0.000043 37 38 39 40 41 42 1 S -0.027355 0.000032 -0.000000 -0.000000 0.000089 -0.000022 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 0.012894 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003016 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000206 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000198 7 N 0.000000 0.000000 0.000000 0.000000 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24 C -0.005846 -0.011539 -0.000186 -0.000181 -0.012567 0.000000 25 C -0.005665 -0.036274 0.002942 0.003121 -0.040269 0.000000 26 C 0.002469 0.372533 -0.027395 0.000501 0.004599 0.000000 27 C 0.000103 -0.029173 0.378876 0.004109 0.000458 -0.000000 28 C 0.000001 0.003576 -0.039620 -0.040507 0.003760 0.000000 29 C 0.000002 0.000529 0.004021 0.379512 -0.032778 -0.000000 30 C -0.000182 0.004457 0.000574 -0.027796 0.376975 -0.000000 31 C 0.000000 -0.000216 -0.006120 -0.006253 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000085 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000600 37 H 0.449368 0.002473 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002473 0.548755 -0.004678 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004678 0.534618 -0.000130 0.000015 0.000000 40 H 0.000000 0.000015 -0.000130 0.536365 -0.004623 0.000000 41 H -0.000008 -0.000130 0.000015 -0.004623 0.536455 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506348 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017264 43 1 S 0.001005 2 F -0.000000 3 F 0.000175 4 O -0.001752 5 H -0.000289 6 N 0.000088 7 N 0.002618 8 N -0.035283 9 N -0.000020 10 N 0.000000 11 C -0.000228 12 C -0.000757 13 C 0.383567 14 C -0.038056 15 C 0.006038 16 C 0.000031 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000006 21 C -0.002360 22 C 0.001069 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001121 34 H -0.000007 35 H -0.000000 36 H 0.000043 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017264 43 H 0.517795 Mulliken charges: 1 1 S 0.449139 2 F -0.315545 3 F -0.328445 4 O -0.564363 5 H 0.350429 6 N -0.514924 7 N -0.285346 8 N -0.297051 9 N -0.485246 10 N -0.513423 11 C 0.205811 12 C 0.299536 13 C -0.031616 14 C 0.141339 15 C 0.007089 16 C -0.209110 17 C 0.334567 18 C -0.218601 19 C -0.210943 20 C 0.270239 21 C -0.031738 22 C 0.049435 23 C -0.306549 24 C 0.282721 25 C 0.062991 26 C -0.125967 27 C -0.089223 28 C 0.050934 29 C -0.082297 30 C -0.111102 31 C 0.265533 32 H 0.144659 33 H 0.170714 34 H 0.134196 35 H 0.114384 36 H 0.200368 37 H 0.217948 38 H 0.145138 39 H 0.156535 40 H 0.155336 41 H 0.152278 42 H 0.177696 43 H 0.182471 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.449139 2 F -0.315545 3 F -0.328445 4 O -0.213935 6 N -0.514924 7 N -0.285346 8 N -0.297051 9 N -0.485246 10 N -0.513423 11 C 0.350470 12 C 0.470250 13 C 0.328551 14 C 0.141339 15 C 0.007089 16 C -0.074914 17 C 0.334567 18 C -0.104217 19 C -0.210943 20 C 0.270239 21 C 0.168630 22 C 0.049435 23 C -0.088600 24 C 0.282721 25 C 0.062991 26 C 0.019171 27 C 0.067312 28 C 0.050934 29 C 0.073039 30 C 0.041176 31 C 0.265533 Electronic spatial extent (au): = 101786.0300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9742 Y= -11.5280 Z= 9.5608 Tot= 15.0085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.7846 YY= -349.6681 ZZ= -142.0656 XY= -8.7462 XZ= 46.5735 YZ= -22.7873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.7215 YY= -126.1620 ZZ= 81.4405 XY= -8.7462 XZ= 46.5735 YZ= -22.7873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.6256 YYY= -6069.7039 ZZZ= -4721.0370 XYY= -569.1890 XXY= -1385.5699 XXZ= -1123.2556 XZZ= 150.7712 YZZ= -2071.2302 YYZ= -2007.4459 XYZ= 237.4249 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7469.1520 YYYY= -85693.0084 ZZZZ= -105413.0356 XXXY= -8293.0933 XXXZ= -5338.8358 YYYX= -10878.3907 YYYZ= -38253.4576 ZZZX= -66.4704 ZZZY= -48846.3049 XXYY= -12381.8787 XXZZ= -12162.1863 YYZZ= -34187.5877 XXYZ= -8860.8484 YYXZ= -783.7114 ZZXY= 544.7553 N-N= 2.822007673621D+03 E-N=-9.752209358300D+03 KE= 1.743616490414D+03 ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed May 31 19:34:01 2023. Job cpu time: 1 days 18 hours 53 minutes 49.2 seconds. Elapsed time: 0 days 10 hours 44 minutes 21.1 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 26 Scr= 1